#METABOLOMICS WORKBENCH tdhorvath_20250728_175958 DATATRACK_ID:6224 STUDY_ID:ST004088 ANALYSIS_ID:AN006778 PROJECT_ID:PR002567 VERSION 1 CREATED_ON July 30, 2025, 6:28 am #PROJECT PR:PROJECT_TITLE Maternal Vitamin D Status Influences Neuroactive Metabolites in Breast Milk and PR:PROJECT_TITLE Shapes the Infant Gut Metabolome PR:PROJECT_TYPE Basic Research - Nutrition in Pregnancy Study PR:PROJECT_SUMMARY Human milk contains multiple bioactive components, many of which are influenced PR:PROJECT_SUMMARY by the mother's nutritional status. Previous research has demonstrated that PR:PROJECT_SUMMARY adequate maternal vitamin D levels can influence the protein, lipid, microbial, PR:PROJECT_SUMMARY and immunological profiles of breast milk. However, the impact of maternal PR:PROJECT_SUMMARY vitamin D status on neurotransmitters in breast milk and the infant gut remains PR:PROJECT_SUMMARY largely unexplored. We conducted a post-hoc analysis using breast milk and PR:PROJECT_SUMMARY matched infant stool samples from a 3-month randomized controlled trial where PR:PROJECT_SUMMARY exclusively breastfeeding mothers were examined for vitamin D levels and PR:PROJECT_SUMMARY categorized as sufficient or deficient for vitamin D. Neuroactive metabolites PR:PROJECT_SUMMARY and short-chain fatty acids (SCFAs) were quantified using both targeted and PR:PROJECT_SUMMARY non-targeted liquid chromatography with tandem mass spectrometry (LC-MS/MS). Our PR:PROJECT_SUMMARY findings revealed that breast milk from mothers with sufficient vitamin D levels PR:PROJECT_SUMMARY contained significantly higher concentrations of tryptophan, phenylalanine, and PR:PROJECT_SUMMARY tyrosine compared to milk from mothers with lower vitamin D levels. No PR:PROJECT_SUMMARY significant differences were observed in tryptamine, kynurenine, kynurenic acid, PR:PROJECT_SUMMARY anthranilic acid, quinolinic acid, tyramine, dopamine, epinephrine, or PR:PROJECT_SUMMARY norepinephrine between the two groups. Among SCFAs, only hexanoic acid was PR:PROJECT_SUMMARY significantly elevated in the breast milk of mothers with sufficient vitamin D. PR:PROJECT_SUMMARY A non-targeted metabolomics analysis of infant stool identified distinct PR:PROJECT_SUMMARY metabolite profiles, where oleamide, vaccenic acid, lacto-N-triaose, and PR:PROJECT_SUMMARY N-acetyl-D-glucosamine varied according to maternal vitamin D levels, indicating PR:PROJECT_SUMMARY that maternal nutrient status may influence the infant gut metabolome. These PR:PROJECT_SUMMARY findings suggest that maternal vitamin D status can influence neurotransmitter PR:PROJECT_SUMMARY precursor levels in breast milk and alter the metabolomic profile of infant PR:PROJECT_SUMMARY stool. PR:INSTITUTE Baylor College of Medicine PR:DEPARTMENT Pathology & Immunology PR:LABORATORY Horvath Lab PR:LAST_NAME Horvath PR:FIRST_NAME Thomas PR:ADDRESS 1 Baylor Plaza, Houston, TX, 77030, USA PR:EMAIL thomas.horvath2@bcm.edu PR:PHONE 832-824-0904 PR:FUNDING_SOURCE T32DK124191-01A1, K01DK123195, P30 DK123704, P20 GM120457, NATS NIH KL2TR001452, PR:FUNDING_SOURCE UL1TR001450, S10OD036416, P30 DK056338 PR:PUBLICATIONS American Journal of Physiology - Gastrointestinal & Liver submission is PR:PUBLICATIONS currently under review PR:CONTRIBUTORS Alyssa S. Gutierrez1, Katherine E. Chetta2,3, Santosh Thapa4, Sigmund J. PR:CONTRIBUTORS Haidacher5,6, Kathleen M. Hoch5,6, John E. Baatz2,3, Anthony M. Haag5,6, Numan PR:CONTRIBUTORS Oezguen5,6, Thomas D. Horvath5,6,7, Carol L. Wagner¥2,3, Melinda A. PR:CONTRIBUTORS Engevik¥5,8 #STUDY ST:STUDY_TITLE Maternal Vitamin D Status Influences Neuroactive Metabolites in Breast Milk and ST:STUDY_TITLE Shapes the Infant Gut Metabolome ST:STUDY_TYPE Nutritional biochemistry-based clinical trial ST:STUDY_SUMMARY This study is the first to demonstrate that maternal vitamin D status influences ST:STUDY_SUMMARY the levels of neurotransmitter precursors, such as tryptophan, phenylalanine, ST:STUDY_SUMMARY and tyrosine, in human breast milk and stool metabolic profiles in infants. ST:STUDY_SUMMARY These findings highlight the potential impact of maternal nutrition on ST:STUDY_SUMMARY early-life gut metabolome development, emphasizing the broader implications of ST:STUDY_SUMMARY maternal vitamin D status for infant health and neurodevelopment. ST:INSTITUTE Medical University of South Carolina ST:DEPARTMENT Regenerative & Cellular Medicine ST:LABORATORY Wagner Laboratory ST:LAST_NAME Carol ST:FIRST_NAME Wagner ST:ADDRESS 96 Jonathan Lucas St. Ste. 601, MSC 617, Charleston, SC 29425 ST:EMAIL wagnercl@musc.edu ST:PHONE 843-792-8892 ST:NUM_GROUPS 2 cohorts ST:TOTAL_SUBJECTS 6 subjects ST:NUM_MALES for the infant stool portion of the study, 3 male subjects ST:NUM_FEMALES for the breast milk portion of the study, 6 female subjects; for the infant ST:NUM_FEMALES stool portion of the study, 3 female subjects #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN N/A SU:AGE_OR_AGE_RANGE We are blinded to this information SU:WEIGHT_OR_WEIGHT_RANGE We are blinded to this information SU:HEIGHT_OR_HEIGHT_RANGE We are blinded to this information SU:GENDER Male and female SU:HUMAN_RACE We are blinded to this information SU:HUMAN_ETHNICITY We are blinded to this information SU:HUMAN_TRIAL_TYPE Basic Research - Nutrition in Pregnancy SU:HUMAN_LIFESTYLE_FACTORS We are blinded to this information SU:HUMAN_MEDICATIONS We are blinded to this information SU:HUMAN_PRESCRIPTION_OTC We are blinded to this information SU:HUMAN_SMOKING_STATUS We are blinded to this information SU:HUMAN_ALCOHOL_DRUG_USE We are blinded to this information SU:HUMAN_NUTRITION New mother were randomized to either a placebo group, or a vitamin-D3 SU:HUMAN_NUTRITION supplemented group. SU:HUMAN_INCLUSION_CRITERIA Mother's need to have infants born > 35 weeks gestation, be in good health, and SU:HUMAN_INCLUSION_CRITERIA be exclusively breastfeeding SU:HUMAN_EXCLUSION_CRITERIA non-breastfeeding; we are blinded to other potential exclusion criteria SU:SPECIES_GROUP Homo sapiens #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 - M5 Vitamin D Status:High | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100402 SUBJECT_SAMPLE_FACTORS - M6 Vitamin D Status:High | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100403 SUBJECT_SAMPLE_FACTORS - M2 Vitamin D Status:Low | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100404 SUBJECT_SAMPLE_FACTORS - M3 Vitamin D Status:Low | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100405 SUBJECT_SAMPLE_FACTORS - M1 Vitamin D Status:Low | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100406 SUBJECT_SAMPLE_FACTORS - M4 Vitamin D Status:High | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100407 SUBJECT_SAMPLE_FACTORS - Pos_S3 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100409 SUBJECT_SAMPLE_FACTORS - Pos_S1 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100410 SUBJECT_SAMPLE_FACTORS - Pos_S5 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100411 SUBJECT_SAMPLE_FACTORS - Pos_S4 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100412 SUBJECT_SAMPLE_FACTORS - Pos_S6 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100413 SUBJECT_SAMPLE_FACTORS - Pos_S2 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100414 SUBJECT_SAMPLE_FACTORS - Neg_S3 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100424 SUBJECT_SAMPLE_FACTORS - Neg_S1 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100425 SUBJECT_SAMPLE_FACTORS - Neg_S5 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100426 SUBJECT_SAMPLE_FACTORS - Neg_S4 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100427 SUBJECT_SAMPLE_FACTORS - Neg_S6 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100428 SUBJECT_SAMPLE_FACTORS - Neg_S2 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100429 #COLLECTION CO:COLLECTION_SUMMARY Given that the authors still are blinded to assigned study groups from the CO:COLLECTION_SUMMARY larger clinical trial, the samples were selected based on 3-month circulating CO:COLLECTION_SUMMARY maternal vitamin D levels and were not directly related to the supplementation CO:COLLECTION_SUMMARY in the larger clinical trial. A total of six mother-child dyads were selected CO:COLLECTION_SUMMARY based on serum vitamin D levels. According to the NIH, vitamin D sufficiency can CO:COLLECTION_SUMMARY be confirmed by serum 25-D concentrations of ≥20 ng/mL (50 nmol/L) (35). Three CO:COLLECTION_SUMMARY dyads were selected by sufficient maternal serum vitamin D (25-D >45 ng/mL), CO:COLLECTION_SUMMARY while the other three dyads were chosen by deficient maternal serum vitamin D CO:COLLECTION_SUMMARY (25-D <20 ng/mL). The mothers were all in good general health and the infants CO:COLLECTION_SUMMARY were all between the ages of 1-3 months. At the three-month follow up visit, the CO:COLLECTION_SUMMARY mother expressed breast milk in a hygienic fashion into a container as per study CO:COLLECTION_SUMMARY protocol, and an infant stool was collected from a diaper. Samples were freshly CO:COLLECTION_SUMMARY collected in the early morning and stored during the AM research clinic visit. CO:COLLECTION_SUMMARY Breast milk (n=6) and stool samples (n=6) were collected from mother-child CO:COLLECTION_SUMMARY dyads. We analyzed feces from 2 female and 1 male infant from mothers with CO:COLLECTION_SUMMARY sufficient vitamin D and 2 male and 1 female infants from mothers with CO:COLLECTION_SUMMARY insufficient vitamin D status. CO:COLLECTION_PROTOCOL_ID This study was approved by the Medical University of South Carolina (PRO CO:COLLECTION_PROTOCOL_ID #0050609), and the methods have been previously reported CO:SAMPLE_TYPE Milk #TREATMENT TR:TREATMENT_SUMMARY Exclusively breastfeeding mothers in good general health and their infants (≥ TR:TREATMENT_SUMMARY 35 weeks’ gestation) were enrolled in the parent trial (6), and written TR:TREATMENT_SUMMARY consent was obtained for participation. In this study, mothers were randomized TR:TREATMENT_SUMMARY to either placebo or 400, 2400, or 6400 IU vitamin D3/day for 6 months. No other TR:TREATMENT_SUMMARY vitamins were supplemented. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All samples were processed using ice cold methanol. Breast milk samples were SP:SAMPLEPREP_SUMMARY treated with an equal volume of ice-cold methanol (1:1 v/v methanol). Tubes were SP:SAMPLEPREP_SUMMARY centrifuged at 12,000 x g for 5 min to pellet any solids and the cell-free SP:SAMPLEPREP_SUMMARY supernatant was used for downstream analysis. Infant stool samples were weighed SP:SAMPLEPREP_SUMMARY and 100 mg of feces was added into 2 mL fast prep-tubes (MP Biomedical SP:SAMPLEPREP_SUMMARY #MP115076200) harboring 0.1 g of 1.4 mm ceramic beads (MP Biomedical Lysing SP:SAMPLEPREP_SUMMARY Matrix D #116540434); similar to previously published work (37). To each tube, a SP:SAMPLEPREP_SUMMARY 1 mL volume of ice-cold methanol and water (1:1, v/v) was added and the tubes SP:SAMPLEPREP_SUMMARY were homogenized on a Benchmark “Beadbug” 6 Microtube Homogenizer (Stellar SP:SAMPLEPREP_SUMMARY Scientific, #BS-BEBU-6) at 4.0 m/s for 20 seconds for two cycles. Tubes were SP:SAMPLEPREP_SUMMARY centrifuged at 12,000 x g for 5 min to pellet any solids and cell-free SP:SAMPLEPREP_SUMMARY supernatant was used for downstream analysis. SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The reverse-phase chromatographic separation for the non-targeted metabolomics CH:CHROMATOGRAPHY_SUMMARY measurement was performed using a Luna C18(2) and Security Guard C18 analytical CH:CHROMATOGRAPHY_SUMMARY and guard column combination described above, and using a MPA solution CH:CHROMATOGRAPHY_SUMMARY consisting of water that contained 0.1% formic acid, a MPB solution consisting CH:CHROMATOGRAPHY_SUMMARY of acetonitrile that contained 0.1% formic acid, and a NW solution composed of a CH:CHROMATOGRAPHY_SUMMARY mixture of acetonitrile:Water (1:1, v:v). The mobile phase flowrate was 0.080 CH:CHROMATOGRAPHY_SUMMARY mL/min, the autosampler tray was chilled to 15°C, and the column oven was CH:CHROMATOGRAPHY_SUMMARY heated to 40°C. The gradient elution program was specified as follows: 0-2 min, CH:CHROMATOGRAPHY_SUMMARY 5% MPB; 2-25 min, 5-90% MPB; 25-30 min, 90% MPB; 30-31 min, 90-5% MPB; and, CH:CHROMATOGRAPHY_SUMMARY 31-40 min, 5% MPB; and at 40.01 min a Stop command is specified, and there is a CH:CHROMATOGRAPHY_SUMMARY 40.4 min duty cycle for each injection. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Phenomenex Luna C18 (100 mm x 1 mm, 3-micron, 100 angstrom Pore) CH:SOLVENT_A water that contained 0.1% formic acid CH:SOLVENT_B acetonitrile that contained 0.1% formic acid CH:FLOW_GRADIENT described in method above CH:FLOW_RATE 0.080 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Horvath Lab AN:OPERATOR_NAME Thomas Horvath AN:DETECTOR_TYPE Orbitrap Fusion #MS MS:INSTRUMENT_NAME Thermo Fisher Scientific Orbitrap Fusion MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Non-targeted metabolomics experiments were performed using positive mode MS:MS_COMMENTS acquisitions for infant fecal sample extracts. The heated electrospray (H-ESI) MS:MS_COMMENTS ionization source parameters for the Orbitrap Fusion MS were specified in the MS:MS_COMMENTS Xcalibur-based acquisition method as follows: application mode: small molecule; MS:MS_COMMENTS method duration: 39.5 minutes; ionization mode polarity, positive mode and MS:MS_COMMENTS negative mode; probe spray voltage, static at +3,500 V (positive mode); gas MS:MS_COMMENTS mode, static; sheath gas (arbitrary units), 25; auxiliary gas (arbitrary units), MS:MS_COMMENTS 5; sweep gas (arbitrary units), 0; ion transfer tube temperature, 275°C; and, MS:MS_COMMENTS vaporizer temperature, 75°C. Global MS acquisition parameters were specified as MS:MS_COMMENTS follows: infusion mode, liquid chromatography; expected LC peak width (s), 30; MS:MS_COMMENTS advanced peak determination, false; mild trapping, false; default charge state, MS:MS_COMMENTS 1; enable Xcalibur AcquireX method modification, false; and, internal mass MS:MS_COMMENTS calibration, Easy-IC™. The acquisition parameters for the HRMS/HRMS MS:MS_COMMENTS acquisition method used for the reverse-phase chromatographic method, for both MS:MS_COMMENTS positive and negative mode ionization methods, was specified as follows: MS:MS_COMMENTS detector type, Orbitrap; Orbitrap resolution, 120,000 (at m/z 200); mass range, MS:MS_COMMENTS normal; use quadrupole isolation, true; scan range (m/z), 100-650; RF lens (%), MS:MS_COMMENTS 60; AGC target, standard; maximum injection time mode, custom; maximum injection MS:MS_COMMENTS time (ms), 50; Microscans, 1; data type, profile; polarity, positive and MS:MS_COMMENTS negative for each method; source fragmentation, disabled; and, use Easy-IC™, MS:MS_COMMENTS true. Dynamic exclusion filtering was enabled with the following parameters MS:MS_COMMENTS specified: exclude after n times, 1; exclusion duration (s), 6; mass tolerance, MS:MS_COMMENTS ppm; low, 10; high, 10; exclude isotopes, true; perform dependent scan on single MS:MS_COMMENTS charge state per precursor only, false; and, exclude within cycle, true. Apex MS:MS_COMMENTS detection filtering was enabled with the following parameters specified: MS:MS_COMMENTS expected peak width (FWHM, s), 10; desired apex window (%), 30. Intensity MS:MS_COMMENTS threshold filtering was enabled with the following parameters specified: filter MS:MS_COMMENTS type, intensity threshold; intensity threshold, 5.0e4. The ddMS2 OT HCD based MS:MS_COMMENTS MS2 scan function was enabled with the following parameters specified: isolation MS:MS_COMMENTS mode, quadrupole; isolation window (m/z), 2; isolation offset, off; activation MS:MS_COMMENTS type, HCD; collision energy mode, stepped; HCD collision energies (%), 15, 25, MS:MS_COMMENTS and 35; detector type, Orbitrap; Orbitrap resolution, 30,000 (at m/z 200); mass MS:MS_COMMENTS range, normal; scan range mode, auto; AGC target, standard; maximum injection MS:MS_COMMENTS time mode, custom; maximum injection time, 54 ms; Microscans, 1; data type, MS:MS_COMMENTS profile; and, Use Easy-IC™, true. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area (Ion Counts) MS_METABOLITE_DATA_START Samples Pos_S5 Pos_S4 Pos_S6 Pos_S3 Pos_S1 Pos_S2 Factors Vitamin D Status:High | Sample source:Infant Stool Vitamin D Status:High | Sample source:Infant Stool Vitamin D Status:High | Sample source:Infant Stool Vitamin D Status:Low | Sample source:Infant Stool Vitamin D Status:Low | Sample source:Infant Stool Vitamin D Status:Low | Sample source:Infant Stool Cluster of Blood Group A Trisaccharide_RT1 1425884000 1751277000 1103829000 878700700 844750100 1136987000 Blood Group A Trisaccharide_RT1 752336900 647915900 4695356 655729600 520809200 446781300 Blood Group H Trisaccharide_RT1 966964900 630460400 4574083 652527800 512983100 454739300 Lewis X trisaccharide_RT1 684063400 626551800 4574083 655729600 508807400 453322600 Lewis A trisaccharide_RT1 698350300 693266800 277591500 652367400 508804100 628351300 tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate 736277600 682664800 218252300 652367400 474688600 531948000 Gln Glu Tyr 924433400 976404400 11045300 664359200 477884800 402553900 Glu Gln Tyr 923755600 932255300 Missing Value 662753500 477884800 381698400 Methyl morroniside 6126896 Missing Value Missing Value Missing Value 2615670 12721450 Trp Ser Gln 298632900 424482800 640625700 173362300 46235200 285603100 Trp Asn Thr 14354740 42920400 115886200 1980163 4346682 63623700 Ser Trp Gln 242060800 426616200 695390700 173362300 46337250 291041500 Thr Asp Trp 902706100 1044931000 637940300 825729300 520323300 651600000 Gly Gly Gly Gly Val 917547100 1017633000 591076400 825729300 520323300 630197400 6-({[6-tert-Butyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid 289912500 497568300 809271800 173516900 46783950 405722100 tert-Butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate 693924800 603535200 Missing Value 652367400 474205100 375753900 Gln Gln Ala 680727800 603535200 Missing Value 652367400 474205100 375753900 Trp Gln Ser 4541411 9959720 105478500 Missing Value 164019 46105380 Ser Glu Trp 227915000 441395400 637940300 173362300 46118490 275846300 Thr Trp Asp 679574800 616677500 104314300 652367400 474423900 423481000 .beta.-D-Glucopyranoside, 4-[(2,3-dihydroxy-3-methyl-1-oxobutoxy)methyl]phenyl 30191230 Missing Value 11938510 2428464 105530100 20620040 Ala Gln Gln 47391470 337550200 2685913 10224770 Missing Value 2869499 2-Amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile 695253300 651448300 68966520 654502500 479719500 487003900 Gln Tyr Glu 32434150 10290080 Missing Value Missing Value Missing Value Missing Value Tyr Glu Gln 229360900 328720400 Missing Value 10385290 3679891 5944764 Tyr His Thr 35098890 Missing Value 121273 Missing Value 13030760 2191371 Ala His Thr 12017110 Missing Value Missing Value Missing Value Missing Value Missing Value Thr His Ala 4385636 Missing Value Missing Value Missing Value Missing Value Missing Value Gln Ala Gln 33508510 Missing Value 2685913 Missing Value Missing Value Missing Value Val Asn Asn 7647318 1018162 659609 95580 2615458 2772826 His Thr Tyr 2079146 Missing Value Missing Value Missing Value Missing Value Missing Value 4-(Phenylthio)benzenemethanol 15889170 67862710 220938100 Missing Value 116706 159258500 (2-Methoxyphenyl)-N-(2-thienylmethyl)methanamine 74253850 79129050 220938100 Missing Value 484221 156194100 Benzenesulfonamide, 4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]- 936619800 1040736000 591076400 829092400 520428500 626986800 2-Methylglutaric acid_RT1 900431400 1017010000 588390600 825729300 520323300 619068200 2,7-Diamino-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile_RT1 13665340 34348760 111574100 Missing Value 102050 71330660 Methyl 4-hydroxy-3,5-dimethoxybenzoate_RT2 63348090 82798890 218252300 Missing Value 484221 156194100 Prohexadione 737424800 686333900 218252300 652367400 474688600 531948000 Morusin 1195354000 1439772000 865981400 840898600 526720800 841194100 Auricalasin 911898800 675978900 321496600 654762700 491046900 566861700 Adipic acid_RT1 735480900 619850400 Missing Value 652367400 474688600 375914800 Eudesmic acid 62633310 82798890 218252300 Missing Value 484221 156194100 Pomiferin 902309700 675978900 321375200 654762700 478016000 564670100 Auriculatin 900641000 685988900 218252300 657311100 477884800 543489700 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 684676600 668615200 218912200 652463400 476819800 534560500 Vanillactic acid 1944510 66484300 218252300 Missing Value Missing Value 156033600 2-Acetamido-2-deoxy-3-O-(.alpha.-L-fucopyranosyl)-D-glucopyranose_RT1 2334124 22585430 4574083 Missing Value 1629176 38947050 Tyramine_RT1 1335211 62814440 218252300 Missing Value Missing Value 156033600 Propyl gallate 1503720 3669889 Missing Value Missing Value Missing Value Missing Value 4-Methylthioamphetamine 244858400 476289200 806642400 173362300 46118490 399348200 9-Ketofluprostenol 702496900 1012162000 370924400 664827700 477068000 608345300 15-Ketofluprostenol 783259400 1024341000 318845400 664827700 474717800 575991400 11-keto Fluprostenol 691494000 1001703000 322566500 662591900 474307200 579158400 15-keto Fluprostenol 694722200 1007114000 370924400 664827700 474336400 592397900 Lobaric acid 1311486000 1657854000 948221100 851142400 645747000 989021800 Dehydroaustinol 1087226000 1067800000 399809700 683009700 602211300 777838000 9a-Hydroxy-2,2,6,8,10,12b-hexamethyl-15-methylidene-6a,9a,10,12b,13,13a-hexahydro-7H-6,13-epoxy-8,12a-methanofuro[3',4':6,7]oxireno[3,4]heptaleno[3,2-c]pyran-4,9,12(6H,8H)-trione 988322800 777476000 387285100 661307000 478314200 665759700 Thr-Pro 1679325 4163711 48357730 2234772 29088 13239500 Ala-Pro 1671660 2757724 54765230 Missing Value 102050 16567900 4-[3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid 716561100 1155094000 275613200 669790800 476820800 633576100 Suxibuzone 513140800 480039800 657689400 187932600 155445100 340020100 Brasiliamide A 921514800 1111750000 911078100 825729300 536072200 839114900 Methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate 39274960 94040980 273017600 8145473 207115 181675100 Trp His Asp 5313473 13745220 49549060 Missing Value Missing Value 85548400 Benzoic acid, 2-[3-(3,7-dimethyl-2,6-octadien-1-yl)-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxy- 13187750 327259700 4574083 10224770 Missing Value 25100450 PF-3845 717991300 666349200 220938100 652367400 474205100 531788000 Aripiprazole 288264500 429788700 588390600 173362300 46602720 243475100 Lactodifucotetraose_RT1 236189 Missing Value 9528058 9725858 159372900 10523520 Desmethylolanzapine 993357600 1027227000 659301700 827709900 523040600 676001200 Tyr Gln Glu 31719410 10290080 Missing Value Missing Value Missing Value Missing Value Ascofuranone 898750300 616758800 104314300 652527800 477986600 423331300 N-Phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine 275691300 449034600 645842000 173362300 48836230 275477600 His His Tyr 35064340 10317150 Missing Value 6796046 2005020 Missing Value His Thr Ala 3559560 Missing Value Missing Value Missing Value Missing Value Missing Value Asn Val Asn 6969676 1018162 659609 95580 2615458 2772826 Asp Trp His 6811554 5048287 Missing Value Missing Value 116706 3225170 Trp Asp His 4487394 5335712 49549060 Missing Value Missing Value 27933820 Rutinose_RT1 774204900 619850400 12059780 654795700 595865700 411447200 Gln Ala Glu Asp_RT2 33842310 1246808 2685913 Missing Value Missing Value Missing Value Asn Trp His 11255810 5335712 49670310 Missing Value 13030760 30125200 His Trp Asn 4044345 5362788 49549060 3023077 Missing Value 27933820 Tyr His His 38930890 10290080 121273 Missing Value 13030760 2191371 His Tyr His 11255810 27078 121273 3023077 13030760 2191371 N-Benzoyl-N'-[4-(dimethylamino)phenyl]thiourea 2801979 27921150 49549060 Missing Value Missing Value 32531800 Neohesperidose_RT1 714349000 604159700 12059780 654795700 595381800 422416600 prednisone 1038239000 1060689000 332865100 666115100 481308600 692900000 11.beta.,16.alpha.,17.alpha.,21-Tetrahydroxypregna-1,4-diene-3,20-dione 1053206000 772620400 401357000 661770400 494065700 667882900 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol 811045500 948437700 35778710 670422100 580021300 510777700 2-(Hydroxymethyl)-2,4a,7,10b-tetramethyl-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,7H-[1]benzoxireno[3,4-f]pyrano[2,3-b]chromene-9,11(3H,8H)-dione 800897300 1049402000 278099700 662591900 474805300 629237800 Met Ala Arg 3156148 9698154 3038521 Missing Value 116706 21149690 4-Hydroxy-6-[1-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]ethyl]-3-methylpyran-2-one 697767800 643769100 107352800 652367400 474307200 450157200 Isovaline_RT2 225640200 413474200 588390600 173362300 46118490 243314800 4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone 228351800 414769100 591020600 173516900 46299770 249527600 Asn Met Leu 61520800 29970110 52587540 Missing Value 484221 46018850 Tyr Ser Asn Arg 36701350 19364360 3038521 Missing Value 2732377 22741700 ferulic acid 2435232 22585430 Missing Value Missing Value Missing Value 4597976 Methyldopa 62633310 79129050 218252300 Missing Value 484221 156194100 2-Amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid 227621900 476289200 806642400 173362300 46118490 399348200 10-Hydroxy-1-(2-methylpropylidene)-4-propan-2-yl-4H-pyrazino[2,1-b]quinazoline-3,6-dione 490908900 494534600 611008100 177109300 55029530 298099600 His Tyr Thr 7999069 Missing Value 121273 Missing Value 13030760 2191371 5'-Fluoro-2'-hydroxy-4-methylchalcone 117445300 16938510 Missing Value Missing Value 484221 11289970 7H-Pyrrolo[3,2-f]quinazoline-1,3-diamine 688752600 608583100 2685913 652367400 474321800 378979000 Gln Val Met 33406600 5167502 5724432 Missing Value Missing Value 9668544 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-phenyl- 4317776 5048287 4574083 Missing Value 116706 25456120 4-Vinylphenol_RT1 440790 62814440 218252300 Missing Value Missing Value 156033600 (2Z)-2-((1-(3,4-Dimethoxyphenyl)propoxy)carbonyl)but-2-en-1-yl (2E)-2-methylbut-2-enoate 2049945 66840380 221291100 Missing Value Missing Value 162828700 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde 30077840 3669889 Missing Value Missing Value Missing Value Missing Value 5,6-Isopropylidene-L-ascorbic acid 677957600 611369100 48357730 654603100 474234300 388993200 2-Amino-4-methylpentanoic acid ethylamide_RT1 Missing Value 5335712 49549060 Missing Value Missing Value 27933820 Naloxone 943649300 1085856000 595651200 829092400 520545000 710057600 6-Acetylmorphine 757469200 640556800 114203700 652522100 474605200 456523300 5-Ethyl-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile 230287500 481337100 806642400 173362300 46235200 402573400 Hernagine 39974430 3682640 2629457 3516500 286312 9532986 Methylglutaric acid_RT1 674791000 603535200 Missing Value 652367400 474205100 375753900 Meconin 2161287 62814440 218252300 Missing Value Missing Value 156033600 3-O-Methyl-L-DOPA 1266866 66484300 218252300 Missing Value Missing Value 156033600 Resodiacetophenone 226907200 476289200 806642400 173362300 46118490 399348200 3-Monoacetylmorphine 693967500 626744500 7259992 652367400 474205100 413712100 (.+/-.)-Laurotetanine 38854800 2435831 2629457 154613 181247 9086586 Asperlactone_RT1 62297180 82798890 218252300 Missing Value 484221 156194100 (5-Ethylthiophen-2-yl)(phenyl)methanone 62175890 16314630 Missing Value Missing Value 484221 160532 BOLDINE 44378000 31661270 7259992 Missing Value Missing Value 22230960 Met Asn Ile 2383059 4649871 3038521 Missing Value Missing Value 17924520 Met Gln Val 12469190 4649871 5724432 Missing Value Missing Value 17924520 Met Val Gln 3086821 10321080 3038521 Missing Value 116706 10020240 N-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 13630800 Missing Value 2685913 Missing Value Missing Value Missing Value Ala Met Gly Ile Met 679028800 605401500 1164290 652367400 474266600 377357200 Antiarol_RT1 61856340 19984530 Missing Value Missing Value 484221 160532 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-_RT1 62297180 79129050 218252300 Missing Value 484221 156194100 Desmethylsildenafil 725065600 788995800 2685913 652367400 476937100 391701000 N-(4-Fluorobenzoyl)-5-amino-1H-indole 3277340 27921150 49549060 Missing Value 2615670 45253240 Valtrate 1503720 Missing Value Missing Value Missing Value Missing Value Missing Value 2-{[(5-Methyl-2-thienyl)methyl]amino}-1-butanol 79466080 16314630 Missing Value Missing Value 484221 160532 1H-Indazole-3-carboxamide, 1-pentyl-N-8-quinolinyl- 715292400 938596400 58463310 662688000 476922400 404759300 [(1S)-1-Benzyl-2-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridyl]oxy]ethyl]amine 708697700 612609500 5724432 652367400 474321800 385774300 Ser-Lys_RT1 676470500 607699000 48357730 654603100 474234300 388993200 2- (2,6-DIMETHOXYPHENOXYETHYL)AMINOMETHYL-1,4-BENZODIOXANE (WB 4101) 11992430 62814440 218252300 Missing Value Missing Value 156033600 4',6'-Dimethoxy-4-dimethylamino-2'-hydroxychalcone 228734200 436060100 588390600 173362300 46118490 247912600 N-Desethylvardenafil 4209494 211566100 218252300 Missing Value Missing Value 156033600 Pevonedistat 231288900 414720900 588390600 173362300 46118490 243314800 5'-Fluoro-2'-hydroxy-4-methoxychalcone 308455100 429788700 591197100 173362300 62249180 258388100 5-Methyl-2-(4-methylphenyl)-1,3-benzoxazole 225640200 421883600 588390600 173362300 46118490 300929100 Tyr-Tyr-Lys 678136200 752287400 Missing Value 656140100 476209700 375753900 Gly Gly Lys Pro Asn 678814100 647684100 11045300 657747100 476209700 396609300 Morphine-6-glucuronide_RT2 776871900 679768800 7259992 652367400 474805300 417098200 2',14-Dimethyl-1',9a'-dihydro-4H-spiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H,5H)-trione 716177300 626744500 7259992 652367400 474205100 413712100 Morphine-3-glucuronide_RT2 691093300 626744500 7259992 652367400 474205100 413712100 CAY10470 19671650 4025990 3038521 Missing Value Missing Value 6795069 BAY-u9773 686019000 667368400 218912200 656236600 478824900 534560500 Acetic acid, 2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- 736953700 1018205000 29449410 666333100 479679500 433815700 Dihydrofolic acid 33974060 31661270 7259992 Missing Value Missing Value 22230960 Trans-2, 3, 4-Trimethoxycinnamate 29290240 Missing Value Missing Value Missing Value Missing Value Missing Value 3-(Trimethylsilyl)ethynylbenzaldehyde 1167541 5335712 49549060 Missing Value Missing Value 27933820 11-Ketofluprostenol_RT1 4487394 Missing Value Missing Value Missing Value Missing Value Missing Value 1H-Indole-3-carboxylic acid, 1-pentyl-, 8-quinolinyl ester 3875591 27629580 3698130 95580 2615458 14165870 Fumiquinazoline D 901545200 1039596000 592964100 825729300 520323300 645897300 Ala His Leu Asp 12517190 Missing Value Missing Value 3772967 2005020 Missing Value 3-O-a-L-Fucopyranosyl-D-glucose_RT1 28236100 Missing Value 11938510 2428464 105530100 20620040 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose_RT1 3456725 431687 Missing Value Missing Value 32867960 38174830 N-Benzyl-N'-(3-methoxyphenyl)thiourea 7152932 4688052 659609 95580 5231130 15494270 Trp Asn His 4044345 5335712 49549060 Missing Value Missing Value 27933820 Hydromorphone-3-.beta.-D-glucuronide 688710200 603535200 2685913 652367400 474205100 375753900 2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)hexopyranoside_RT1 6225855 5345053 12765820 16218970 176981400 54528410 .alpha.-Pyrrolidinobutiothiophenone 62329130 21278850 2629457 154613 665468 6373641 Arg Val Cys 4198744 6173509 13950760 1884582 Missing Value 11026050 Cys-Val-Arg 2324156 9074283 3038521 Missing Value 116706 10020240 Tyrosyl-Tryptophan 23638140 1858966 Missing Value Missing Value 1629176 30626500 Glu Tyr Gln 4044345 Missing Value Missing Value Missing Value Missing Value Missing Value 3-{[4-(Trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one 8074337 6835566 11571850 1980163 2615458 7003805 Asn Gly Ser Pro Ser 1114138 22585430 Missing Value Missing Value Missing Value 4597976 Phe Asp Tyr 21570700 4163711 48357730 2234772 29088 13239500 Ser Ser Val 929779500 1035393000 692705300 825729300 520425000 663570400 7-Methylguanosine 951619 1866283 1164290 Missing Value 61968 1603648 N-Cyclohexyl-2-naphthalenesulfonamide 682829800 603535200 121273 655729600 487340900 378392000 Ala Thr His 3094086 Missing Value Missing Value Missing Value Missing Value Missing Value Bisdesmethoxycurcumin_RT1 32122700 1141510 11938510 2428464 105530100 23493510 2-(Methylsulfinyl)pyridine Missing Value 3669889 Missing Value Missing Value Missing Value Missing Value Gibepyrone D_RT1 1266866 62814440 218252300 Missing Value Missing Value 156033600 (-)-O-Acetyl-D-mandelic acid 675618300 603535200 Missing Value 652367400 474205100 375753900 6-Maleimidocaproic acid 226466200 413474200 588390600 173362300 46118490 243314800 4-Allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl hydrosulfide 707379200 603535200 2685913 652367400 474205100 375753900 Pantoyllactone glucoside 220331600 1460431 Missing Value 160514 3679891 3075269 Asn Leu Met 11637200 4025990 5724432 Missing Value Missing Value 6795069 Leu Met Asn 1679325 8189702 51396230 2234772 29088 20034560 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate 1671660 6783716 57803710 Missing Value 102050 23362960 BIBF 1120 6465288 62814440 218252300 Missing Value 2615670 168755000 (-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]_RT1 236189 Missing Value 9528058 9021344 144113500 9958529 N-(4-Ethoxyphenyl)-N'-ethylthiourea 62861770 19984530 Missing Value Missing Value 484221 160532 1,6-Anhydro-2,3-O-isopropylidene-.beta.-D-mannopyranose 1167541 3669889 Missing Value Missing Value Missing Value Missing Value (4S)-4-Boc-aminooxolan-2-one 1167541 Missing Value 4574083 Missing Value Missing Value 22230960 Vanylglycol 1608332 62814440 218252300 Missing Value Missing Value 156033600 N-Benzyl-2-(phenylacetyl)hydrazinecarbothioamide 19133720 Missing Value Missing Value Missing Value Missing Value Missing Value 4-Phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl hydrosulfide 225996700 413474200 588390600 173362300 46118490 243314800 Phosphorylcholine 1608332 66484300 218252300 Missing Value Missing Value 156033600 Glutaconylcarnitine 26634330 Missing Value Missing Value Missing Value Missing Value Missing Value N-Acetyl-6-O-L-fucosyl-D-glucosamine_RT1 2334124 Missing Value Missing Value Missing Value 1629176 12118140 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 4638255 2264970 659609 95580 2615458 2772826 N-(4-Methoxybenzyl)(2-nitrophenyl)methanamine_RT2 4639534 64961910 229164600 1884582 Missing Value 160264300 N-Acetyl-D-galactosaminitol 755897300 621144800 2629457 652522100 474870000 382127800 Aniquinazoline B 933613600 1092462000 606696300 827337400 520439900 669977600 Formoterol 3534876 62814440 218252300 Missing Value Missing Value 156033600 Scoulerine 228734200 413474200 588390600 173362300 46118490 243314800 4-Methyl-N-(1-phenylpropyl)benzenesulfonamide 7211467 Missing Value 121273 Missing Value 13030760 2191371 Scriptaid_RT2 710218200 610494500 22850730 656680600 579734800 403478700 (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene 1487027 Missing Value Missing Value Missing Value Missing Value Missing Value 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 11637200 Missing Value 2685913 Missing Value Missing Value Missing Value Deoxycytidine 693440400 677167500 273017600 652367400 474423900 565583500 3-Methylpentane-2,4-diyl dicarbamate 1671660 25343150 54765230 Missing Value 102050 21165880 Amfonelic acid_RT2 703027700 603535200 11938510 654795700 579734800 396374200 Hydralazine pyruvate hydrazone 677644 Missing Value Missing Value Missing Value Missing Value Missing Value Tyr Lys Tyr 678136200 603535200 Missing Value 656140100 476209700 375753900 Thiothixene 68523530 19072370 59339260 3361884 691336 39405790 [(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate 829751700 1028497000 319197700 664827700 474834500 586011600 Suberohydroxamic acid 62801260 104472300 273017600 Missing Value 586271 177360000 1-(2-Chloroacetyl)-3-cyclohexylurea 13188270 Missing Value 2685913 Missing Value Missing Value Missing Value Warfarin_RT1 715105500 666349200 232876900 654795700 579734800 552408000 Gln Val Asp Glu 715705600 604677400 2685913 656140100 476209700 378627200 Cevimeline 18777230 Missing Value Missing Value Missing Value Missing Value Missing Value Acetamide, N-[2-[(1S,4R) -6-[[4-(cyclobutylamino)-5-(trifluoromethyl)-2-pyrimidinyl] amino]-1,2,3,4-tetrahydronaphthalen-1,4-imin-9-yl]-2- oxoethyl]- 676411000 804413600 10850360 664349000 474205100 424400800 [3-Me-His2] TRH Missing Value 4025990 3038521 Missing Value Missing Value 6795069 7-Methoxy-6-methyl-2,4-pteridinediamine 11965700 62814440 218252300 Missing Value Missing Value 156033600 N1,N1-dimethyl-4-[[4-(dimethylamino)phenyl](4-nitrophenyl)methyl]aniline 465474 4025990 3038521 Missing Value Missing Value 6795069 3-[3-(Dimethylamino)propyl]-4-hydroxy-N-[4-(4-pyridyl)phenyl]benzamide 1640286 5320309 5667982 154613 181247 13008190 Lamioside 787596 Missing Value Missing Value Missing Value Missing Value Missing Value Val Glu Asn Glu 23835610 623880 Missing Value Missing Value Missing Value 11129440 Gln Asp Val Glu 5047362 68062320 274181900 Missing Value 164019 185334700 Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2',3'-diacetate 2665208 Missing Value Missing Value Missing Value Missing Value Missing Value Biphenylindanone A 4170986 Missing Value Missing Value 3772967 2005020 Missing Value Ser Pro Glu Gly Thr 9959666 5335712 49670310 Missing Value 13030760 30125200 Asn Val Glu Glu 11200480 328901600 659609 10320350 2615458 16771770 tert-Butyl 3-carbamothioylpyrrolidine-1-carboxylate 680990900 609602300 659609 652463400 476937100 381752100 6-(4-Morpholinyl)-1H-purine 227721400 477583700 809271800 173516900 46299770 405560900 Ethyl 2-amino-4-(4-propylphenyl)-3-thiophenecarboxylate 722298900 615504600 110504200 654603100 487483200 433209300 N-(tert-Butyl)-2-(methylsulfanyl)benzamide 1640286 1294319 7203538 154613 181247 28444050 Ethyl 2-amino-4-(4-isopropylphenyl)-3-thiophenecarboxylate 718947300 608583100 7381263 652367400 487352600 403401700 Glu Asn Val Glu 5978513 2884443 1823898 95580 2677424 4376473 Thiosildenafil 680166000 752287400 Missing Value 652367400 474205100 375753900 Met Tyr Met 2269663 62814440 218252300 Missing Value Missing Value 156033600 Met Met Tyr 21563030 2757724 54765230 Missing Value 102050 16567900 Methyl 2-amino-4-(4-isopropylphenyl)-5-methyl-3-thiophenecarboxylate 714766400 654111700 68617720 653973800 487337700 415368000 Omega-Carboxy-trinor-leukotriene B4 1045911 4913365 3237761 7197624 Missing Value 6395048 2-Furancarboxylic acid, 5-[3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]propyl]- 830670600 847148300 340860400 654252400 489953700 693786100 Trp Gln Thr 3029453 57423030 199504400 3923052 164019 90530960 3-(2-Pyridyl)propan-1-ol_RT1 226081100 476289200 806642400 173362300 46118490 399348200 Cluster of L-Tyrosine_RT1 186798700 322284000 357344600 215898400 75391960 547154000 L-Tyrosine_RT1 186798700 322284000 357344600 215898400 75391960 547154000 Dopamine 26140080 39505130 40917210 24415590 6632718 65803970 Hydroxyphenyllactic acid 28246610 50512540 54799450 31967820 9562402 87428550 Beta-Tyrosine 160658600 282779200 316427100 191482600 68759200 481349800 Methyl 2,4-dihydroxyphenylacetate 26282850 47238690 52823130 31230010 9562402 82134750 2-Methoxy-(3 or 5 or 6)-isopropylpyrazine 24176330 36231300 38940900 23677780 6632718 60510170 Metharbital_RT1 134376000 235540500 263604500 160252700 59196810 399214900 Methyl vanillate 50459160 83470060 91764080 54907800 16195110 142645100 Benzofuran 1963754 3273823 1976323 737805 Missing Value 5293768 Cluster of Citrulline_RT2 961770200 689675800 3753144000 829363700 155741000 911668500 Citrulline_RT2 580063300 519520700 3643411000 299761700 10105370 362422000 5-(3-Chloro-4-fluorophenyl)-2-furaldehyde thiosemicarbazone 105639300 53662810 33047440 22005040 2029873 55363520 Glucosamine 6-sulfate 81871480 42367910 11638420 18240990 2291248 125720000 L-Glutamate_RT1 580063300 507459500 3636809000 299761700 10105370 362350400 (10E)-6,10-Dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,11a-octahydro-6,9-epoxycyclodeca[b]furan-4-yl (2E)-4-(acetyloxy)-2-methylbut-2-enoate 26434650 42922890 77944780 14688180 12550770 58304400 [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate 159684300 158133300 846267000 66433150 9361448 142533300 D 4476 38951890 60092070 18244710 9207543 2291248 115634000 Pyroglutamic acid_RT1 575513500 484710100 3565467000 297741100 3035166 323682700 4,6-Bis(4-fluorophenyl)-2-methyl-5-(4-pyridyl)pyrazolo[3,4-b]pyridine 54681110 2024569 Missing Value 1996637 5480571 45634290 Isobyakangelicin angelate 7542425 3381965 Missing Value 8995055 Missing Value 20978430 2-Butenoic acid, 2-methyl-, 2-hydroxy-1-[[(4-methoxy-7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]methyl]-2-methylpropyl ester 7082006 26131700 71338490 11015680 7070205 55987640 Taurine 577231000 504837600 3566320000 300854400 3035166 359981500 Glu Lys_RT2 164748900 110700700 757635500 104466800 84838070 72452770 2,5-Bis(trifluoromethyl)benzenesulfonamide 464833400 391476500 2814535000 239448600 8515733 264950300 4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]- 573673900 444443600 2905709000 268770900 17615810 376159200 Amdinocillin 2610896 20849660 1557372 8176755 Missing Value 38656040 4-[[2-[[(1R,2R)-2-Hydroxycyclohexyl]amino]-6-benzothiazolyl]oxy]-N-methyl-2-pyridinecarboxamide 740069000 505445500 3591051000 327659500 5065038 433659500 3-Amino-N-(2,5-difluorophenyl)propanamide 137794700 122234100 764145100 58318290 Missing Value 61577290 Toddalolactone 575977500 454251300 2905556000 609298500 12135240 362387800 3-(2,4-Dihydroxypentyl)-6,8-dimethoxyisochromen-1-one 477062800 433051400 2887530000 286773900 94943480 342851200 8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxycoumarin 192067900 144819100 836283900 113300200 91908270 150205000 Gln-Lys 162215900 107318800 757635500 95471790 84838070 63871330 Methanesulfonamide, N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2-furanylmethyl)- 39092670 65402550 11638420 337040700 2291248 79043430 D-Aspartic acid 103922900 18768330 25586530 15219280 2029873 18993600 9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione 7082006 38914520 78647460 14120910 7070205 47320760 2-Butenoic acid, 7-(acetyloxy)-3,6,7,8,9,10-hexahydro-6-hydroxy-2-methyl-10-oxo-2H-oxecin-3-yl ester 120076800 60821970 32895580 346157900 2029873 19065040 L-Glutamine_RT3 133913500 107318800 757539000 58318290 Missing Value 61049110 N-Sulfo-D-glucosamine 52518710 Missing Value Missing Value 38388 Missing Value 46376540 Pixantrone 133220700 136277800 83887270 449836000 53286870 365406700 Asp His Gly 24556440 18340330 17551340 6094276 2291248 35325600 Gly His Asp 107257300 21104810 32354090 15219280 2029873 20312550 (5-Benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate 894298 Missing Value Missing Value 1958248 Missing Value 11095890 Ala Gly Lys 162215900 119379800 764242500 95471790 84838070 63942760 S-Adenosylmethionine 94128060 58092440 64939800 109690400 50995620 303768000 Amfonelic acid_RT1 136446700 114128200 758241400 74091050 Missing Value 69630600 Disperse Red 17 181183100 175542700 835645100 400874400 7070205 171066100 2-Amino-4-ethoxy-3-hydroxybutanoic acid_RT1 23372690 31238520 Missing Value 340535700 Missing Value 33510930 Nifenazone 138462600 130790500 829580500 63444140 7070205 99716910 Scriptaid_RT1 21069240 22874230 1557372 6218504 5480571 38543770 N1,N2-Bis(2-hydroxyethyl)ethanediamide_RT2 4548901 34810780 77944780 2020627 7070205 38739270 N-(1-Hydroxy-2-oxo-2-(2-thienyl)ethyl)benzenesulfonamide Missing Value 14766620 6606284 3672489 Missing Value 71443 5'-(N-Ethylcarboxamido)adenosine 94128060 58814260 65642540 112795500 50995620 295029700 Gly Lys Ala 28302150 Missing Value 97298 37153540 84838070 2822215 (4-Fluorophenyl)(4-pyridinyl)methanone 15349380 28331780 854626 24810840 Missing Value 78847710 Tranilast 452153400 381695100 2814696000 252125100 3035166 297463400 Rhodamine 123 cation 47790840 31607300 6864846 364986500 84838070 4141171 L-Methionine S-oxide 21221920 16003850 10783790 6094276 2291248 34006640 Phe Cys Phe 21221920 16003850 10783790 6094276 2291248 42744980 Methyl 5-(4-methylsulfanylphenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylate 8843696 14028730 6606284 12702510 Missing Value 33582390 Alanyl-Serine_RT2 4548901 22749740 71338490 2020627 7070205 38667840 Ser Ser 2533102 3381965 Missing Value 8995055 Missing Value 8581482 3-Amino-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one 137794700 110173000 757539000 58318290 Missing Value 61505870 2-[(4-Methoxyphenyl)hydrazono]malononitrile 445481300 380245300 2807929000 239422900 3035166 263090400 Monocrotaline 16154140 29992630 702745 330938100 Missing Value Missing Value N-(4-Chloro-2-fluorophenyl)-2-(2-pyrimidylthio)acetamide Missing Value 2705602 Missing Value 3672489 Missing Value Missing Value Asp Gly His 3334526 2336473 6767550 Missing Value Missing Value 1318959 Aliarin Missing Value Missing Value Missing Value Missing Value Missing Value 8738354 (2E)-2-Cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide_RT1 3334526 3058285 7470295 3105232 Missing Value 1318959 Neurodazine 82417230 80317810 18244710 337079200 2291248 115523300 1-(4-Bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid 154097900 135628500 828877600 64011390 7070205 129705400 1-(2-Carboxyethyl)-1H-imidazole Missing Value 12061020 6606284 Missing Value Missing Value 71443 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone 1625158 Missing Value Missing Value Missing Value Missing Value Missing Value tert-Butyl 3-bromopyrazolo[3,4-b]pyridine-1-carboxylate 151998100 110024300 757539000 61990760 Missing Value 75132570 Thr-Asn-Lys 133913500 107318800 757539000 58318290 Missing Value 79380880 3,4-Difluoro-L-phenylalanine 3881139 2854253 Missing Value Missing Value Missing Value 456778 Asp Lys Thr Missing Value Missing Value Missing Value Missing Value Missing Value 18331780 Thr Gly Val 35384130 26131700 71435760 48169240 91908270 50071510 Halopemide 125144600 34772200 36370320 21313550 4321119 61738550 [1-(4-Hydroxyphenoxy)-1-phosphonoethyl]phosphonic acid 104817200 21473930 25586530 20850000 2029873 21351140 5-Hydroxylysine 7218534 1967703 Missing Value 12702510 Missing Value 33510930 Gln Pro Thr 3334526 2336473 6767550 Missing Value Missing Value 19650740 Tryptophyl-Hydroxyproline_RT1 4259001 11899350 Missing Value Missing Value Missing Value 6987406 Ser Ala_RT2 138462600 130068500 828877600 60338880 7070205 99716910 Cluster of N-Acetyl-D-glucosamine_RT1 835905700 356939900 295466700 948562700 1044078000 1118587000 N-Acetyl-D-glucosamine_RT1 802231500 345580700 265860000 892886200 990204000 1018445000 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose_RT1 814073500 349799700 294786200 926400500 1025446000 1067507000 Galacto-N-biose_RT1 588620600 238118900 199249600 690021200 787688800 750376800 Lacto-N-triaose 603931600 241825500 184823000 685562700 798951100 725073600 Asialo-GM2 Ganglioside sugar 515776400 209408100 154184800 601900600 695209000 639296300 N-Acetyl-b-D-galactosamine 573327600 258145300 207446900 645756900 711132700 772418500 Salicylamide 84439120 32417380 20666920 83661820 103742800 85777510 1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl- 4853896 1258345 Missing Value 2418533 Missing Value 3518076 Arg Asp Ser 3746355 1655048 Missing Value Missing Value Missing Value Missing Value Arg Ser Asp 6330984 Missing Value 9971023 Missing Value Missing Value Missing Value Trp Thr Ala 17694180 4227279 Missing Value 13843390 Missing Value 24453930 Isopyridoxal_RT1 22669010 7925591 3848313 23151300 27873120 23403140 Beta-1,4-mannose-N-acetylglucosamine_RT1 8125286 4218943 18955170 33512810 35242190 49064490 N-Gluconyl ethanolamine 202783900 103755100 91688650 213226500 209884600 293727800 Eglumegad 144465200 55017690 37746410 163467500 175328500 160248500 Hydroxyprolyl-Alanine 121796300 47092080 33898130 140316300 147455200 136845500 N-Acetylgalactosaminyl lactose 766774 Missing Value 680217 5902152 18631730 357258 N-Acetyl-b-glucosaminylamine 370544200 154390200 115758200 432530600 501248600 478690300 N-(1-Phenylethyl)benzenesulfonamide 3716149 Missing Value 9971023 Missing Value Missing Value Missing Value Methyl 2-amino-4-(4-ethylphenyl)-3-thiophenecarboxylate 518725000 209408100 163475700 595997900 676577400 638938400 N-Trifluoroacetyl-L-methionine methyl ester 15079340 4227279 Missing Value 13843390 Missing Value 24453930 TPPU_RT1 2614838 Missing Value Missing Value Missing Value Missing Value Missing Value 4-(3-Nitrophenoxy)benzoic acid 37748360 12152860 3848313 36994700 27873120 46152380 2-[[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]thio]acetic acid 148181300 55017690 47717430 163467500 175328500 160248500 Cluster of Vaccenic acid_RT2 875432400 1467098000 156682900 2428258000 3457681000 3324393000 Vaccenic acid_RT2 857795900 1436286000 156682900 2374323000 3379916000 3256060000 Oleic Acid_RT2 859575900 1439260000 156682900 2378633000 3386334000 3262631000 Methyl myristoleate 5479416 8552079 Missing Value 13988050 19292920 19340750 Petroselinic acid_RT2 859223000 1438521000 156682900 2378451000 3385479000 3261449000 Elaidic Acid_RT2 854550800 1430890000 156682900 2365647000 3367765000 3243700000 (S)-3-Methyloxacyclotetradecan-2-one 6783477 10929430 Missing Value 18425670 24294240 17926610 Oleamide_RT1 96961100 166212600 12766420 276786800 393763000 382155500 DL-3-hydroxy stearic acid_RT2 860756400 1443111000 156682900 2390016000 3404826000 3277660000 Myristoleic acid 5844925 9386108 Missing Value 15673780 20659930 14337760 ethyl 9Z-hexadecenoate_RT2 841066700 1407823000 156618200 2326142000 3310864000 3188251000 Undecylenic acid 3743661 6164149 Missing Value 9641100 13713410 14031440 Dihydro-alpha-ionone 2733652 4317207 Missing Value 7023982 9716892 9962641 9S-hydroxy-octadecanoic acid_RT2 757780300 1266040000 143916500 2094081000 2986329000 2871683000 Methyl 9-undecenoate_RT2 4868018 7831477 Missing Value 12975220 18183260 18162770 Physeteric acid 4868643 7959793 Missing Value 13276760 17723070 10991610 13Z,15Z-Octadecadienal_RT1 95081290 163166200 12766420 271514500 387021600 375101800 15Z-octadecenoic acid_RT2 838210700 1403351000 156618200 2318473000 3301187000 3177850000 cis-11-Methyl-2-dodecenoic acid_RT1 6690646 10646000 Missing Value 17066930 23699860 24598830 4-hydroxy lauric acid 5806572 9374799 Missing Value 15727130 21817560 21751620 9E,11-Dodecadienal 2391767 4127285 Missing Value 6927783 9171795 9451050 7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 2233734 3464685 Missing Value 5910920 8004789 7624112 1-(2-Ethyl-2-methyltetrahydro-2H-pyran-4-yl)-1-hexanone 7044533 11317530 Missing Value 19012420 25285480 19057090 14-Hydroxymyristic acid 3441796 5726437 Missing Value 9152028 12158040 5602977 9(10)-EpOME-d4 3147490 6728327 Missing Value 11440760 14056100 13494240 4-Hydroxy-2,6-dimethyl-7-octen-3-one 2757388 4397363 Missing Value 6704287 9357420 9916848 (4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)methanol_RT1 1199609 1931422 Missing Value 3338658 4625557 4719338 (2,4-Dimethylcyclohexyl)methyl acetate 4719939 7590460 Missing Value 12038110 16650270 17377600 (6E,8E)-4,6,8-Megastigmatriene 941281 1503096 Missing Value 2520739 3106593 3464506 1-(Cyclododec-1-en-1-yl)ethanone 1426850 2233359 Missing Value 4124735 5565026 5388640 11-hydroxy-dodecanoic acid_RT2 3414807 5247519 Missing Value 8799346 12645770 12300560 5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene 12284350 21133400 64447 36163540 52274730 50731640 3R-hydroxy-dodecanoic acid 4353364 6790847 Missing Value 11551240 16280080 15889400 5Z-Undecenyl acetate_RT1 1792371 2814111 Missing Value 4503243 6610297 6498138 2-amino-octadecanoic acid_RT5 755412800 1261320000 143916500 2083124000 2966441000 2853479000 3-Hydroxynonyl acetate 2544053 4232723 Missing Value 6302445 9087853 9312108 9(S)-HODE-d4 1366378 3757275 Missing Value 7133489 7635539 6923533 Tridihexethyl_RT1 2367347 4721535 Missing Value 10958810 19886630 18201730 2-amino-decanoic acid 1781111 2971053 Missing Value 4307279 6420559 6570701 2,6-decadienal 976278 1426311 Missing Value 2397009 2936859 3346141 m-Cymene 938554 1543327 Missing Value 2751899 3634310 3588848 Palmitoyl-EA_RT3 756779200 1265076000 143916500 2090254000 2974079000 2860399000 D-erythro-Sphingosine C-15_RT2 1295179 1921359 Missing Value 3159023 4370475 4035261 Cluster of Di(propylene glycol) butyl ether 456081400 354676400 282104400 342428400 306881600 274447000 Di(propylene glycol) butyl ether 262062300 236175400 183872500 216766800 200490400 187834400 Di(propylene glycol) tert-butyl ether 246807200 222569900 173625900 204882700 190274200 177202300 Glycocholic acid_RT2 223347900 144290200 117211100 148856100 126040100 106298800 4S-Methylhexan-3-one 15254960 13605940 10246890 11883750 10216130 10632200 1,1-Diethoxy-2-hexene 14073900 12183710 8732589 11310470 9432370 9053871 Sodium glycocholate_RT2 Missing Value Missing Value 9718151 Missing Value Missing Value Missing Value Cucurbic acid_RT2 194019200 118500400 88513410 125662000 106391500 86612690 2-Ethyloctanoic acid 29328860 25789660 18979490 23194220 19648490 19686070 Cluster of Triethyl phosphate 71417020 43802800 40407280 49583350 45498960 91298170 Triethyl phosphate 62654910 43802800 40407280 49519590 45498960 46384690 Dorrigocin B 63420180 43802800 40407280 49519590 45498960 46384690 9-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate 62312850 43524840 40407280 49339950 45498960 46384690 Decanoylcarnitine 13400570 3300933 2762894 3960345 3174725 48424190 FR901464 765291 Missing Value Missing Value Missing Value Missing Value Missing Value Ala Gly Pro His Lys 1872648 277961 Missing Value 179609 Missing Value Missing Value Diethylphosphate 6511101 3578892 2762894 4076144 3174725 3510667 gamma-Glutamyl-beta-aminopropiononitrile 56143810 40223890 37644390 45443440 42324210 42874050 Cluster of Tyramine_RT3 559333900 566728500 353780400 465986300 442355100 449340400 Tyramine_RT3 Missing Value 33548370 39750000 Missing Value Missing Value 32195760 2.alpha.-Mannobiose_RT3 23011990 3242262 26667800 2819672 175617500 36547900 [4-(Aminomethyl)phenyl]methanol_RT3 Missing Value 13182680 39750000 Missing Value Missing Value 32195760 Sucrose_RT3 503759000 443104700 194366300 428594600 431541100 223024900 Melibiose_RT3 21888840 373331 20461250 Missing Value 175617500 31932040 4-O-.beta.-Galactopyranosyl-D-mannopyranose_RT3 22919450 3156914 21048360 986576 175617500 35477340 Lactulose_RT3 49453410 32967680 18206350 10706270 175617500 30526790 Cellobiose_RT3 21888840 20365730 18206350 Missing Value 175617500 30526790 4-Hydrazino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine 481962200 422583600 184034100 420145500 255923800 194973700 2,5-Dimethoxy-4-nitrophenethylamine 481962200 442949000 184034100 420145500 255923800 194973700 3-[3-(Trifluoromethyl)benzyl]piperidine 481962200 443190300 181779300 430427200 255923800 193568500 Pro Glu 1123133 16051610 45956540 2819672 Missing Value 36811600 Pro Gln 482993100 425367400 184621400 421132000 255923800 198519000 Porphobilinogen 10313480 52856190 20205230 12663680 1448875 37659480 Leucrose_RT3 21888840 20980090 18206350 10282400 175617500 30526790 2-Methylglutaric acid_RT2 481870100 443478400 178414600 428594600 255923800 193903300 2-Methoxybenzylamine_RT2 Missing Value 12809340 37495070 Missing Value Missing Value 30790500 Isonicotinic acid 16666180 38396360 85346600 23318010 9364995 151509900 Methylglutaric acid_RT2 481870100 443104700 176159800 428594600 255923800 192497800 Maltose_RT3 21888840 Missing Value 18206350 Missing Value 175617500 30526790 8-Phenyl-9H-purine-2,6-diamine 92515 458680 7874337 1833095 Missing Value 2475783 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole 92515 21065450 5619432 12115490 Missing Value 1070544 6.alpha.-Mannobiose_RT3 32109830 32405140 32792160 10830580 177066200 67115710 2-[3-(Trifluoromethyl)benzyl]piperidine_RT1 481962200 422209800 181779300 420145500 255923800 193568500 Senecioic acid_RT2 Missing Value 20980090 Missing Value 10282400 Missing Value Missing Value Werneriachromene 10313480 36907560 22460130 12663680 1448875 39064700 BICINE_RT2 481870100 422124500 176159800 418311700 255923800 192497800 Antibiotic NFAT 133 509526400 438614700 184034100 420569200 255923800 194973700 2,3-Diphenylpropanoic acid 10313480 32863810 22460130 12663680 1448875 39064700 1,5-Anhydrosorbitol 498536200 481501000 261506400 451912200 265288500 344008100 13-Oxo-8(14)-podocarpen-18-oic acid 509434600 434485900 178414600 418736300 255923800 193903300 Metolachlor ESA Missing Value 4417062 13525330 Missing Value Missing Value 1405240 Veratraldehyde, azine 26887160 91167250 111202800 34148600 10813870 188098600 N-(2-Amino-4-phenyl-1H-imidazol-1-yl)-N'-(2-fluorophenyl)urea Missing Value 373331 13525330 Missing Value Missing Value 1405240 3-(Diphenylphosphino)-1-propylamine 92515 20451080 5619432 1833095 Missing Value 1070544 (4R,10E)-3,11-Dimethyl-4,8,9,12-tetrahydro-4,7-(metheno)furo[3,2-c]oxacycloundecin-6-one 10313480 32490500 20205230 12663680 1448875 37659480 His Ser Ser Missing Value Missing Value 11270420 Missing Value Missing Value Missing Value 7-Methylguanine 26887160 70801480 99932390 34148600 10813870 188098600 N-[3-(1H-Imidazol-1-yl)propyl]-9H-purin-6-amine 92515 85350 5619432 1833095 Missing Value 1070544 Gingerol 27564560 12360910 2254903 423876 Missing Value 1405240 N2-Methylguanine 10220970 32405140 14585810 10830580 1448875 36588930 Kevetrin Missing Value 4043728 Missing Value Missing Value Missing Value Missing Value Tyr Phe 10220970 32405140 25856230 10830580 1448875 36588930 Cluster of Aspartylglycosamine_RT1 113620100 404715700 1280161000 83455400 51393640 307616400 Aspartylglycosamine_RT1 14098870 Missing Value 17495300 10099290 Missing Value 47186640 L-Isoleucinamide 24906 295007700 1055399000 178530 3723791 50361130 Ala Ala 44700900 63418720 140235300 52811120 13101530 105712000 5-Aminovaleric acid_RT1 1489513 25935220 2268113 80810 Missing Value Missing Value 4-Chloro-8-methoxy-5H-pyrimido[5,4-b]indole 24138960 299542600 275396600 2686866 15917860 56215860 5-Amino-1-(3-chloro-4-methylphenyl)-1H-pyrazole-4-carbonitrile 24906 33189000 792855000 259340 3723791 32174980 4-Aminopentanoic acid_RT1 1489513 21597980 2268113 80810 Missing Value Missing Value Ser Ala_RT1 164523 18672610 800999400 178530 3723791 32368800 Arg Pro Missing Value Missing Value 5387013 Missing Value Missing Value 14512560 O-Succinyl-L-homoserine 22181680 44086310 34765670 11046280 17242050 8510854 N-(3-Chloro-4-methylphenyl)hydrazinecarbothioamide 24906 18672610 784536700 178530 3723791 32174980 L-Alanyl-.beta.-alanine 43211380 46335010 137967300 52811120 13101530 105712000 D-Valine, methyl ester Missing Value 276335600 271895200 Missing Value Missing Value 18186130 Asp Thr Thr_RT1 34592880 31516810 32497570 11127100 17242050 49915560 Fluvoxamine 1654036 41600600 816972800 178530 3723791 60168390 3-[(Methylsulfonyl)amino]benzoic acid Missing Value 10002150 9351791 Missing Value Missing Value Missing Value PyroGlu-Cys 1489513 22748640 11619910 Missing Value Missing Value Missing Value Cyclopropylacetic acid_RT1 1489513 17083720 2268113 Missing Value Missing Value Missing Value Methionyl-Serine 6125261 Missing Value Missing Value Missing Value Missing Value Missing Value Pro Gly Gln 7614776 21600320 2268113 Missing Value Missing Value 13287010 Pro Gln Gly Missing Value 4516592 Missing Value Missing Value Missing Value 13287010 Val Gly Thr 217923 Missing Value 24068640 Missing Value Missing Value 673658 1-Hexanethiol Missing Value 4337243 Missing Value Missing Value Missing Value Missing Value Ala-Ser 139617 Missing Value 17495300 Missing Value Missing Value 193837 Gly Pro Gln 1489513 17263080 2268113 Missing Value Missing Value 13287010 Ala Pro Asn 6125261 179351 Missing Value Missing Value Missing Value 13287010 N-(3,4-Dichlorobenzyl)cyclopropanamine 1489513 17083720 3301716 Missing Value Missing Value Missing Value Ethyl aconitate 20692160 27002570 32497570 11046280 17242050 8510854 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid_RT1 1489513 21420970 2268113 Missing Value Missing Value Missing Value Glu Lys_RT1 78306 Missing Value 6573335 Missing Value Missing Value 479821 Gly Lys Asn Missing Value 179351 Missing Value Missing Value Missing Value 13287010 Zinophos 4172874 6677884 2509191 6633300 1408406 23730350 4-Methoxyphenylethanol sulfate 4172874 2340640 2509191 6633300 1408406 23730350 N-Methyl-2-pyrrolidinone Missing Value 4514247 Missing Value 80810 Missing Value Missing Value 6-Chloro-4-(N-cyclopropylamino)-2-(methylthio)pyrimidine Missing Value Missing Value 1033603 Missing Value Missing Value Missing Value Propanamide, 2-hydroxy-N-[2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl]- 43314600 65007650 928043600 52989610 16825310 138366900 Lys Glu_RT1 1567819 17083720 8841444 Missing Value Missing Value 479821 2-[(Methylsulfonyl)amino]benzoic acid Missing Value 4337243 1033603 Missing Value Missing Value Missing Value 2-((4-Methylpiperazin-1-yl)methyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ol 67077770 48764600 166174300 55417160 29019400 163028700 Cluster of N-Acetyl-D-phenylalanine 783843 2295720 31618710 1371031 Missing Value 5939075 N-Acetyl-D-phenylalanine 783843 2295720 31618710 1371031 Missing Value 5939075 4-Acetyl-L-phenylalanine 783843 2197240 26881460 1371031 Missing Value 5772025 L-Phenylalanine_RT3 Missing Value 184117 10163450 Missing Value Missing Value 566979 2-Amino-1-phenylethanol_RT4 Missing Value 85635 5426198 Missing Value Missing Value 399927 Ethyl 2-aminobenzoate_RT3 Missing Value 98483 4737248 Missing Value Missing Value 167052 N-isopropylterephthalamic acid 783843 2210087 26192510 1371031 Missing Value 5539149 Cluster of Nutriacholic acid_RT5 1650629000 2229882000 1807130000 2012901000 1444322000 3088842000 Nutriacholic acid_RT5 1648962000 2225240000 1803277000 2009819000 1444322000 3083211000 Cholic acid_RT3 1451180000 1641953000 856557300 1571805000 1300191000 1353794000 Hyocholic acid_RT3 1646802000 2221012000 1800365000 2005265000 1444104000 3078083000 Di-n-octyl phthalate_RT2 1569770000 1980700000 1407295000 1839242000 1389469000 2363871000 3-Oxo-5beta-chol-9(11)-en-24-oic Acid_RT4 274814200 823599700 1339791000 604033700 198769300 2443626000 Trp-Leu-Lys 1372093000 1398675000 461482300 1401983000 1245336000 636296400 3b,7a,12a-Trihydroxy-5a-Cholanoic acid_RT3 1371987000 1397413000 460575200 1401229000 1245336000 634458800 delta2-THA_RT4 77029020 240310400 393071000 166022900 54637000 714214100 Piritramide 1561209 3377538 2945148 2331673 Missing Value 3795279 Lys Ile Trp 104945 1261578 907508 754465 Missing Value 1837541 15-keto Latanoprost 3724838 7606737 5856559 6884532 217024 8917556 Nabilone_RT1 276977700 827828100 1342701000 608587100 198986400 2448751000 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol_RT1 79192670 244539300 395981900 170575800 54854050 719335800 Cluster of cis-9,10-Epoxystearic acid_RT1 2295431 Missing Value Missing Value Missing Value Missing Value 121232800 cis-9,10-Epoxystearic acid_RT1 2295431 Missing Value Missing Value Missing Value Missing Value 121232800 6-keto stearic acid_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 79691590 Linoleic acid_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 10987740 5-HOME(2)_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 75599770 Lepadin D_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 6895887 9,12,15-octadecatrienal_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 4091856 5,6-dihydroxy stearic acid_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 68703890 Cluster of Stearolic acid_RT2 3284440 133645600 11853100 23456880 134834700 398598300 Stearolic acid_RT2 3284440 133645600 11853100 23456880 134834700 398598300 Farnesyl acetone_RT2 403905 42044550 2005095 5573581 40056240 124215600 11Z,13E-Hexadecadienyl acetate_RT2 3284440 128331600 11853100 23456880 130915200 383461000 6-Hydroxyoctadec-4-enoic acid_RT3 2880538 96914800 9848013 17883320 98697920 289520000 11-HOME(9)_RT4 2880538 91600900 9848013 17883320 94778500 274383100 Linoleamide_RT2 403905 36730650 2005095 5573581 36136790 109078400 Cluster of 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 367818700 50738040 25905900 35333010 28231880 28674840 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 367818700 50738040 25905900 35333010 28231880 28674840 Mono-2-ethylhexyl phthalate_RT2 362699900 47042780 24238450 32933090 26346070 26358450 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one_RT2 329928100 22519860 8958636 16080540 10155800 10575940 Monoisobutyl phthalate 335046800 26215120 10626080 18480460 12041600 12892330 Diisobutyl phthalate_RT3 32771780 24522940 15279820 16852530 16190280 15782500 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone 5119112 3695265 1667436 2399916 1885802 2316396 Cluster of N-Acetylneuraminic Acid 113701200 40480990 93291170 1298578000 1196833000 310563400 N-Acetylneuraminic Acid 113043000 40480990 93291170 1289958000 1189583000 309672700 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT1 38049580 31938420 28981640 430695700 391879900 98910440 Glutamyl-Tyrosine 94313760 25060830 79096470 1079667000 1001017000 261779900 3-[(Ethylanilino)methyl]benzenesulfonic acid_RT1 38707940 31938420 28981640 439314500 399129900 99801250 N-(1-Deoxy-1-fructosyl)threonine 658353 Missing Value Missing Value 8618288 7249629 890778 N-Succinyl-L,L-2,6-diaminopimelate_RT1 18729110 15420180 14194720 210291900 188565500 47893060 Cluster of beta-muricholic acid_RT2 11575530 18730800 85505480 30314660 38140520 290486700 beta-muricholic acid_RT2 11575530 18730800 76653160 27569160 38140520 260646500 3,7,12-Trihydroxycholan-24-oic acid (stereoisomer unknown)_RT2 11575530 17172070 85505480 30314660 38140520 279279600 Nutriacholic acid_RT4 7893181 12503420 58235680 21304940 28793900 198342500 12-Ketodeoxycholic acid_RT4 7893181 12503420 49383300 18559410 28793900 168502500 Cholic acid_RT2 3682353 6227393 36122190 11755250 9346618 121984000 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene_RT3 Missing Value 1558737 8852362 2745522 Missing Value 11207040 Allocholic acid_RT2 3682353 6227393 27269820 9009723 9346618 92144100 6alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid_RT4 7893181 10944670 49383300 18559410 28793900 157295500 Cluster of D-Tryptophan 162333200 328722500 531403900 351007700 189458200 1643378000 D-Tryptophan 162333200 328722500 531403900 351007700 189458200 1643378000 Indolelactic acid_RT1 79011240 158209000 257401500 169625200 91249770 806065200 DL-Tryptophan 161048200 326543300 528537600 348937400 189399200 1625936000 4-Hydroxyantipyrine 160509100 325303700 527276300 347946500 189399200 1616555000 3-Hydroxymethylantipyrine 162185700 328517600 531403900 351007700 189458200 1639398000 Serotonin 1137281 1974304 2866416 2070207 59101 13461140 3-Methylquinolin-4-amine 1676297 3213837 4128269 3060831 59101 22842780 Methyl 1-methoxy-1H-indole-3-carboxylate_RT1 78324570 156764800 256139700 168634700 91249770 792703500 Glycyl-Phenylalanine_RT1 82184730 168539100 271136800 179312100 98149490 823851100 rac-.alpha.-Methylkynurenine_RT1 84008660 171957500 275264800 182373000 98208560 850673400 Tryptamine_RT2 539015 1239532 1261852 990623 Missing Value 9381636 3-amino-2-naphthoic acid 78472190 156969400 256139700 168634700 91249770 796684100 1-Methoxy-1H-indole-3-acetonitrile 147700 204667 Missing Value Missing Value Missing Value 3980162 3-(4-Methylphenyl)-1H-pyrazole-4-carbaldehyde 1284981 2178972 2866416 2070207 59101 17441290 Cluster of Chenodeoxycholic acid_RT2 27437040 124163300 15630420 48636910 58885720 74243980 Chenodeoxycholic acid_RT2 14128190 55278060 8245696 41621620 51857470 60039640 Deoxycholic acid_RT2 15163150 63416150 15021750 46049930 58646730 67341880 6-trans-LTB4_RT2 12273910 892361 Missing Value 2586958 Missing Value Missing Value Isohydroxycholic acid_RT2 14128190 55067790 8245696 39076710 51857470 60039640 Ursodeoxycholic acid_RT2 5761654 55067790 8245696 39076710 51857470 60039640 3-Ketopetromyzonol_RT2 5761654 55278060 8245696 41621620 51857470 60039640 8,15-DiHETE_RT2 12273910 682118 Missing Value 42017 Missing Value Missing Value 8,12-iso-iPF2.alpha.-VI 1,5- lactone_RT2 10766330 210243 Missing Value 2544941 Missing Value Missing Value Ginkgolic acid II_RT2 5761654 210243 Missing Value 5054655 21441330 46638040 3b-Hydroxy-5-cholenoic acid_RT2 15635760 892361 Missing Value 5096674 21441330 46638040 Merulinic acid_RT2 5761654 Missing Value Missing Value 2509715 21441330 46638040 9-HEPE_RT2 10766330 Missing Value Missing Value Missing Value Missing Value Missing Value 7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid_RT3 1265088 55067790 8245696 36636810 35218670 24686250 PGF2.alpha. diethyl amide_RT2 Missing Value 114922700 8854355 36567000 30655130 20303680 Docosahexaenoic acid ethyl ester_RT2 13898070 8558579 6776063 11958080 23428030 42655670 Spiculisporic acid 9401496 8348335 6776063 6973243 6789222 7302242 chola-4,6-dien-24-oic acid_RT2 4496568 Missing Value Missing Value 2439903 16638790 35353420 Sugiol_RT1 8366531 Missing Value Missing Value Missing Value Missing Value Missing Value 5,8,11-Eicosatriynoic Acid_RT1 8366531 210243 Missing Value 2544941 Missing Value Missing Value Cedronellone_RT1 9874106 892361 Missing Value 2586958 Missing Value Missing Value N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT1 1265088 Missing Value Missing Value 69813 4802544 11284660 5-HPETE_RT2 2399806 Missing Value Missing Value Missing Value Missing Value Missing Value Linderic acid_RT1 Missing Value 210243 Missing Value 2544941 Missing Value Missing Value Prostaglandin F2.alpha. diethylamide_RT2 Missing Value 55067790 8245696 36567000 30416150 13401600 Cluster of Blood Group H Trisaccharide_RT2 168522100 68609280 147995000 25789410 315221800 249491400 Blood Group H Trisaccharide_RT2 57522100 47529980 851774 7531411 95818660 50173430 Lewis A trisaccharide_RT2 56457960 42718890 851774 7531411 95818660 1727745 Lewis X trisaccharide_RT2 57522100 42718890 851774 7531411 95818660 1727745 Gly Asn Gly Thr Ile 5935334 4704242 9924985 3951133 3496760 104183800 N-Acetyllactosamine_RT2 5359368 Missing Value 293815 2229086 7023033 2084959 Blood Group A Trisaccharide_RT2 57522100 52311990 851774 7531411 95818660 1727745 Leu Gly Ala Asp Ser 58463820 42747190 2288772 5443103 7978982 6617014 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose_RT2 1429321 Missing Value 293815 2229086 7023033 63838 Asn Pro Asp 3990151 22245 1249458 Missing Value 8171388 52852480 dUMP 1662599 8206597 39196980 4128831 57242 6397921 2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-carboxamide 60117810 55729750 41004420 9431148 16207620 10243860 SB 431542 4553924 22245 1249458 Missing Value 8171388 50627690 Cys Glu Met 4528470 12988620 39196980 4128831 57242 8419038 7-Hydroxy-9,14-dimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one 121228500 60405690 49198600 13241500 19704380 151670300 Naloxone N-oxide 64182750 61077600 47550960 13241500 19704380 94399020 S-Adenosylhomocysteine 563771 9593108 Missing Value Missing Value Missing Value 2224795 Scriptaid_RT3 34132820 14426440 1249458 Missing Value 8171388 2182041 Glp-Trp-OEt 59519350 57145350 1807416 5302325 16150380 3845948 3-(3,4-Dimethoxyphenyl)-6-methoxy-4-methylcoumarin 8055087 14963230 7796019 3810352 11668150 37891500 Lactitol 4553924 22245 1249458 Missing Value 8171388 2182041 2-[(4-Hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid_RT1 63524230 44702520 7104522 9112672 11475740 39394460 3-(3,4-Dimethoxyphenyl)-7-methoxy-4-methylcoumarin 3990151 12979580 1249458 Missing Value 8171388 4406836 Teucrin A 64182750 48120290 47550960 13241500 19704380 43728510 6a,7,8,12a-Tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione 63584310 54317890 8353974 9112672 19647130 37330590 (3R,5S)-5-(Furan-3-yl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione 68237930 46136620 41004420 9431148 16207620 10243860 Ser Val Gln Glu 57399650 42747190 2288772 5443103 7978982 6617014 Gly Asn Val Thr Ala 5860547 50550 2980270 140781 8171388 7135142 Wampetin 60157950 44702520 7104522 9112672 11475740 35148560 4-[4-(4-Aminophenoxy)-2,3,5,6-tetrafluorophenoxy]aniline 63524230 49513610 7104522 9112672 11475740 37169650 Unguinol 60117810 46136620 41004420 9431148 16207620 10243860 Elmycin A 5652749 3417752 40446470 4128831 8228630 8579955 Isodeoxyelephantopin 4588580 13010860 40446470 4128831 8228630 8579955 1-[2-(1,3-Benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol 63584310 44724760 8353974 9112672 19647130 37330590 Pro Asn Asn 3990151 22245 1249458 Missing Value 8171388 50627690 L-655,240 57435830 50894210 557959 5302325 7978982 1663907 CAY10622 9990573 3392531 1730813 140781 Missing Value 4953106 Ala Trp Trp 57399650 52340310 2288772 5443103 7978982 6617014 1-[4-(Benzyloxy)phenyl]piperazine Missing Value 3364229 Missing Value Missing Value Missing Value 50670460 Resorcinolnaphthalein 37597550 1983640 6546563 3810352 3496760 35505750 4-Methylerlotinib 1064171 2692296 1647609 Missing Value Missing Value 65746190 (2E)-2-Cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide_RT2 3990151 9615358 1249458 Missing Value 8171388 2182041 2-(Prop-1-en-2-yl)-1,2-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]furo[3,2-g]chromen-6a(12aH)-ol 56092980 42718890 557959 5302325 7978982 1663907 Methyl 2-thiofuroate_RT2 Missing Value 4811089 Missing Value Missing Value Missing Value Missing Value Cerasidin 3990151 4833336 1249458 Missing Value 8171388 2182041 2-METHYL-5,7,8-TRIMETHOXYISOFLAVONE 3990151 22245 1249458 Missing Value 8171388 4406836 (9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (Z)-2-methylbut-2-enoate 59519350 42741130 1807416 5302325 16150380 3845948 N,O-Didesmethylvenlafaxine glucuronide_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 14828050 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose_RT2 63161 Missing Value Missing Value Missing Value 80816630 Missing Value 1-[(Z)-But-2-en-2-yl]-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid 67248190 55729750 41004420 9431148 16207620 12468660 Imidazolelactic acid 598428 3395508 39196980 4128831 57242 6397921 Melibiitol 3990151 22245 1249458 Missing Value 8171388 2182041 Fucosyllactose_RT2 6925433 Missing Value 96771680 10178040 207677500 73730340 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 865551 Missing Value 293815 2229086 7023033 63838 4-Hydroxyestrone sulfate 563771 Missing Value Missing Value Missing Value Missing Value Missing Value Egenine 75352570 46083110 557959 5302325 7978982 1663907 Sesamolin 83006980 46114390 39754970 9431148 8036227 8061829 Ala Glu Lys Asp 1870398 28304 1730813 140781 Missing Value 4953106 N-(5-Chloro-2-methoxyphenyl)-N'-(5-methyl-3-isoxazolyl)urea 8120176 4811089 Missing Value Missing Value Missing Value Missing Value Paulownin 63258080 46114390 39754970 9431148 8036227 8061829 Methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate 78353300 44702520 7104522 9112672 11475740 35148560 Met-Phe-Lys Missing Value Missing Value Missing Value Missing Value Missing Value 54695640 Sulfometuron methyl 3930045 4811089 Missing Value Missing Value Missing Value 2021122 Bensulide 3496407 4811089 Missing Value Missing Value Missing Value Missing Value N-(2,6-Diisopropylphenyl)-5-methyl-3-isoxazolecarboxamide Missing Value 9593108 Missing Value Missing Value Missing Value 2224795 Meridinol 62193920 46114390 39754970 9431148 8036227 8061829 Altertoxin I 65660420 44702520 7104522 9112672 11475740 35148560 5,8-Dihydro-4H-spiro[4a,8a-epoxynaphthalene-1,2'-naphtho[1,8-de][1,3]dioxine]-4,5,8-triol 61595480 46083110 557959 5302325 7978982 1663907 Difenoxin 55529230 42718890 557959 5302325 7978982 7913895 2-(1-{[2-(Methylamino)-5-pyrimidinyl]methyl}-3-piperidinyl)-6-(2-thienyl)-4-pyrimidinol 865551 4811089 293815 2229086 7023033 63838 N-Desmethylflunitrazepam 8718602 17799710 39196980 4128831 57242 6397921 3-Chloro-N-(1-naphthyl)benzamide 8120176 Missing Value Missing Value Missing Value Missing Value Missing Value Xanthotoxol glucoside 3930045 Missing Value Missing Value Missing Value Missing Value 2021122 Fluazifop-P-butyl 8683941 Missing Value Missing Value Missing Value Missing Value Missing Value 2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid 1064171 Missing Value Missing Value Missing Value Missing Value Missing Value 4-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine 4064935 11576750 6546563 3810352 3496760 33484640 4-[5-[(1R)-1-[5-(3-Chlorophenyl)-3-isoxazolyl]ethoxy]-4-methyl-4H-1,2,4-triazol-3-yl]pyridine 3930045 14404200 Missing Value Missing Value Missing Value 2021122 rac-4-Sulfoxypropranolol 2505065 3395508 39196980 4128831 57242 6397921 B-Trisaccharide_RT1 10918640 Missing Value 96771680 10178040 288493800 75751410 Cluster of DL-Phenylalanine_RT2 328269500 829420200 2629795000 477190600 137694900 1798994000 DL-Phenylalanine_RT2 328269500 829420200 2629795000 477190600 137694900 1798994000 2-Amino-1-phenylethanol_RT3 96432800 254962900 820931000 140153100 59198570 558171900 2-(Methylamino)-2-phenylacetic acid_RT1 326008800 822567600 2605578000 475707000 137694900 1783618000 Gentiatibetine_RT2 231836600 574458000 1808865000 337037700 78496410 1240823000 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one_RT5 94171790 248109700 796713800 138668900 59198570 542795600 Lentialexin_RT3 2261012 6853294 24216930 1484132 Missing Value 15376570 Cluster of L-Arginine 163606800 232982800 445762100 217212800 50224080 548855600 L-Arginine 153114300 232982800 445762100 213850200 49733230 114209000 DL-Arginine 90699300 74170980 4173474 172077600 14859170 7361394 Methyl 4-hydroxy-3,5-dimethoxybenzoate_RT1 11921020 14653590 42105200 2182642 771576 13278440 2-Amino-3-(1H-pyrazol-1-yl)propanoic acid 62414940 158811900 441589300 41772840 34874050 106847400 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 4096185 Missing Value Missing Value 3362633 490891 429592500 L-2-Amino-3-(1-pyrazolyl)propanoic acid 56890370 144158200 399483300 39590190 34102470 98623070 3-(4-Hydroxy-5,7-dimethyl-3-methylene-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyl acetate 153042000 218329400 403656900 215030200 49452540 535576800 2-Pyrimidinemethanamine 5524584 14653590 42105200 2182642 771576 8224358 Cluster of Kynurenic acid 13344060 17394930 28560900 11331960 415067 48197750 Kynurenic acid 13344060 17394930 28560900 11331960 415067 48197750 2-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide 8783052 15046680 28560900 10192010 415067 48197750 Ethyldiethanolamine 4561019 2348257 Missing Value 1139950 Missing Value Missing Value Cluster of L-Threonine 264069100 119594700 287923500 166097000 44353640 581568300 L-Threonine 97171270 60177710 153454200 31116790 11190160 118553800 Citrulline_RT1 25427680 49349370 176856300 12228450 11750150 71893390 Asn-Gly-Asn 6476798 3854737 15095150 Missing Value 3036690 20317880 Creatine 118365200 4548472 Missing Value 117374900 5376123 334776900 N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1 21878700 15034260 76175690 6945666 Missing Value 17621650 Azimsulfuron 18454560 7213320 Missing Value 166451 Missing Value 4424882 N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine 40603580 21212760 86814250 8733615 Missing Value 31497750 L-Threoninamide 19412100 14437360 75678500 6945666 Missing Value 15676910 Prositagliptin ketone 3815208 3331741 Missing Value Missing Value Missing Value 7256255 CAY10535 40156420 19494830 86814250 8733615 Missing Value 25560730 2-Guanidinopropionic acid 103134000 Missing Value Missing Value 117208500 5376123 332316600 2-[(2-Butoxy-4-pyrimidinyl)amino]benzoic acid 80225800 47817660 78272990 24171130 11190160 104821600 Argininic acid_RT1 6015577 34912020 101177700 5282788 11750150 56216480 APF 12045250 35568410 116272900 5282788 14786850 70597330 Nicotinamide riboside 5084517 6347696 Missing Value 2589925 3661429 25569350 Ser Ser Phe 100267400 62656150 153951400 31116790 11190160 122300200 Phe His 81429610 47458280 77775770 24171130 11190160 108813800 4-Isoxazolepropanoic acid, .alpha.-amino-2,3-dihydro-5-methyl-3-oxo- 15054480 4460569 10638540 1787953 Missing Value 7939090 Asn His Missing Value 1480418 Missing Value Missing Value Missing Value Missing Value Ile-Thr-OH 97800850 62059260 153454200 31116790 11190160 120355600 4H-Pyrrolo[3,2-c]pyridin-4-one, 1,5,6,7-tetrahydro-2-[2-(3-quinolinyl)-4-pyridinyl]- 48271680 28003770 93874680 18579430 10731260 46321230 3-(3,4-Dimethoxyphenyl)-6-ethoxy-4-methylcoumarin 45089320 60916740 189941000 21535160 18819980 83599110 (3-Pyrazol-1-ylbenzyl)amine 21878700 17699110 76175690 6945666 Missing Value 19586460 MCI-186 92990510 52953670 77775770 24337600 11190160 107301600 1-Methyl-1H-indole-3-carboxamide 122546200 17102210 75678500 124154000 5376123 349958000 [5-(Pyridin-3-yl)furan-2-yl]methanamine 25427680 52014230 176856300 12228450 11750150 73858190 Licocoumarone 40369140 26178050 101909300 8733615 3036690 43708260 Neobavaisoflavone 36970790 20709480 86814250 8733615 Missing Value 22071120 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-2-propanol 14462520 1128826 10638540 1787953 Missing Value 682835 5-Butyl-1,3,5-triazinane-2-thione 103134000 2664854 Missing Value 117208500 5376123 334281000 Papaverine 23100240 20247560 76175690 6945666 Missing Value 26679720 Licoflavanone 21699640 41254140 111816200 7070740 11750150 65957390 1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)- 15231310 6028888 Missing Value 166451 Missing Value 2460069 Benzamide, 4-(acetylamino)-N-(2-aminophenyl)- 77759210 47220800 77775770 24171130 11190160 102876800 N-Cyclohexyl-4-methoxybenzene-1-sulfonamide 591951 4812161 Missing Value Missing Value Missing Value 7256255 D-Glutamine_RT1 2466590 596894 497176 Missing Value Missing Value 1944741 3-Glucosyl-2,3',4,4',6-pentahydroxybenzophenone 3223258 Missing Value Missing Value Missing Value Missing Value Missing Value Decarbamoylneosaxitoxin 4492566 3015952 Missing Value 2589925 3661429 18313090 Licoflavone A 17558690 3607269 11135720 1787953 Missing Value 4429393 Probenecid 3670389 1717924 Missing Value Missing Value Missing Value 5937009 Difloxacin 144258500 80003250 179685000 36349840 20157520 185296000 N,N-Dimethyldodecylamine N-oxide 3210419 33344230 Missing Value 46931 2369518 Missing Value Cluster of L-Lysine 140534600 155227400 328246500 117896500 60491510 234229900 L-Lysine 72048040 133209900 282892300 87729520 22255160 117023100 22-Hydroxymifepristone 74230940 138408500 300798900 89354530 22255160 126520600 Irbesartan 1327609 4370888 16334140 1625019 Missing Value 16434420 Ranitidine_RT1 72903380 139865900 298819900 89354530 22255160 126392100 D-Pipecolic acid 34593220 49087930 96115480 31168150 7271073 117023100 ZK118182 isopropyl ester 38256900 85579310 186776900 56561390 14984080 128596 Garcinoic acid 104613700 103381900 226148600 86728310 53220450 106700100 (S)-lipoic acid 525558 Missing Value 1979620 Missing Value Missing Value Missing Value Jervine 139732400 149399100 313892100 116271300 60491510 217795500 PC(O-6:0/O-6:0) 66303590 14061290 23444340 28541870 38236370 97331010 Litcubinine_RT1 Missing Value 1457311 Missing Value Missing Value Missing Value Missing Value SR 49498 802051 Missing Value Missing Value Missing Value Missing Value 128596 Cluster of Di-n-octyl phthalate_RT3 288148700 272957000 215745400 262846100 240721300 215015100 Di-n-octyl phthalate_RT3 288148700 272957000 215745400 262846100 240721300 215015100 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid_RT5 233745300 224740200 204463400 224697800 220965800 203326600 Noradrenochrome_RT4 54403300 48217020 11281650 38147930 19755510 11688640 Cluster of L-Methionine_RT3 319318300 314136200 334238500 268450100 229946900 376918300 L-Methionine_RT3 1277921 44076880 160055800 5290775 4619289 86735840 (2-Methoxyethoxy)propanoic acid 13995270 Missing Value Missing Value Missing Value Missing Value 49706590 N-(2-Hydroxyethyl)isonicotinamide 5208475 44076880 62258070 Missing Value 4619289 63835920 2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)hexopyranoside_RT2 3930554 Missing Value Missing Value 1938714 Missing Value 15814370 Adrenochrome 296278900 314136200 236440600 261220600 229946900 259504800 3-Methyl sulfolene_RT2 Missing Value Missing Value 97797730 5290775 Missing Value 36360340 Lactodifucotetraose_RT2 Missing Value Missing Value Missing Value 1938714 Missing Value 2353887 1-Deoxy-D-glucitol 12975150 Missing Value Missing Value Missing Value Missing Value 42453500 3-Nitrophenethyl alcohol 11342640 44076880 62258070 Missing Value 4619289 86621630 2-(4-Methoxyphenoxy)acetohydrazide_RT1 298931500 270059500 271980000 266511200 225327700 258950400 Fagomine_RT2 10064720 Missing Value Missing Value Missing Value Missing Value 36246140 N-(4-Hydroxyphenyl)glycine 1277921 44076880 62258070 Missing Value 4619289 50375460 3-(Ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid 295000600 270059500 174182300 261220600 225327700 209129600 2-(Dimethylamino)nicotinic acid 15273200 44076880 62258070 Missing Value 4619289 100082200 Cluster of L-Glutamine_RT4 46349970 72037520 158847400 10104350 5151182 19455100 L-Glutamine_RT4 35745960 49212800 147568900 10104350 Missing Value 15121340 Pyroglutamic acid_RT2 31050850 49212800 147568900 10104350 Missing Value 15121340 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 1312030 22824680 11278690 Missing Value 5151182 4333749 3-[(Ethylanilino)methyl]benzenesulfonic acid_RT2 10604010 22824680 11278690 Missing Value 5151182 4333749 Oxoglutaric acid_RT2 4695073 Missing Value Missing Value Missing Value Missing Value Missing Value 2-(2-Nitrophenyl)-2,3-dihydro-1H-perimidine 32362900 72037520 158847400 10104350 5151182 19455100 Cluster of Tyramine_RT2 160656800 53434860 366638100 30047110 138853900 285197600 Tyramine_RT2 100583 27797970 121282600 Missing Value Missing Value 84482890 Melibiose_RT2 11139210 Missing Value 73113000 7316753 116108800 52702110 N6-Acetyl-L-lysine_RT2 20491510 3615373 8354873 10046620 15061550 30870310 Lactulose_RT2 11676220 3615373 53064540 5180904 116108800 43859930 6.alpha.-Mannobiose_RT2 121358800 20021540 80113130 9238844 116848000 99475020 2-Acetamido-2-deoxy-3-O-(.alpha.-L-fucopyranosyl)-D-glucopyranose_RT2 892978 4559407 16418570 Missing Value Missing Value 18783620 N-Acetylglutamine_RT1 2868057 3615373 8354873 Missing Value Missing Value 6905949 Uracil 13160390 18450250 30104410 4057943 739229 49796510 4-Vinylphenol_RT2 100583 23238550 104863900 Missing Value Missing Value 72789490 2-Amino-4-methylpentanoic acid ethylamide_RT2 Missing Value 1588771 20953590 Missing Value 6944377 10831080 Fucosyllactose_RT3 1648295 Missing Value 78726000 2600365 Missing Value 36004550 Alanyl-Valine_RT2 17623450 Missing Value Missing Value 10046620 15061550 23964350 3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose_RT2 892978 Missing Value Missing Value Missing Value Missing Value 7090152 N-Methylcalystegine B2_RT2 Missing Value 199104 13832760 Missing Value Missing Value Missing Value Salicylcurcumin 5367518 26853940 120079200 Missing Value Missing Value 81961880 Warfarin_RT2 113324600 25021950 114951700 6025427 Missing Value 86209190 .beta.-Estradiol-3-glucuronide-17-sulfate Missing Value Missing Value 10183340 Missing Value Missing Value Missing Value 6,7-Dimethyl-8-(1-D-ribityl)lumazine_RT3 2398881 Missing Value 6860521 Missing Value Missing Value 2266460 Miglitol 102923600 1770395 14039870 Missing Value Missing Value 10805670 B-Trisaccharide_RT2 16393250 18450250 119013700 6658306 739229 85801060 7,2',4',5'-Tetramethoxyflavone_RT2 8263497 Missing Value 42941090 5180904 116108800 36606410 Pd-Ib 119987700 6775438 74225240 5180904 123053100 65496690 Bisdesmethoxycurcumin_RT2 2783349 212095 8111978 6025427 Missing Value 2266460 TPPU_RT2 3260189 212095 44192500 11206330 116108800 36606410 Cluster of Sphingosine_RT2 147735300 32964310 5209098 13573160 222663800 332298400 Sphingosine_RT2 147735300 32964310 5209098 13573160 222663800 332298400 Elaidamide_RT1 28243880 6274978 62033 2055445 41686420 64134500 Cluster of N-Acetylvaline_RT1 93907360 29500710 34853610 95621290 23130030 17890510 N-Acetylvaline_RT1 64495410 6238253 14507100 56308710 Missing Value 1975566 Hexaethylene glycol 28526490 22286380 20346530 25832620 21644840 15914940 PF-622 65380790 6238253 14507100 56308710 1485208 1975566 Gln Val Thr 885365 976071 Missing Value 13479930 1485208 Missing Value Ile Thr Asn 930601 760074 1952029 Missing Value 1485208 Missing Value Ser Gln Leu 29411860 22286380 20346530 25832620 23130030 15914940 Ethosuximide 45237 760074 1952029 Missing Value Missing Value Missing Value Metharbital_RT2 Missing Value 976071 Missing Value 13479930 Missing Value Missing Value Gln Ser Ile 885365 Missing Value Missing Value Missing Value 1485208 Missing Value 1-(3,4-Difluorophenyl)piperazine 45237 1736146 1952029 13479930 Missing Value Missing Value Cluster of Mono-2-ethylhexyl phthalate_RT1 152597000 4787182 1009510 202968400 5669482 5752880 Mono-2-ethylhexyl phthalate_RT1 152597000 4787182 1009510 202968400 5669482 5752880 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one_RT1 Missing Value Missing Value Missing Value 199748600 3637971 3649966 Emmotin A_RT2 152597000 4787182 1009510 3219866 2031512 2102919 Cluster of 4-formyl Indole_RT2 3656010 36560180 41806740 18623920 484592 32008740 4-formyl Indole_RT2 3656010 36560180 41806740 18623920 484592 32008740 5,6,7,8-Tetrahydroquinoxaline_RT2 157378 2179254 2268320 670639 Missing Value 1401434 4-(3-Pyridyl)-3-butenoic acid_RT3 3498631 34380950 39538410 17953280 484592 30607300 Cluster of Chenodeoxycholic acid_RT3 120814500 46728090 406873900 59095180 38479030 618947200 Chenodeoxycholic acid_RT3 120814500 46728090 406873900 59095180 38479030 618947200 Alloursodeoxycholic acid_RT4 25585160 10142250 81518350 12450360 7542574 121492600 THA_RT3 95229330 36585840 325355900 46644850 30936450 497454700 Cluster of Biliverdin 108785900 8296725 4607957 5721987 10734980 6168116 Biliverdin 108785900 8296725 4607957 5721987 10734980 6168116 formyl 2E,4E,6Z-decatrienoate 9737708 6539731 4077545 5721987 4564641 4323815 Gluten exorphin A5_RT2 99048020 1756997 530414 Missing Value 6170338 1844306 Cluster of Indolelactic acid_RT2 2155917 33372470 1997006 3333439 2683396 6602122 Indolelactic acid_RT2 2155917 30951530 1997006 3333439 2683396 6602122 Salsolinol 1-carboxylate_RT2 848951 22615460 366535 3333439 2683396 1826947 N-Acetylmannosamine_RT2 848951 25036400 366535 3333439 2683396 1826947 cis-ACCP Missing Value 2420938 Missing Value Missing Value Missing Value Missing Value Cluster of N-Acetylglutamic acid 13755860 20434020 124383800 8891277 Missing Value 20992470 N-Acetylglutamic acid 13755860 20434020 124383800 8891277 Missing Value 20992470 N-Acetylglutamine_RT2 1570927 2130816 17110610 Missing Value Missing Value 813503 Serinyl-Threonine_RT2 12184940 18303200 107273100 8891277 Missing Value 20178960 Cluster of 11Z-hexadecenoic acid 1798692 20857920 Missing Value 64225900 199552600 67403940 11Z-hexadecenoic acid 1798692 20857920 Missing Value 64225900 199552600 67403940 15-hydroxy-hexadecanoic acid 1798692 18339530 Missing Value 55214300 171551700 58479810 11E,13Z-Hexadecadienal Missing Value 2518382 Missing Value 9011583 28000940 8924138 Cluster of His-Pro 120888500 31580720 56797620 54660100 44190460 405919100 His-Pro 42607180 19437530 18995710 50181200 6711203 165525700 Imazethapyr 49046720 29787840 44570190 54105400 44190460 325408800 L-Carnitine 42607180 19437530 11368430 50181200 6711203 155022400 Tris(hydroxymethyl)aminomethane 4605681 10350320 33201790 3924220 37479260 162216600 Arg Asp 62838990 738074 Missing Value Missing Value Missing Value 54159900 Ala Asn Ser_RT1 6317430 1054814 Missing Value 554724 Missing Value 25523570 Cytosine 61005160 738074 Missing Value Missing Value Missing Value 45990360 Pro His Missing Value Missing Value 7627277 Missing Value Missing Value 10503470 Gly Thr Asn_RT1 1833862 Missing Value Missing Value Missing Value Missing Value 8169504 ADMA 4483568 1054814 Missing Value 554724 Missing Value 17354070 Creatinine 6353155 Missing Value 4600147 Missing Value Missing Value 3989568 Arg Thr 65488700 1792889 Missing Value 554724 Missing Value 66017230 2-(4-Methylpiperidin-1-yl)-5-(trifluoromethyl)aniline 53443900 20492340 15968570 50735930 6711203 179038700 L-Arginine ethyl ester 65488700 1792889 Missing Value 554724 Missing Value 63344470 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide 10958840 10350320 37801950 3924220 37479260 168878900 Cluster of N1-(4-Chlorophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide 86986370 223691500 141795000 620534100 148465400 623766400 N1-(4-Chlorophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide 66084100 175882700 118147100 488125900 119746100 467666400 7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-N-[4-(1-methylethyl)phenyl]-2,6-dioxo- 18526040 41465390 23647770 97840590 26034850 88503310 Oclacitinib 16301760 30926970 19858090 21189070 17757020 50659170 Difluoropropanediamide 302009 4333287 Missing Value 28367730 2684560 56738530 3,4-Dichloro-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one 2054125 450220 Missing Value Missing Value Missing Value Missing Value 4-Bromo-5-ethoxy-N-methyl-2-nitroaniline 20902260 45593420 23647770 125193000 26785590 106587500 Cluster of Methyl DL-pyroglutamate_RT2 154241100 37018070 62964620 51463090 31827730 94638230 Methyl DL-pyroglutamate_RT2 142759500 37018070 62964620 51463090 31827730 36260470 N-Ethylmaleimide 10135950 3250481 Missing Value 30077780 7454400 9163641 N-Methyl-L-glutamate 132623500 33767590 62964620 21385320 24373350 27096830 Acetyl-D-carnitine 11481640 Missing Value Missing Value Missing Value Missing Value 58377740 Methyl 2-(2-hydroxypropanoylamino)-3-methylbutanoate 144105000 33767590 62964620 21385320 24373350 85474510 Cluster of 11-Hydroxyprogesterone 11-glucuronide 6959330 26984 Missing Value Missing Value Missing Value 2412150 11-Hydroxyprogesterone 11-glucuronide 6959330 26984 Missing Value Missing Value Missing Value 2412150 9-OxoODE_RT1a 4347851 26984 Missing Value Missing Value Missing Value Missing Value 7-Sulfocholic acid_RT1 2611481 Missing Value Missing Value Missing Value Missing Value 2412150 9-OxoODE_RT1b 2655563 Missing Value Missing Value Missing Value Missing Value Missing Value Ala Glu Asn Arg 4303771 26984 Missing Value Missing Value Missing Value 2412150 Cucurbic acid_RT1 1692289 26984 Missing Value Missing Value Missing Value Missing Value Cluster of 9-OxoODE_RT3 15233040 2259699 Missing Value Missing Value 2614335 Missing Value 9-OxoODE_RT3 15233040 2259699 Missing Value Missing Value 2614335 Missing Value 18:4(5Z,9Z,12Z,15Z)_RT2 2564241 Missing Value Missing Value Missing Value Missing Value Missing Value 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid_RT5 12668790 2259699 Missing Value Missing Value 2614335 Missing Value Cluster of (24S)-24,25-dihydroxyvitamin D3_RT1 12632810 Missing Value 5706065 Missing Value Missing Value 27665370 (24S)-24,25-dihydroxyvitamin D3_RT1 12632810 Missing Value 5706065 Missing Value Missing Value 27665370 24-keto-25dehydrocholesterol_RT1 3321240 Missing Value 1676393 Missing Value Missing Value 11280300 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al_RT2 9311567 Missing Value 4029670 Missing Value Missing Value 16385080 Cluster of Protoporphyrin_RT2 1848094 Missing Value 55928780 Missing Value Missing Value Missing Value Protoporphyrin_RT2 1848094 Missing Value 55928780 Missing Value Missing Value Missing Value 19-Hydroxycinnzeylanol 19-glucoside 1050369 Missing Value 27675370 Missing Value Missing Value Missing Value Cluster of 13-OxoODE_RT2 18960200 3476498 Missing Value Missing Value 4258814 Missing Value 13-OxoODE_RT2 18960200 3476498 Missing Value Missing Value 4258814 Missing Value 9,12-Octadecadiynoic acid 4879523 333710 Missing Value Missing Value 51110 Missing Value 10R-HpODE_RT4 14080670 3142787 Missing Value Missing Value 4207701 Missing Value Cluster of Glu Thr 87631130 64910360 49711230 32207780 177065 12156850 Glu Thr 54498600 6261097 41795540 2450115 Missing Value 2462239 L-Methionine_RT2 12988150 35687880 3757572 10158700 Missing Value 2462239 3-Ketopetromyzonol_RT1 17670360 43468730 35495650 13650500 Missing Value Missing Value Chenodeoxycholic acid_RT1 67479170 38986890 2606350 11279320 Missing Value Missing Value 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT1 15912130 38986890 32023 11239860 Missing Value Missing Value Asp-Pro 1758230 4481850 35463630 2410654 Missing Value Missing Value Ursodeoxycholic acid_RT1 12743000 36313220 32023 10158700 Missing Value Missing Value Prostaglandin F2.alpha. diethylamide_RT1 4097282 5078235 32023 1081148 Missing Value Missing Value Pyrasulfotole 17319860 33908620 Missing Value 10158700 Missing Value Missing Value 2-({[3-(Trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid 12447900 19662390 7883680 18517830 177065 9694620 Penicillamine_RT2 11814850 33908620 Missing Value 10158700 Missing Value Missing Value Thr-Glu 58097800 4481850 38037970 2450115 Missing Value Missing Value 7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran 53325320 4481850 38037970 2450115 Missing Value Missing Value 4-(1-Naphthylamino)-4-oxobutanoic acid 10112020 22336020 7883680 19598960 177065 9694620 N-.alpha.-(tert-Butoxycarbonyl)-L-phenylalanine 51567050 Missing Value 2574326 39460 Missing Value Missing Value Isomurideoxycholic acid_RT2 928151 2404601 32023 Missing Value Missing Value Missing Value 5-Aminopentanamide_RT2 3169132 2673638 Missing Value 1081148 Missing Value Missing Value 4-Iodopiperidine-1-carboxylic acid benzyl ester 5505002 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of Ornithine 348376900 525788300 409891600 346976700 94085290 1374255000 Ornithine 305860400 404574400 216210600 285674600 89023250 1333398000 D-Proline 305450300 403531000 216210600 279572900 89023250 1329326000 L-Hydroxyarginine 316063900 524745600 378572300 311186000 94085290 1360906000 NG-Amino-L-arginine 316063900 414677200 252496300 322672800 90890800 1342285000 N-Methyl-5-phenyl-3-isoxazolecarboxamide 32313190 111111500 157395400 24303580 3194442 31967890 N-(4-Acetylphenyl)-2-cyanoacetamide 32313190 1043320 24409560 6101138 Missing Value 13348870 Cluster of Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 6311953 Missing Value Missing Value Missing Value Missing Value Missing Value Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 6311953 Missing Value Missing Value Missing Value Missing Value Missing Value THA_RT1 1293335 Missing Value Missing Value Missing Value Missing Value Missing Value (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 5018616 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of 7alpha,24S-dihydroxycholesterol 6840153 729201 9036948 Missing Value Missing Value 22088750 7alpha,24S-dihydroxycholesterol 6840153 729201 9036948 Missing Value Missing Value 22088750 4,6-cholestadienone_RT1 3670215 729201 4666068 Missing Value Missing Value 11625230 5alpha-Cholest-25-ene-3alpha,7alpha,12alpha-triol 3169936 Missing Value 4370883 Missing Value Missing Value 10463520 Cluster of Hypoxanthine 87146210 184714700 354661600 82229400 32605900 366829800 Hypoxanthine 87146210 184714700 354661600 82229400 32605900 366829800 allopurinol 87146210 183703800 353687900 82229400 32605900 365969700 Cluster of Quinolin-7-ol_RT1 17808740 55048140 11749190 13694050 7066930 27787900 Quinolin-7-ol_RT1 3553414 6078312 6956771 5609138 1712433 26145990 4-formyl Indole_RT1 2878139 5093278 6894623 4993716 1712433 24004510 3',4'-Dihydrodiol Missing Value 40107380 Missing Value Missing Value Missing Value Missing Value N-(3-Methoxyphenyl)-2-methyl-3-nitrobenzamide 17133470 54063060 11687040 13078630 7066930 25646410 Cluster of cis-9,10-Epoxystearic acid_RT4 7516475 24714640 894067400 2909546 557248500 6520924 cis-9,10-Epoxystearic acid_RT4 7516475 24714640 882890100 2909546 548890500 6520924 Dehydrophytosphingosine_RT6 6413781 20862870 810838900 2909546 494972500 6520924 2-methyl-4-oxo-heptadecanoic acid_RT5 6908505 21365350 834555800 2909546 507951200 6520924 1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-.beta.,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-_RT2 607970 3349273 32899800 Missing Value 32503950 Missing Value 9R,10S-dihydroxy-stearic acid_RT4 6413781 20862870 799661900 2909546 486613700 6520924 Stearolic acid_RT3 494719 502489 34894810 Missing Value 21337900 Missing Value Capsiamide Missing Value Missing Value 15433730 Missing Value 8435276 Missing Value Cluster of D-Galactose 117215000 62581890 5791826 8314635 89606920 14802980 D-Galactose 116342300 62581890 5791826 8314635 89606920 14802980 Morphine-6-glucuronide_RT1 117215000 62581890 5791826 8314635 89606920 14802980 2S-hydroxyadipic acid 16909520 3176231 2895298 3348262 56097350 14802980 Morphine-3-glucuronide_RT1 100305500 59405620 2896529 4966371 33509500 Missing Value Gln Ala Glu Asp_RT1 872501 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 33417720 3276459 9851711 8609322 6266784 67928530 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 21178640 2625672 7716319 6414471 4963515 44549640 1alpha,2alpha,25-trihydroxy-19-norvitamin D3 / 1alpha,2alpha,25-trihydroxy-19-norcholecalciferolcholecalciferol 21762130 2637463 7711720 6422195 5111210 45434760 27-Nor-cholestane-pentol 12239090 650786 2135393 2194850 1303269 23378870 Byrsonic acid_RT1 4632977 Missing Value 225267 475042 61761 8154475 26:6(8Z,11Z,14Z,17Z,20Z,23Z) 7022640 638996 1914719 1712083 1093814 14339290 Cluster of 4-Fluorosalicylic acid 14318750 11752790 250726100 8917488 6726502 7483758 4-Fluorosalicylic acid 14318750 11752790 250726100 8917488 6726502 7483758 4-Amino-2-fluorobenzoic acid 14318750 11752790 6781943 8917488 6726502 7483758 Cluster of Glucosamine 45687580 42247040 7316576 10746050 1504461 67841330 Glucosamine 38115520 34570130 6548719 10746050 1504461 45480820 meta-O-Dealkylated flecainide lactam_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 14375830 (+/-)-2,2'-Iminobispropanoic acid_RT1 26125330 21361710 4491895 6946856 1504461 29244350 2-Dimethylamino-6-hydroxypurine 38115520 34570130 6732162 10746050 1504461 46934800 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine_RT1 45687580 42247040 7133129 10746050 1504461 66387360 Cluster of Bufalin_RT3 Missing Value 55019560 67015350 Missing Value Missing Value Missing Value Bufalin_RT3 Missing Value 55019560 67015350 Missing Value Missing Value Missing Value BW 245C Missing Value 12099690 16677900 Missing Value Missing Value Missing Value 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT5 Missing Value 42919880 50337420 Missing Value Missing Value Missing Value Cluster of 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-_RT2 13574780 9123004 5727613 10783920 9330356 8127392 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-_RT2 13574780 9123004 5727613 10783920 9330356 8127392 4-Formyl-3-(formylmethyl)-4-hexenoic acid 12063470 8493164 5727613 10127450 9272869 8069711 Ethyl salicylate 11986440 8342315 5727613 10048100 9077711 7993143 Methyl 2-methoxybenzoate_RT2 10475130 7712473 5727613 9391633 9020225 7935456 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT2 1588345 780692 Missing Value 735828 252644 134250 2-Acetyl-3,5-dimethylfuran_RT3 1511306 629838 Missing Value 656464 57489 57679 Cluster of Cholestenone_RT1 923120900 763563100 112292100 852247700 743231800 218851200 Cholestenone_RT1 7802570 27756340 Missing Value 22402990 Missing Value 3232689 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT4 825988600 696293800 89753140 809030100 718475500 196013500 3-Ketocholesterol_RT1 7802570 Missing Value Missing Value Missing Value Missing Value 3232689 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic Acid_RT8 825988600 668537400 89753140 786627500 718475500 196013500 Deoxycholic acid_RT5 915317300 735807300 112292100 829844700 743231800 215618900 Hydroxy-alpha-sanshool 89329320 67268500 22538910 43216980 24756660 19605390 3-Ketopetromyzonol_RT5 915317300 763563100 112292100 852247700 743231800 215618900 Vitamin D3 97131910 95024830 22538910 65619990 24756660 22838090 Cluster of Methyl palmitoleate_RT1 485249 3634661 Missing Value 15029640 37425890 10461230 Methyl palmitoleate_RT1 485249 3634661 Missing Value 15029640 37425890 10461230 Avocadene_RT1 485249 3634661 Missing Value 14375240 34494570 10404150 6S,7R-epoxy-3Z,9Z-heptadecadiene Missing Value Missing Value Missing Value 654411 2931331 57085 Cluster of Ranitidine_RT4 Missing Value 1301216000 Missing Value Missing Value Missing Value Missing Value Ranitidine_RT4 Missing Value 1257816000 Missing Value Missing Value Missing Value Missing Value Met-Gly-Lys Missing Value 35472400 Missing Value Missing Value Missing Value Missing Value Strychnine Missing Value 13169400 Missing Value Missing Value Missing Value Missing Value Methionyl-Histidine Missing Value 3982186 Missing Value Missing Value Missing Value Missing Value L-Arginine-7-amido-4-methylcoumarin_RT2 Missing Value 1261761000 Missing Value Missing Value Missing Value Missing Value Met Lys Gly Missing Value 5243931 Missing Value Missing Value Missing Value Missing Value Cluster of (20S,22E)-3beta-Hydroxychola-5,16,22-trien-24-oic Acid_RT3 8568197 17835960 100573700 24213070 30910610 163093200 (20S,22E)-3beta-Hydroxychola-5,16,22-trien-24-oic Acid_RT3 3952200 11937830 56214250 11716480 15764730 75409600 3beta-Hydroxy-19-oxochol-5-en-24-oic Acid_RT3 2707816 7309919 42140580 7040497 12099380 55918100 3alpha,6beta,7beta,12alpha-Tetrahydroxy-5alpha-cholan-24-oic Acid_RT1 2462196 5898136 34220440 7423689 7700560 46050180 7-Ketodeoxycholic acid_RT2 8568197 17835960 100573700 24213070 30910610 163093200 Cluster of 6-hydroxysphingosine_RT1 13848850 1031494 Missing Value 356416 5243038 8685486 6-hydroxysphingosine_RT1 13848850 1031494 Missing Value 356416 5243038 8685486 Spiroxamine 426664 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of (20S)-3beta-Hydroxychola-5,16-dien-24-oic Acid_RT1 15750170 25599460 44434940 24993940 3004909 200036500 (20S)-3beta-Hydroxychola-5,16-dien-24-oic Acid_RT1 15750170 25599460 44434940 24993940 3004909 200036500 5beta-Chola-3,8(14),11-trien-24-oic Acid_RT1 Missing Value 5157498 17540520 9612930 829164 80723340 6alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid_RT1 15750170 20441960 26894390 15381020 2175744 119313300 Tris(2-chloropropyl) phosphate 291828700 209365300 48417820 75552720 54487650 48145070 Tributyl phosphate 11450140 10149580 8071926 8311541 7729835 8302639 Phe-Pro_RT1 9887222 3920719 78827800 10054400 Missing Value 29663790 Cluster of 3-Oxochola-1,4-dien-24-oic Acid_RT5 5491268 675108200 376075000 1786520 41150270 356727600 3-Oxochola-1,4-dien-24-oic Acid_RT5 1244239 38712440 39502260 Missing Value 14822070 107447600 3beta-Hydroxy-7-oxochol-5-en-24-oic Acid_RT6 1518201 54125840 85652440 1490355 30380600 54076480 7-Ketodeoxycholic acid_RT7 5475699 580620200 236053600 1786520 37097860 304962400 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid_RT8 1502631 19705140 60845550 1490355 26328200 17703140 Protoporphyrin_RT1 Missing Value 4180078 421769 Missing Value Missing Value 151432 1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 1244239 220216000 163351900 Missing Value 14822070 104984200 N-palmitoyl methionine_RT4 15570 34420680 24806910 Missing Value 4052413 36373360 Cluster of 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 10085200 26095370 144573100 33729240 36170330 193210100 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 10085200 26095370 144573100 33729240 36170330 193210100 15-HETE-GABA_RT2 5246010 13177090 77268060 17318020 18823390 104136900 Rimexolone_RT1 4839199 12918290 67305070 16411200 17346930 89072910 Cluster of 27-Norcholestanehexol_RT1 642190 3972744 21247310 5265826 225514 12281480 27-Norcholestanehexol_RT1 642190 3972744 21247310 5265826 225514 12281480 Latanoprost-d4_RT1 94602 1224690 6421250 1386842 Missing Value 3479492 Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 547587 2748055 14826060 3878984 225514 8801993 Pentaethylene glycol 226226600 146365800 25899220 59078250 28508520 20288440 Gamma-Glu-Leu_RT1 52873030 8126598 31814600 20670270 Missing Value 8172312 PAF C-16_RT1 12259730 10056100 28594700 2687181 849029 988478 Ile-Ile Missing Value Missing Value 3478350 Missing Value Missing Value 7626557 Cluster of 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol_RT2 23520810 17733100 11948440 15290830 13128800 12971160 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol_RT2 23520810 17733100 11948440 15290830 13128800 12971160 N-Butyl-1H-1,3-benzodiazol-2-amine_RT2 8538343 7634549 5382490 6585760 5688175 6050752 Anandamide (22:6, n-3)_RT5 14982470 10098540 6565934 8705077 7440621 6920417 4,5-Dihydrovomifoliol 11234990 10098540 6565934 8705077 7440621 6920417 Nabilone_RT2 3747465 Missing Value Missing Value Missing Value Missing Value Missing Value LysoPC(17:0) 4722163 2254502 18843980 Missing Value Missing Value 3278992 Lyso-PAF C-16 5789467 3892551 7827496 2269179 Missing Value 3169403 LysoPC(14:0) 1198469 54575 14026850 Missing Value Missing Value Missing Value Cluster of 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT3 Missing Value 11915250 10295180 Missing Value Missing Value 16967420 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT3 Missing Value 11915250 6827585 Missing Value Missing Value 16967420 3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT4 Missing Value 11013420 6827585 Missing Value Missing Value 16967420 Bufalin_RT1 Missing Value 901838 3467597 Missing Value Missing Value Missing Value Histamine Missing Value Missing Value 43061960 Missing Value 3184570 75523280 Cluster of 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid_RT4 1038497 77183690 40971470 139839 163901 23663770 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid_RT4 1038497 73679190 40971470 139839 163901 8075117 Bufalin_RT2 Missing Value 9975140 2186564 Missing Value Missing Value 16191360 3,12-Dioxochol-4-en-24-oic Acid_RT2 Missing Value 9443064 2186564 Missing Value Missing Value 602685 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT5 1038497 65285820 38784900 139839 163901 7472428 9,11-Dideoxy-9.alpha.,11.alpha.-methanoepoxyprosta-5Z,13E-dien-1-oic acid, methyl ester_RT2 1038497 75601930 40971470 139839 163901 8075117 Docosahexaenoylglycine Missing Value 1049640 Missing Value Missing Value Missing Value Missing Value 3-Acetamidophenol Missing Value 1497444 Missing Value 10550120 Missing Value 52071 Cluster of 16-hydroxy-5-hexadecenoic acid 136950 696591 4942203 Missing Value 109522000 Missing Value 16-hydroxy-5-hexadecenoic acid 136950 696591 4942203 Missing Value 109522000 Missing Value 4,12-dihydroxy-hexadecanoic acid 136950 696591 4942203 Missing Value 104352100 Missing Value 9,12-hexadecadienoic acid Missing Value Missing Value Missing Value Missing Value 5169659 Missing Value Cluster of MG(16:0/0:0/0:0)_RT1 8220314 Missing Value Missing Value Missing Value Missing Value 4780375 MG(16:0/0:0/0:0)_RT1 8220314 Missing Value Missing Value Missing Value Missing Value 4780375 Palmitoylserinol 1559338 Missing Value Missing Value Missing Value Missing Value 57640 Tyr-Pro 5885463 122297 48487130 4022164 Missing Value 40220710 BENZYLBUTYLPHTHALATE 142902500 6937100 4409595 5631303 4576806 5029367 Leu-Pro 18408700 8730797 106043500 5818136 Missing Value 144087600 LysoPC(16:0)_RT2 408340100 226565200 2859840000 51450550 122019100 236795000 Bilirubin_RT4 7801747 Missing Value Missing Value Missing Value Missing Value 8595249 Psychosine 4079274 18840450 Missing Value Missing Value Missing Value 2982194 1,7-Dimethyluric acid 22541140 3250056 Missing Value 7321333 Missing Value 6613200 Cluster of 3-Oxo-5beta-chol-7-en-24-oic Acid_RT2 16329350 55833190 87079830 7107486 8107472 423915500 3-Oxo-5beta-chol-7-en-24-oic Acid_RT2 16329350 55833190 87079830 7107486 8107472 423915500 delta2-THA_RT2 16329350 8427472 19359270 5859202 7996628 79011670 3alpha,12alpha-Dihydroxy-5beta-chol-8-en-24-oic Acid_RT3 Missing Value 47405730 67720540 1248286 110846 344903700 Paracetamol sulfate Missing Value Missing Value Missing Value 2402136 Missing Value Missing Value Lyso-PAF C-18 3558494 2721275 Missing Value 177758 Missing Value 1894541 C17 Sphinganine 7716683 9350898 Missing Value 285606 8767232 100150800 Cluster of MG(16:0/0:0/0:0)_RT4 4683874 Missing Value Missing Value Missing Value 12725120 Missing Value MG(16:0/0:0/0:0)_RT4 4683874 Missing Value Missing Value Missing Value 12725120 Missing Value Dihydroceramide_RT3 3926504 Missing Value Missing Value Missing Value 8161086 Missing Value Lenticin 23859 3160056 Missing Value Missing Value Missing Value Missing Value Echinulin 51588800 40494370 35496280 40128610 38295990 34346910 Palmitoylcarnitine 96624640 19559150 35063680 37450010 79372950 124218600 N-Acetyltyramine Missing Value 7438016 3275308 Missing Value Missing Value 4769135 Palmitoyl-EA_RT4 9628141 6265587 30970740 2169614 5421517 207171000 Stearoyl-EA 6085276 Missing Value 29232280 Missing Value 1592722 38350050 Cluster of Aspartame 11948150 1055077 62074460 4644172 Missing Value 2651124 Aspartame 11948150 1055077 62074460 4644172 Missing Value 2651124 Glu Phe 11948150 1055077 60146260 4644172 Missing Value 2651124 Bilirubin_RT3 3860124 Missing Value Missing Value Missing Value Missing Value 115055 5'-Methylthioadenosine 880980 Missing Value 1139035 4220981 Missing Value 1127349 Cluster of Methyl 12-hydroxystearate_RT2 Missing Value Missing Value Missing Value Missing Value 16265250 Missing Value Methyl 12-hydroxystearate_RT2 Missing Value Missing Value Missing Value Missing Value 16265250 Missing Value Vaccenic acid_RT3 Missing Value Missing Value Missing Value Missing Value 9394810 Missing Value 2-hydroxy-nonadecanoic acid_RT2 Missing Value Missing Value Missing Value Missing Value 6870449 Missing Value Cluster of 5-(4-Chlorophenyl)-2-furaldehyde_RT2 164112000 150603600 103279500 156654000 126595700 105809300 5-(4-Chlorophenyl)-2-furaldehyde_RT2 164112000 150603600 103279500 156654000 126595700 105809300 Methyl 4-chloro-1H-indole-3-acetate_RT2 38436010 33564030 23951150 35363900 28207340 23308310 Sphinganine_RT1 21709720 24657560 5495931 3320661 35219480 143100300 Oleoyl Ethanolamide 4422468 Missing Value 8296925 Missing Value Missing Value 85857230 Erucamide_RT3 191026100 Missing Value Missing Value Missing Value Missing Value 83760530 LysoPC(15:0) 76455 Missing Value 6331186 Missing Value Missing Value Missing Value Cluster of 2-amino-hexadecanoic acid_RT1 5908169 12680560 Missing Value Missing Value 1335200 8396154 2-amino-hexadecanoic acid_RT1 5908169 12680560 Missing Value Missing Value 1335200 8396154 Palmitoleamide_RT1 1622797 Missing Value Missing Value Missing Value Missing Value 1904642 L-Methionine_RT1 43523310 72471300 258091500 64580870 8385918 80355030 N-Acetylhistidine 1762366 4329853 82441670 879578 Missing Value 2018975 PE(16:0/0:0)_RT1 Missing Value Missing Value 31862450 Missing Value Missing Value Missing Value Hexamethylcyclotrisiloxane_RT2 434879200 390049500 139664300 329806400 220661800 Missing Value Oleoyl-L-carnitine 75116740 7545200 13886440 13148100 71233220 65022350 N-Acetyl-L-methionine 32375 706537 6231805 225454 Missing Value 506223 Bilirubin_RT2 Missing Value 1025222 7564262 Missing Value Missing Value Missing Value Phytosphingosine_RT1 24214690 17552060 121779 18009860 6207698 21272170 PE(18:0/0:0)_RT2 37848300 6123197 20985070 2215637 14987600 7147130 PE(16:0/0:0)_RT2 9522368 27974210 437899600 878650 13820640 19016540 Cer(d18:1/16:0) Missing Value Missing Value Missing Value Missing Value Missing Value 24790220 3-Hydroxyhexadecanoylcarnitine_RT2 17068670 Missing Value 252949 1432662 10623180 23835690 Cluster of 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT2 3922329 3701136 4394703 530041 106334 12056720 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT2 2813219 3147981 4394703 530041 106334 12056720 Metagenin_RT3 794496 1788740 4394703 Missing Value Missing Value 12056720 Ferulic acid ethyl ester 3127833 1912397 Missing Value 530041 106334 Missing Value Monoethyl phthalate_RT2 2018725 1359241 Missing Value 530041 106334 Missing Value Glycocholic acid_RT3 Missing Value Missing Value 22771640 Missing Value Missing Value Missing Value (3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2602613 Pentamethylene bisacetamide 7678566 291549 42486980 4161636 2391901 74040060 Diethyltoluamide_RT1 4710439 4374388 2800780 3785012 3128455 Missing Value Cluster of Oxyresveratrol 81332750 112374700 177674200 40467310 13481760 105082400 Oxyresveratrol 81332750 112374700 177674200 40467310 13481760 105082400 Xanthine 77082910 112374700 177674200 40467310 13481760 105082400 Asn Glu 4249850 Missing Value Missing Value Missing Value Missing Value Missing Value 5-[(4-Ethoxyphenoxy)methyl]-2-furoic acid 79554510 112374700 177674200 40467310 13481760 105082400 1-[(3-Fluorophenyl)sulfonyl]piperazine 2471619 Missing Value Missing Value Missing Value Missing Value Missing Value Aconitic acid 1778233 Missing Value Missing Value Missing Value Missing Value Missing Value Phe-Pro_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 18996290 Cluster of Salicylaldehyde 10277750 15774670 13342520 8147888 57907 24866280 Salicylaldehyde 6746932 9938616 8979148 5536650 57907 15702680 3-Coumaric acid_RT1 3530815 5836063 4363379 2611240 Missing Value 9163581 2-Hydroxycinnamic acid_RT1 10277750 15774670 13342520 8147888 57907 24866280 Gamma-Glu-Leu_RT2 53110300 10504890 80075400 23743230 90417 7825211 Cluster of Netilmicin 30221740 46180060 27233260 30639750 28359260 24651120 Netilmicin 30221740 46180060 27233260 30639750 28359260 24651120 PC(16:1(9E)/0:0)_RT1 14666370 21840160 12710330 14942710 13869850 11183570 Cluster of Tris(2-butoxyethyl) phosphate 20575760 21129080 23191880 15221900 17158240 17540310 Tris(2-butoxyethyl) phosphate 17623700 18125710 15164030 14188470 16107880 16583070 Glu Lys Tyr Leu Gly 2952063 3003372 8027831 1033421 1050361 957222 Urobilin_RT2 Missing Value Missing Value 7861664 Missing Value Missing Value Missing Value Vibsanin B 20575760 21129080 15330200 15221900 17158240 17540310 PA(17:2(9Z,12Z)/0:0) 2952063 3003372 166171 1033421 1050361 957222 Cluster of (S)-Argpyrimidine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 15332220 (S)-Argpyrimidine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 15332220 Arginyl-Proline_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 10194250 N-Methylschinifoline Missing Value Missing Value Missing Value Missing Value Missing Value 5137970 Myristoyl-EA 4382060 Missing Value Missing Value Missing Value 3610308 59184 Cluster of Gamma Glutamylglutamic acid_RT1 9339755 Missing Value 32453140 Missing Value Missing Value Missing Value Gamma Glutamylglutamic acid_RT1 4800325 Missing Value 32453140 Missing Value Missing Value Missing Value N-Benzyl-10H-phenothiazine-10-carboxamide 4539437 Missing Value Missing Value Missing Value Missing Value Missing Value CAY10648 6132112 Missing Value 32453140 Missing Value Missing Value Missing Value Tosyl-L-lysyl-chloromethane 1331789 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of N-Alpha-acetyllysine_RT1 32139320 42386990 75297570 56384860 6172520 79059750 N-Alpha-acetyllysine_RT1 6083499 30183180 68318670 6950709 Missing Value 22731920 N-(2,6-Dimethylphenyl)methanesulfonamide 15168760 11274220 6978904 38500460 2154218 24522380 L-Serine 14362590 10941680 6978904 5432028 2154218 22794900 (10-Methyl-10H-phenothiazin-2-yl)acetic acid 3419546 Missing Value Missing Value Missing Value Missing Value Missing Value Spiro[furan-3(2H),2'-[2H]indene]-5-acetic acid, 1',3',4,5-tetrahydro-1',4'-dihydroxy-1'-(methoxycarbonyl)-2-methyl-3'-oxo-, methyl ester 1673799 332536 Missing Value 33068420 Missing Value 10539190 4-Propylbenzenesulfonamide 806179 332536 Missing Value 33068420 Missing Value 1727495 Methyl 2-amino-5-propyl-3-thiophenecarboxylate 15168760 10941680 6978904 5432028 2154218 24522380 Mesoxalonitrile, [p-(trifluoromethoxy)phenyl]hydrazone 22395610 41457380 75297570 45451170 2154218 45526790 3-(2-Fluorophenoxy)-7-hydroxy-4H-chromen-4-one 16312130 10941680 6978904 5432028 2154218 22794900 3-Methyladenine 15832590 10941680 6978904 5432028 2154218 22794900 Ceranib-2 8937513 929585 Missing Value 10933680 4018302 31805410 2-[(2-Oxo-2-phenylethyl)sulfanyl]benzoic acid 1949534 Missing Value Missing Value Missing Value Missing Value Missing Value N-Isobutyl-3-methylbutanamide 224380200 164430500 11032450 25964590 14188840 12303120 Cluster of Isohydroxycholic acid_RT4 9729681 Missing Value Missing Value Missing Value Missing Value Missing Value Isohydroxycholic acid_RT4 9729681 Missing Value Missing Value Missing Value Missing Value Missing Value Deoxycholic acid_RT4 8917654 Missing Value Missing Value Missing Value Missing Value Missing Value 3,5-Di-tert-butyl-2-hydroxybenzaldehyde 147429300 23132070 11364220 14892270 12298380 12693290 Taurocholic acid Missing Value Missing Value 27774150 Missing Value Missing Value Missing Value N-Acetylcadaverine_RT1 10111500 44320100 1837135000 6596521 42653840 250154700 Pentapropylene glycol 11218910 6004709 4028196 6480561 5318341 4672230 Trp-Pro 813836 3510829 20396880 984255 Missing Value Missing Value Erucamide_RT2 Missing Value 102697600 105189800 45203080 96494130 Missing Value LysoPC(18:1(9Z)) 1130257 1206806 38856250 42032 Missing Value Missing Value Methyl linoleate Missing Value Missing Value Missing Value Missing Value 11006910 28856150 Lewis X trisaccharide_RT3 Missing Value Missing Value Missing Value Missing Value 5301853 Missing Value Glycocholic acid_RT1 Missing Value 365520 18115150 79680 Missing Value 7437991 PE(14:0/0:0) 195633 472265 9219045 Missing Value Missing Value Missing Value Pantothenic Acid_RT1 14406130 39484310 174047300 18439980 14192230 64078120 Cluster of L-Hexanoylcarnitine 203644 Missing Value Missing Value 77311 Missing Value 16599600 L-Hexanoylcarnitine Missing Value Missing Value Missing Value Missing Value Missing Value 13886050 10a-{(E)-2-[4-(Dimethylamino)phenyl]ethenyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one 203644 Missing Value Missing Value 77311 Missing Value 16599600 3-Hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid 203644 Missing Value Missing Value 77311 Missing Value 2713539 Lewis A trisaccharide_RT4 Missing Value Missing Value Missing Value Missing Value 31832170 Missing Value Cluster of 4-Formyl-2-hydroxybenzoic acid_RT1 Missing Value 269576600 105903000 Missing Value Missing Value Missing Value 4-Formyl-2-hydroxybenzoic acid_RT1 Missing Value 269576600 105903000 Missing Value Missing Value Missing Value Phthalic anhydride_RT1 Missing Value 268580400 105903000 Missing Value Missing Value Missing Value Cluster of PyroGlu-Pro_RT3 708653 Missing Value 3232210 254522 Missing Value 227206400 PyroGlu-Pro_RT3 708653 Missing Value 3232210 254522 Missing Value 24666930 4-Hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid 708653 Missing Value 3232210 254522 Missing Value 227206400 20-trifluoro-LTB4 Missing Value Missing Value Missing Value Missing Value Missing Value 202539200 Ecdysone Missing Value 1742184 3391294 Missing Value Missing Value 5350384 cis-12-Octadecenoic Acid methyl ester_RT2 26720680 Missing Value Missing Value Missing Value 310681400 137064100 2-Amino-2-ethylbutanoic acid_RT1 98014020 183318600 358810300 Missing Value 36755340 216040700 N,N'-Diacetylcystine Missing Value Missing Value 14584650 Missing Value Missing Value Missing Value R-Palmitoyl-(2-methyl) ethanolamide 2130601 12171990 Missing Value Missing Value 26419380 2837178 Dodecanoylcarnitine 32793450 Missing Value Missing Value 2356807 Missing Value 59318740 Bilirubin_RT1 Missing Value 109063 8195342 Missing Value Missing Value Missing Value PyroGlu-Val 4658604 Missing Value Missing Value 4099780 5081515 Missing Value PS(18:0/0:0) Missing Value Missing Value Missing Value Missing Value Missing Value 38343400 LysoPC(18:0)_RT2 308607600 115584000 660991900 38145210 90419700 93799270 Methyl hexadec-9-enoate_RT2 Missing Value Missing Value Missing Value Missing Value 14710250 1641726 Octanoylcarnitine 257949 Missing Value Missing Value Missing Value Missing Value 17802060 Cluster of Arg Ser Ser 1959855 3847612 477652 1496655 442987 101552 Arg Ser Ser 1959855 3847612 477652 1496655 442987 101552 1-(4-Fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazino]butan-1-ol 1959855 1400423 477652 1496655 442987 101552 Tyr Leu Tyr Missing Value Missing Value Missing Value Missing Value Missing Value 13732220 5-L-Glutamyl-L-alanine_RT1 11901330 54240 1598150 Missing Value Missing Value Missing Value Stearoylcarnitine 37743180 22957000 10888240 7646151 7582747 31386140 N-Acetyl-D-tryptophan Missing Value 1593218 1714365 1569377 Missing Value 2213939 Palmitoylglycine 104024 Missing Value Missing Value Missing Value Missing Value 2746878 3-Cyclohexyl-1,1-dimethylurea 303732700 245632800 15929350 156919800 19318440 19170300 Melibiose_RT1 6879348 1812380 9559095 7964243 Missing Value 9616921 PE(18:0/0:0)_RT1 1602036 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Amino-2-ethylbutanoic acid_RT2 393994800 627445400 939547000 360976500 97282820 571181300 Val-Pro 548977 Missing Value 57841810 Missing Value Missing Value 13944880 N1,N12-Diacetylspermine Missing Value 3151086 Missing Value Missing Value Missing Value 8128847 Thymine_RT1 3721012 17093430 58520270 590219 Missing Value 14090020 Hexamethylcyclotrisiloxane_RT3 68139480 66357770 36845080 55812410 37662170 41195570 Glycodeoxycholic acid_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 16255500 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT3 217776 Missing Value Missing Value Missing Value Missing Value 3663323 Cluster of Tri(propylene glycol) butyl ether 10619080 6929016 2999668 5656251 3812708 3702843 Tri(propylene glycol) butyl ether 5626532 4813715 2781418 4107309 3099217 3266864 Secalciferol_RT2 4992549 2115299 218249 1548944 713492 435979 3 beta-Hydroxy-5-cholestenoate_RT2 8243470 4813715 2781418 4107309 3099217 3266864 DHCEO_RT2 2616940 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of Homoanserine_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 72573860 Homoanserine_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 72573860 Prolyl-Arginine_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 35745680 D-erythro-Sphingosine C-20 3194337 130825 Missing Value Missing Value 1070625 2180604 LysoPC(P-16:0) 1633385 2013441 5301195 207671 Missing Value 2875204 2-(Hydroxymethyl)-3-methoxy-2H-furan-5-one 139540100 103497300 27246090 75681240 40348670 23406430 Cluster of 4-(Glutamylamino) butanoate 92443240 Missing Value Missing Value Missing Value Missing Value 1236194 4-(Glutamylamino) butanoate 92443240 Missing Value Missing Value Missing Value Missing Value 1236194 KINETIN 1703048 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of L-Glutamine_RT2 50414690 82329950 171338600 23269370 12792120 279180300 L-Glutamine_RT2 31197280 20711870 20877650 1730029 Missing Value 327684 Asn Gly Thr_RT2 3588781 31854930 Missing Value Missing Value Missing Value 2769339 Asn Thr Gly_RT2 34786090 20770170 20877650 1730029 Missing Value 327684 Argininosuccinic acid_RT2 15474420 29821420 67072840 20163030 8237172 70947000 N-Acetylhistamine Missing Value Missing Value 83387980 Missing Value 4221931 198462700 1H- Pyrazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-[[2-[[(1,1-dimethylethyl)amino] thioxomethyl]hydrazinylidene]methyl]-, methyl ester 32713150 20711870 104265500 1730029 4221931 199139800 Hydroxyprolyl-Asparagine 11885630 29763130 67072840 20163030 8237172 70947000 Ser Ala Asn_RT2 3588781 58297 Missing Value Missing Value Missing Value Missing Value (5-Nitro-6-o-cumenylsulfonyl-8-quinolyl)amine 14112740 29763130 67072840 21539320 8570201 77270610 4-Hydroxy-3-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl .beta.-D-glucopyranoside 1515866 Missing Value Missing Value Missing Value Missing Value 349642 4-Bromo-3-ethoxy-5-methylisoxazole 251763800 Missing Value 42393640 119095200 81439800 32252580 2-Hydroxy-3-methyl-6-(methylamino)-5-nitroso-4(3H)-pyrimidinone Missing Value 293847200 Missing Value 246381000 Missing Value 276043200 Di-n-octyl phthalate_RT1 Missing Value Missing Value 757287900 Missing Value Missing Value 865283800 Cluster of 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2 1691699 271419 Missing Value Missing Value Missing Value Missing Value 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2 1691699 271419 Missing Value Missing Value Missing Value Missing Value (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol_RT2 1056124 233225 Missing Value Missing Value Missing Value Missing Value Agigenin_RT2 635574 38194 Missing Value Missing Value Missing Value Missing Value cis-9,10-Epoxystearic acid_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 29104150 Cluster of Methylisoeugenol 13011770 6807016 1318430 5020274 1991634 2100081 Methylisoeugenol 13011770 6807016 1318430 5020274 1991634 2100081 2,6-Dimethoxy-4-propylphenol 5826504 3145973 447180 2117527 621283 807949 FENBUTYRAMIDE 7185267 3661043 871251 2902750 1370352 1292133 Cluster of .delta.17-U-46619 3865264 1650638 24364010 41663 Missing Value 51989850 .delta.17-U-46619 3865264 1650638 24364010 41663 Missing Value 51989850 [8]-Paradyl acetate 1148639 346130 Missing Value Missing Value Missing Value Missing Value Uric acid 121584200 11347970 Missing Value 14712080 Missing Value Missing Value Acetylcholine 101586 154563800 145803500 46212970 29337170 95356240 PE(18:1(9Z)/0:0) 285067 Missing Value 9574189 Missing Value Missing Value Missing Value Cluster of S-Methyl-3-thioacetaminophen 322377500 330930100 100052100 280746100 210476200 134621400 S-Methyl-3-thioacetaminophen Missing Value 1908435 Missing Value 19862620 Missing Value Missing Value N,N-Diethyltryptamine 2857649 2028730 696363 1806303 1321291 1195996 Preechinulin Missing Value 6907292 Missing Value 19862620 Missing Value Missing Value IM-54 319504200 287588600 95297000 259077200 209154900 133425400 Dimoxystrobin 2857649 7027584 696363 1806303 1321291 1195996 Ile His Gly 15829 44403290 4058732 Missing Value Missing Value Missing Value (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 15829 39404410 4058732 Missing Value Missing Value Missing Value Dibutyl adipate_RT5 446911800 428862900 407364700 471452600 445864900 394340100 Cluster of 2-(3-Hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid 9804426 7319918 4793525 7761796 6747110 7750597 2-(3-Hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid 9804426 7319918 4793525 7761796 6747110 7750597 N-Isobutyl-2,4,8-decatrienamide 8899217 7319918 4793525 7761796 6747110 6390339 Metipranolol 905208 Missing Value Missing Value Missing Value Missing Value 1360261 3-ketosphinganine_RT3 Missing Value 136892100 Missing Value 22992 17977890 15080520 Debrisoquin 6115209 1682622 251674 1366519 2198169 359258 Dibutyl adipate_RT3 2217333000 Missing Value Missing Value 2346134000 Missing Value Missing Value Cluster of Tranylcypromine_RT2 6614725 81664460 62750120 7217892 8684666 61706430 Tranylcypromine_RT2 5520739 3970442 616140 2776820 1381292 982902 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT6 1093986 77694010 62133990 4441075 7303373 60723550 7-Ketodeoxycholic acid_RT5 6614725 81664460 62750120 7217892 8684666 61706430 2-Hydroxybenzene-1-carbothioamide_RT1 1881762000 1808667000 1616016000 1780413000 1711480000 1634101000 Dibutyl adipate_RT2 Missing Value 2083160000 1837619000 Missing Value 2127425000 1812683000 Cluster of Enzastaurin 111290800 99640190 59892420 90129680 68024810 61479410 Enzastaurin 111290800 99640190 59892420 90129680 68024810 61479410 Thr Glu Arg Glu 20953780 13810870 Missing Value 11715670 2307453 59043 N-Arachidonoyl-3-hydroxy-.gamma.-aminobutyric acid 2019935 Missing Value Missing Value Missing Value Missing Value Missing Value Acetyl-DL-Leucine 377562 1820129 1043336 1425529 Missing Value 526134 N-Acetylornithine 19410850 7738174 25994660 4825038 3887161 55555810 Cluster of 18:1(13E)_RT1 177979500 152626500 62836 62017100 11816500 23153110 18:1(13E)_RT1 46607220 38688520 Missing Value 19813680 Missing Value Missing Value Oleic Acid_RT1 86777080 56781410 62836 24780590 3053758 5694818 Ranitidine_RT3 Missing Value 6017308 Missing Value Missing Value Missing Value Missing Value Zopiclone 91202290 53417200 Missing Value 34266720 8762738 Missing Value Bisbynin Missing Value 3887647 Missing Value Missing Value Missing Value Missing Value 2-[(4-Hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid_RT2 Missing Value 36072090 Missing Value 2969804 Missing Value 17458300 S-(2,3,4-Trihydroxybutyl)mercapturic acid Missing Value 3549207 Missing Value Missing Value Missing Value Missing Value IU1 Missing Value 2039038 Missing Value Missing Value Missing Value Missing Value Decamethylcyclopentasiloxane 91202290 49868020 Missing Value 34266720 8762738 Missing Value 11E-Hexadecenyl acetate_RT1 46607220 36649480 Missing Value 19813680 Missing Value Missing Value Ajocysteine 40169830 20131950 62836 4966911 3053758 5694818 2-Amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile 131372200 69999920 62836 39233630 11816500 5694818 3,7,8,15-Scirpenetetrol Missing Value 14806780 Missing Value Missing Value Missing Value Missing Value Parecoxib 91202290 55885320 Missing Value 34266720 8762738 Missing Value (25S)-7-Dafachronic acid Missing Value Missing Value 63272 Missing Value Missing Value 6706378 Cluster of 2-(4-Isopropylphenyl)-1,3-benzoxazol-5-amine 8620569 9918819 3428444 6748303 8476154 5723219 2-(4-Isopropylphenyl)-1,3-benzoxazol-5-amine 8620569 9918819 3428444 6748303 8476154 5723219 4-(Piperazin-1-ylsulfonyl)morpholine Missing Value 4051492 Missing Value Missing Value Missing Value 2280429 Cluster of MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_RT4 Missing Value 67636200 Missing Value Missing Value 126528100 24543900 MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_RT4 Missing Value 67636200 Missing Value Missing Value 126528100 24543900 (23E)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrovitamin D3 / (23E)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrocholecalciferol_RT2 Missing Value 3584492 Missing Value Missing Value 5631656 Missing Value 3alpha,7alpha-Dihydroxy-12-oxo-5alpha-cholestan-26-oic acid_RT4 Missing Value 64051740 Missing Value Missing Value 120896500 24543900 Glycyl-L-norleucine Missing Value Missing Value 7443122 Missing Value Missing Value 465390 Riboflavin 98453 5106358 16283410 961774 Missing Value 46536710 Cholesterol_RT1 19509240 Missing Value Missing Value Missing Value Missing Value 33263790 Cluster of Citric acid 21648430 Missing Value Missing Value Missing Value Missing Value Missing Value Citric acid 16943420 Missing Value Missing Value Missing Value Missing Value Missing Value 1-(3,5-Dichloro-2-pyridinyl)piperazine 13781430 Missing Value Missing Value Missing Value Missing Value Missing Value 5-Chloro-2-(2-chloroethyl)-1H-benzimidazole 7318994 Missing Value Missing Value Missing Value Missing Value Missing Value 3-Oxoglutaric acid_RT1 9076405 Missing Value Missing Value Missing Value Missing Value Missing Value Mucic acid 5253030 Missing Value Missing Value Missing Value Missing Value Missing Value Chrycolide 4705022 Missing Value Missing Value Missing Value Missing Value Missing Value Cytarabine 718236 133166 Missing Value 93979 Missing Value 2159288 3-Hydroxyoleylcarnitine_RT2 15741800 242977 3970459 1636625 35646450 35235110 Luffariellolide Missing Value 30391 Missing Value Missing Value Missing Value 5705269 Cluster of Ile Asn Phe 44786520 45575600 66138540 46496720 34617350 33049220 Ile Asn Phe 1556251 1361946 101477 1151304 31542 4254164 Gln-Leu-Lys 43230270 44213660 66037100 45345400 34585780 28795040 Gln Leu Lys 43230270 44213660 34553280 45345400 34585780 28795040 Asn Phe Leu 1556251 1361946 31585300 1151304 31542 4254164 Cluster of Methoxamine 6246615 3447125 Missing Value 1938827 103612 185401 Methoxamine 6246615 3447125 Missing Value 1938827 103612 185401 3-Phenylpropanal_RT1 4139271 2290901 Missing Value 1466839 103612 185401 Butylparaben 2107343 1156223 Missing Value 471988 Missing Value Missing Value Choline 139476700 61662810 185856000 58612680 77872760 196039300 Cluster of 17,18-DiHETE_RT1 116760300 55422450 Missing Value 40686 Missing Value Missing Value 17,18-DiHETE_RT1 116760300 55422450 Missing Value 40686 Missing Value Missing Value 8-oxo-5E,9Z,11Z,14Z-eicosatetraenoic acid_RT1 1187411 Missing Value Missing Value Missing Value Missing Value Missing Value Ranitidine_RT2 Missing Value 7481902 Missing Value Missing Value Missing Value Missing Value LysoPC(16:0)_RT1 9518626 15104280 136112700 3554327 336167 2730257 Adipic acid diisononyl ester_RT1 244964400 177137700 65568 133712800 40490510 34064980 Oleamide_RT2 6958199 6331506 2100063 3438268 5199105 5870271 Desmethylranitidine Missing Value 4436513 Missing Value Missing Value Missing Value Missing Value 1-Monopalmitin_RT2 5950047 391630 2974013 Missing Value 1400923 5183652 3-Hydroxyhexadecanoylcarnitine_RT1 2395470 Missing Value Missing Value 112392 234661 Missing Value Urobilin_RT1 Missing Value 579826500 1299876000 Missing Value Missing Value 97371200 Monoelaidin Missing Value Missing Value Missing Value Missing Value 3252598 Missing Value 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid Missing Value Missing Value Missing Value 2028102 Missing Value Missing Value 5-Amino-2,4-dichlorophenol_RT1 487945900 648250400 363117500 476814500 81082910 80406490 2-Oxiraneoctanoic acid, .eta.-hydroxy-3-octyl-_RT2 4451732 3908053 55073960 Missing Value 10066590 2861301 4-Fluoro-DL-tryptophan 8157556 5958441 6114148 7260391 10485470 8835728 Acetyl-L-tyrosine 1199177 1128209 870556 1260956 Missing Value 1936040 Cluster of Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester Missing Value 2925990 Missing Value Missing Value Missing Value Missing Value Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester Missing Value 2925990 Missing Value Missing Value Missing Value Missing Value Asn Val Lys Lys Missing Value 979679 Missing Value Missing Value Missing Value Missing Value 5-Hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid, 1,5-lactone 25675490 1817286 Missing Value Missing Value Missing Value Missing Value cis-11-Methyl-2-dodecenoic acid_RT2 3766312 6002178 Missing Value 10004150 13743770 14407760 Cluster of Taurallocholic acid_RT1 Missing Value 11785850 Missing Value Missing Value 439069 Missing Value Taurallocholic acid_RT1 Missing Value 11785850 Missing Value Missing Value 439069 Missing Value IC202B_RT1 Missing Value 6270845 Missing Value Missing Value 329635 Missing Value Cavipetin E isomer 2 Missing Value 5515002 Missing Value Missing Value 109434 Missing Value Oxybenzone 4041775 3488746 1213315 2692592 1746028 1739266 Cluster of Adenine 35134470 7258462 232746 7295391 Missing Value 6983809 Adenine 33506260 7258462 232746 7295391 Missing Value 6983809 2-(4-Methoxyphenyl)thiazolidine 35134470 7258462 232746 7295391 Missing Value 6983809 Cluster of Phe Ser Gly Thr Trp 4865715 490295 Missing Value 255899 56746 Missing Value Phe Ser Gly Thr Trp 4865715 490295 Missing Value 255899 56746 Missing Value Chlorin E6 3348754 Missing Value Missing Value Missing Value Missing Value Missing Value Pyridaben 1516963 490295 Missing Value 255899 56746 Missing Value Di(2,6-dimethyl-4-heptyl) phthalate_RT3 Missing Value 210830600 12985950 10365850 Missing Value 9093223 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT1 Missing Value Missing Value 5772925 Missing Value Missing Value Missing Value 3b-Hydroxy-5-cholenoic acid_RT4 Missing Value Missing Value 136263500 Missing Value 40123500 156978700 8-HETrE_RT1 344815 13608730 Missing Value Missing Value Missing Value Missing Value alpha-hydroxysalmeterol 38286650 48434140 33193740 37581330 32799430 27448640 Cluster of (4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)methanol_RT2 2896446 5011523 Missing Value 8482168 12544880 7821526 (4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)methanol_RT2 784755 1301545 Missing Value 1878917 2971239 2830175 Oleoyl glycine_RT2 1230479 2808225 Missing Value 5134339 7858109 2830175 Pregabalin 562981 634616 Missing Value 867973 1249302 1216830 Methyl 2-octenoate_RT2 1102986 1568681 Missing Value 2479853 3437464 3774525 8,11-Tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, (8Z,11Z)-_RT3 2896446 5011523 Missing Value 8482168 12544880 7821526 (1R,4aS,5R,8aS)-5-(5-Hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid_RT3 1793460 3442839 Missing Value 6002310 9107411 4047006 Cluster of Glycoursodeoxycholic acid_RT1 384800500 57977170 62153 30652670 205643100 Missing Value Glycoursodeoxycholic acid_RT1 102295700 57977170 62153 30652670 Missing Value Missing Value Simvastatin 4'-methyl ether 346075000 39108340 62153 22021090 205643100 Missing Value 5-trans Latanoprost 63570210 39108340 62153 22021090 Missing Value Missing Value S-Propyl 1-propanesulfinothioate_RT2 282504900 Missing Value Missing Value Missing Value 205643100 Missing Value Adipic acid diisononyl ester_RT2 43220780 Missing Value Missing Value 22877920 6912428 1667729 Cluster of 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine_RT2 13134210 1221397 5304176 Missing Value 368781 1945561 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine_RT2 13134210 1221397 5304176 Missing Value 368781 1945561 UK-121,265 1360516 Missing Value Missing Value Missing Value Missing Value Missing Value 8-Methyldihydrochelerythrine 11773700 1221397 5304176 Missing Value 368781 1945561 Cluster of LysoPC(18:2(9Z,12Z)) 21707880 40358640 21279660 21506610 22170040 18704740 LysoPC(18:2(9Z,12Z)) 21707880 40358640 21279660 21506610 22170040 18704740 24,25-Diacetylvulgaroside 10879900 20947570 11209550 10653150 11336270 9778700 PC(9:0/9:0) 10827990 19411080 10070120 10853460 10833790 8926039 Cluster of (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norvitamin D3 / (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norcholecalciferol Missing Value 94155140 Missing Value Missing Value 28116160 30143400 (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norvitamin D3 / (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norcholecalciferol Missing Value 94155140 Missing Value Missing Value 28116160 30143400 25,26-epoxy-1alpha-hydroxy-23,23,24,24-tetradehydro-19-norvitamin D3 / 25,26-epoxy-1alpha-hydroxy-23,23,24,24-tetradehydro-19-norcholecalciferol Missing Value 6769690 Missing Value Missing Value 128942 226824 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorcholecalciferol_RT2 Missing Value 87385450 Missing Value Missing Value 27987200 29916590 Cluster of PA(22:1(11Z)/0:0) 4485650 Missing Value Missing Value Missing Value Missing Value 1231867 PA(22:1(11Z)/0:0) 4485650 Missing Value Missing Value Missing Value Missing Value 1231867 11-(3-acetoxy-1-propynyl)-1alpha,25-dihydroxy-9,11-didehydrovitamin D3 / 11-(3-acetoxy-1-propynyl)-1alpha,25-dihydroxy-9,11-didehydrocholecalciferol 1211452 Missing Value Missing Value Missing Value Missing Value Missing Value Glu-Tyr 2350429 Missing Value Missing Value 122922 Missing Value Missing Value 3-ketosphingosine_RT2 2264503 1641061 Missing Value Missing Value 2978003 5002985 Metaxalone 152036100 134605200 60479950 107113000 70201270 67767480 Di(2-nonyl) phthalate_RT5 47896640 Missing Value 62271 25585210 11796380 11157450 Dibutyl adipate_RT6 72081430 65903530 25518160 60864320 38959160 32556560 3.beta.,5.beta.-Tetrahydrocortisone 839516 397454 Missing Value 1992277 Missing Value 20554360 beta-Carotinal 1285174 Missing Value Missing Value Missing Value Missing Value Missing Value rac-(1R,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid Missing Value 4040768 Missing Value Missing Value Missing Value Missing Value PE(15:0/0:0)_RT1 Missing Value 6505663 4938710 Missing Value 241414 3735298 Cluster of 3-keto-Digoxigenin Missing Value Missing Value Missing Value Missing Value Missing Value 1057981000 3-keto-Digoxigenin Missing Value Missing Value Missing Value Missing Value Missing Value 13812870 bipindogenin_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1054259000 Strophanthidol_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1057981000 N-(1H-Benzimidazol-2-ylmethyl)-4-methylbenzenesulfonamide Missing Value 1993137 Missing Value Missing Value Missing Value Missing Value Cluster of 5-Hydroxytryptophol glucuronide Missing Value 3121613 2835257 Missing Value Missing Value Missing Value 5-Hydroxytryptophol glucuronide Missing Value 3121613 2835257 Missing Value Missing Value Missing Value 6-Hydroxygliclazide Missing Value 3121613 Missing Value Missing Value Missing Value Missing Value Nicotine glucuronide_RT1 Missing Value Missing Value 2835257 Missing Value Missing Value Missing Value Ranitidine_RT5 Missing Value 234750400 Missing Value Missing Value Missing Value Missing Value Abscisic alcohol 4850683 3980747 2820041 3739623 3273068 3366412 Glu Val_RT1 6408213 Missing Value 91409710 1292300 Missing Value Missing Value Cluster of Derricin Missing Value 18440550 97317750 Missing Value Missing Value 10058780 Derricin Missing Value 18440550 97317750 Missing Value Missing Value 10058780 N-(tert-Butoxycarbonyl)tryptophan Missing Value 15852 2014332 Missing Value Missing Value Missing Value 3b-Hydroxy-5-cholenoic acid_RT5 81150780 10079300 125076700 Missing Value Missing Value 316832500 (2S)-2-Hydroxy-2-phenylpropanoic acid 1912683 3762795 10591260 Missing Value Missing Value 6418860 ponasterone A_RT1 Missing Value Missing Value 2635156 Missing Value Missing Value Missing Value 3-Hydroxyoleylcarnitine_RT1 2688970 875719 767809 Missing Value 307422 3306356 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose_RT3 3949225 Missing Value Missing Value Missing Value Missing Value 667149 Estradiol 4190656 2846132 862000 2058213 1214458 1218761 Hexamethylcyclotrisiloxane_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 168021400 Quinine di-N-oxide Missing Value 1910049 Missing Value Missing Value Missing Value Missing Value 8S-HETrE_RT2 Missing Value 2353998 Missing Value Missing Value Missing Value Missing Value (.+/-.)12,13-DiHOME_RT1 2793336 1186568 Missing Value Missing Value Missing Value Missing Value Glu Met 115985200 13230550 4364615 543708 Missing Value 34940200 7-Methyluric acid 117576700 Missing Value Missing Value Missing Value Missing Value 2554193 4,7-Dimethyl-1,3-benzothiazol-2-ylamine 10778590 7261738 4525518 7262233 5474569 5714974 Val-Ser-OH 90423870 1932160 Missing Value Missing Value Missing Value 48763200 Cluster of Asn Thr Thr 7675026 Missing Value Missing Value Missing Value 2936446 Missing Value Asn Thr Thr 7675026 Missing Value Missing Value Missing Value 2936446 Missing Value Pro Phe Ala 2695973 Missing Value Missing Value Missing Value 569402 Missing Value 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT1 4979049 Missing Value Missing Value Missing Value 2367045 Missing Value PE(19:1(9Z)/0:0) Missing Value Missing Value 13896330 Missing Value Missing Value Missing Value o-Tyrosine_RT2 Missing Value 2699889 14535290 Missing Value Missing Value 900383 PE(15:0/0:0)_RT2 Missing Value 2821800 Missing Value Missing Value Missing Value Missing Value Leukotriene E4 methyl ester 258899 1442199 667415 1147285 Missing Value 4738320 Prosulfocarb_RT1 Missing Value 77861 3715501 Missing Value Missing Value 12429370 Dolasetron Missing Value 3046889 Missing Value Missing Value Missing Value Missing Value N-(4-Piperidinyl)cyclohexanecarboxamide 7330970 6353727 4409033 5702776 4830418 4760879 Trp Gln Ala Missing Value 44895920 Missing Value Missing Value Missing Value Missing Value N-(Cyclopropylmethyl)-1-(5-fluoropentyl)-1H-indole-3-carboxamide Missing Value 2799083 Missing Value Missing Value Missing Value 19549510 3'-Sialyllactose Missing Value Missing Value Missing Value 37783320 95996090 Missing Value Cluster of N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide 48253560 41847570 35896240 49633300 868708800 27419190 N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide 48253560 41847570 35896240 49633300 38252150 27419190 2-Hydroxy-4-(octyloxyl)benzophenone 27401940 24048510 20930920 28491460 22184120 15812010 Hydroquinine 27401940 24048510 20930920 28491460 852640800 15812010 DL-.beta.-Homoleucine Missing Value Missing Value 2504839 40997 Missing Value Missing Value Isoamyl cinnamate 2162985 1578181 366682 1067062 424107 554732 Nicotine glucuronide_RT2 Missing Value 2519560 6305857 Missing Value Missing Value 1108974 Cluster of Spermine dialdehyde 14458 Missing Value 383992 Missing Value Missing Value 25183650 Spermine dialdehyde Missing Value Missing Value 383992 Missing Value Missing Value 16383400 4'-hydroxymephenytoin 14458 Missing Value Missing Value Missing Value Missing Value 8800254 2-Amino-N-(2-furylmethyl)benzamide 14458 Missing Value 383992 Missing Value Missing Value 25183650 Cluster of Thymine_RT2 2622428 1498201 Missing Value Missing Value Missing Value 19639690 Thymine_RT2 701958 1498201 Missing Value Missing Value Missing Value 19639690 5-(3,4-Dichloroanilino)-5-oxopentanoic acid 2622428 1498201 Missing Value Missing Value Missing Value 19639690 N-stearoyl serine 34604730 50537 3646849 2040286 11766290 35396920 L-Histidinol_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 328860400 Cluster of Semilepidinoside A_RT3 28345750 1429480 16262310 Missing Value 1530475 4073173 Semilepidinoside A_RT3 1620927 720055 3387498 Missing Value 218478 1284919 Tryptophyl-Hydroxyproline_RT4 8127544 709425 4466704 Missing Value 1311997 2788255 3,4-Bis(benzyloxy)benzaldehyde_RT2 16217050 1429480 6773370 Missing Value 1530475 4073173 Asp Asn Ala_RT2 12128700 1429480 8408100 Missing Value 1530475 4073173 Gln Asp Gly 26724840 1429480 12874810 Missing Value 1530475 4073173 Citrusinine I_RT3 2665782 Missing Value 229515 Missing Value Missing Value Missing Value Caffeine 492395600 405497700 174963200 457169300 326970300 174263400 N-arachidonoyl D-serine 2011081 1720801 Missing Value 8016108 Missing Value 1735104 1,4-Dimethoxybenzene_RT4 11607080 9826832 6342492 8555507 6543135 6386881 Cer(d15:2(4E,6E)/20:0(2OH))_RT1 29791340 Missing Value Missing Value Missing Value Missing Value Missing Value Leucyl-Proline_RT2 Missing Value 4607780 1209588 Missing Value Missing Value Missing Value 3alpha,12alpha-Dihydroxy-5beta-chol-8-en-24-oic Acid_RT7 4859447 3398328 23222740 Missing Value Missing Value 23712570 Leu-Leu-OH Missing Value 3247388 7551399 Missing Value Missing Value 3778352 3-Hydroxy-cis-5-tetradecenoylcarnitine_RT3 4311030 Missing Value Missing Value Missing Value Missing Value 13094870 5,6-DiHETrE-EA_RT2 1958865 Missing Value Missing Value Missing Value Missing Value Missing Value C16 Sphinganine_RT3 4816855 2704007 615190 1341892 1870899 1232634 Cer(t18:0/16:0)_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2821348 3-Hydroxy-3-(trifluoromethyl)-2-piperazinone Missing Value Missing Value 42567800 Missing Value Missing Value Missing Value Cluster of 3-Oxo-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 3483234 5320391 25191650 216532 3476445 34776010 3-Oxo-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 Missing Value Missing Value 9688895 Missing Value Missing Value 12656800 Scilliroside_RT3 Missing Value 4055876 8855803 Missing Value Missing Value 21939060 Methyl arachidonyl fluorophosphonate 3483234 1264520 16335840 216532 3476445 12836950 Irinotecan_RT1 3483234 5320391 15502730 216532 3476445 22119230 Flavidulol B 3483234 1264520 6646941 216532 3476445 180153 Undecanoylcarnitine_RT4 20598890 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of 2-Oxomelatonin Missing Value 7010268 24138380 Missing Value Missing Value Missing Value 2-Oxomelatonin Missing Value 6108921 11298900 Missing Value Missing Value Missing Value 6-Hydroxymelatonin Missing Value 7010268 24138380 Missing Value Missing Value Missing Value Cer(d15:2(4E,6E)/20:0(2OH))_RT2 5850826 Missing Value Missing Value Missing Value Missing Value Missing Value 9-Decenoylcarnitine 764957 Missing Value Missing Value 902517 Missing Value 15762430 Dehydroxyzyleuton 3063716 2422554 857435 2252798 1264525 1195261 N,N-dimethyl-Safingol 1707521 25920 Missing Value Missing Value Missing Value 489206 Di(2-nonyl) phthalate_RT2 270836300 Missing Value Missing Value Missing Value 66871940 Missing Value Undecanoylcarnitine_RT2 Missing Value Missing Value Missing Value Missing Value 9059509 Missing Value 5,6-Dihydrouridine 8465216 10898290 Missing Value 10051130 Missing Value 28065460 2,6 Dimethylheptanoyl carnitine_RT1 973850 Missing Value Missing Value Missing Value Missing Value 8305712 PE(P-16:0/0:0) 3434228 1746078 18604520 1396566 Missing Value 23303990 eurysterol A sulfonic acid Missing Value Missing Value 3699072 Missing Value Missing Value 26718620 24-ketocholestanol_RT4 3749820 Missing Value Missing Value Missing Value Missing Value 365944 N-oleoyl glutamic acid_RT2 8883022 Missing Value Missing Value Missing Value Missing Value 3078569 (5Z)-13-carboxytridec-5-enoylcarnitine_RT1 679134 411435 Missing Value 142667 Missing Value 12883490 N-Acetylmuramoyl-Ala Missing Value Missing Value 14757850 Missing Value Missing Value Missing Value (3aS,3bS,4R,4aR,6S,7S,7aR,8R,8aR,9aS)-4,8,9a-Tris(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxotetradecahydro-1H-cyclopenta[a]-s-indacen-7-yl benzoate 547177 Missing Value Missing Value Missing Value Missing Value 2012482 N-palmitoyl valine_RT2 Missing Value Missing Value 8630171 Missing Value Missing Value Missing Value Neurotensin 11-13 Missing Value 4404756 Missing Value Missing Value Missing Value Missing Value Oridonin Missing Value Missing Value Missing Value Missing Value Missing Value 44430450 6-Keto-decanoylcarnitine_RT3 599759 1343342 Missing Value 5147230 Missing Value 2992369 Cholic acid glucuronide 327926 265621 Missing Value 951788 953858 2708794 Hexacosanedioic acid_RT4 118625200 113301700 86638280 107945100 94547970 86294420 Scilliroside_RT5 Missing Value 2688934 Missing Value Missing Value Missing Value 34293220 3-Oxocholic acid_RT9 Missing Value 5704643 25473880 Missing Value Missing Value 4248269 PC(O-12:0/2:0)_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 4820368 Propylene glycol mono- and diesters of fats and fatty acids_RT2 Missing Value Missing Value 6034603 Missing Value Missing Value 6991635 Pubescenol_RT1 Missing Value 2854996 Missing Value Missing Value Missing Value 8623645 Methyl-[10]-shogaol Missing Value 5381397 Missing Value Missing Value Missing Value Missing Value 12alpha-Hydroxy-3,6-dioxo-5beta-cholan-24-oic Acid_RT1 Missing Value 2034986 7822986 Missing Value 4095789 2254554 1-Methyltetrahydro-2(1H)-pyrimidinethione Missing Value 38992790 Missing Value Missing Value Missing Value Missing Value 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid_RT1 Missing Value Missing Value 178274 Missing Value Missing Value 1727643 Chenodeoxycholic acid 3-sulfate_RT1 Missing Value Missing Value 34644610 Missing Value 4615471 133040900 (22E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-chol-22-en-24-oic Acid_RT7 3569599 74769500 1036642000 2723114 3985059 329816500 5,8,11,14-Docosatetraynoic acid 8641388 Missing Value Missing Value Missing Value Missing Value Missing Value (25S)-3alpha,7alpha,12alpha,24S-tetrahydroxy-5beta-cholestan-26-oic acid_RT1 Missing Value 2249461 9321438 Missing Value Missing Value Missing Value Cluster of Leu Arg Pro Thr Leu 2524403 956742 Missing Value 422423 Missing Value Missing Value Leu Arg Pro Thr Leu 2524403 956742 Missing Value 422423 Missing Value Missing Value Kurilensoside G 893078 Missing Value Missing Value Missing Value Missing Value Missing Value Toxin FS2_RT1 1631326 956742 Missing Value 422423 Missing Value Missing Value PC(P-15:0/0:0)_RT2 6788663 11982510 10600920 7613873 Missing Value 22747470 dodecanamide 9085977 7895478 5951053 7605493 6616236 5807369 Beta-Citryl-L-glutamic acid 1588572 Missing Value Missing Value Missing Value Missing Value Missing Value Leucyl-Hydroxyproline Missing Value Missing Value 13073740 Missing Value Missing Value 897088 2-amino-octadecanoic acid_RT4 Missing Value Missing Value 14388110 Missing Value Missing Value Missing Value 12-amino-dodecanoic acid_RT2 23437730 21975390 18195020 18899390 18598460 17680930 Scilliroside_RT4 Missing Value 3902466 6746480 Missing Value Missing Value 51011640 (2E,4Z)-decadienoylcarnitine_RT1 3149146 4361186 27992800 5027429 8723054 21798430 Lauroyl-EA_RT1 4772472 371112 25485850 Missing Value 8137214 Missing Value N1,N10-Dicoumaroylspermidine Missing Value Missing Value 2523536 Missing Value Missing Value Missing Value 2-Amino-4,6-dihydroxypyrimidine_RT2 1298886000 1256609000 Missing Value 1348531000 274573000 244943900 Propylene glycol mono- and diesters of fats and fatty acids_RT4 Missing Value Missing Value 2333287 Missing Value Missing Value 19311910 C16 Sphinganine_RT1 1893347 2676916 Missing Value 176894 582600 8820636 N-stearoyl glutamine 4142098 Missing Value Missing Value Missing Value Missing Value 10774070 gamma-Glutaminyl-4-hydroxybenzene Missing Value Missing Value Missing Value 10576050 Missing Value Missing Value Rimexolone_RT4 Missing Value 5109387 Missing Value Missing Value Missing Value Missing Value 5,6-DiHETrE-EA_RT1 1799371 Missing Value Missing Value 1283712 Missing Value 11048060 2-Hydroxymyristoylcarnitine_RT1 1045201 Missing Value Missing Value 2208028 Missing Value 8744045 Arformoterol Missing Value Missing Value 6324231 Missing Value Missing Value Missing Value Undecanoylcarnitine_RT1 69449 Missing Value Missing Value Missing Value Missing Value 3464324 Clausarinol 5781895 4708583 2667003 5415074 5327657 5217919 Kurilensoside F_RT1 5478255 Missing Value Missing Value Missing Value Missing Value Missing Value Nonanoylcarnitine_RT2 8362995 Missing Value Missing Value Missing Value Missing Value Missing Value Cholestane-3,7,12,25-tetrol-3-glucuronide_RT2 33241880 921397 Missing Value 1361000 Missing Value 1923007 Cluster of Semilepidinoside A_RT1 16374360 2643534 5135562 Missing Value 633434 1586757 Semilepidinoside A_RT1 11332610 1217461 4795009 Missing Value 633434 1586757 Glu Asn Gly_RT1 16374360 2643534 5135562 Missing Value 633434 1586757 Citpressine I_RT2 1441844 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Amino-4-methylpentanoic acid_RT4 Missing Value Missing Value Missing Value Missing Value Missing Value 11693190 L-Furosine_RT2 Missing Value Missing Value 56940 Missing Value Missing Value 2661591 7-Methyloctyl (Z)-4-decenoate_RT1 176464 1217814 Missing Value 4009118 3466854 4129438 Amphibine H_RT3 Missing Value 6837300 8945014 Missing Value Missing Value 65529850 Notoginsenoside R10 1071026 129197 8485596 6082845 20318620 16073620 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 4513261 11998500 18788020 3965871 Missing Value 16370890 N-oleoyl glutamic acid_RT1 1115299 Missing Value Missing Value 80546 Missing Value 3828959 Fucosyllactose_RT1 1431448 Missing Value 6910128 1112510 95664660 8673126 Tetracosahexaenoic acid, n-3_RT4 1072788 Missing Value 2921124 Missing Value Missing Value 6378569 N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine_RT2 Missing Value Missing Value 40519860 Missing Value Missing Value Missing Value Dihomocholic acid_RT5 112364 4913376 14547020 Missing Value 60725 2238453 Typhasterol_RT2 Missing Value 967500 2061153 Missing Value Missing Value 15199820 Cluster of 5beta-Dermophol_RT1 3616437 2337294 19987120 3817039 Missing Value 6429299 5beta-Dermophol_RT1 2622964 2337294 6754959 3817039 Missing Value 6429299 N-oleoyl tryptophan 993471 Missing Value 13232170 3817039 Missing Value Missing Value Cer(d20:0/16:0) 8040154 Missing Value Missing Value Missing Value Missing Value 7821569 (9Z)-3-hydroxydodecenoylcarnitine_RT2 916545 Missing Value Missing Value 1594209 Missing Value 7235165 N-palmitoyl histidine Missing Value 56056 4017971 Missing Value Missing Value Missing Value Cluster of 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid_RT6 Missing Value 27842480 409742200 Missing Value 233494 Missing Value 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid_RT6 Missing Value 23107980 391156000 Missing Value 233494 Missing Value 9,11-Dideoxy-9.alpha.,11.alpha.-methanoepoxyprosta-5Z,13E-dien-1-oic acid, methyl ester_RT3 Missing Value 27842480 409742200 Missing Value 233494 Missing Value 2-methoxy-5Z-hexadecenoic acid Missing Value Missing Value 287628 Missing Value 10530660 Missing Value 3-hydroxydodecanoylcarnitine_RT2 5104172 Missing Value Missing Value Missing Value Missing Value 11316210 Scilliroside_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2121290 BM 567 1408516 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of Asp Gln Gly 3049882 Missing Value 6899575 Missing Value Missing Value Missing Value Asp Gln Gly 3049882 Missing Value 6899575 Missing Value Missing Value Missing Value Tyr Pro Gly 1348988 Missing Value 2695662 Missing Value Missing Value Missing Value Dibutyl disulfide_RT3 48253460 44742590 27920970 39547830 30273880 32157850 D-Urobilinogen_RT4 Missing Value 32211140 12451910 Missing Value Missing Value 17765850 Hexapropylene glycol 4359414 3488700 1359805 2974176 1736200 1430317 7-Ketodeoxycholic acid_RT4 1228193 38136710 120477500 2098864 4574294 93089700 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid Missing Value 1427013 7105380 Missing Value Missing Value Missing Value Urothion 7529650 15988910 27369650 8912310 4020998 16598940 (9Z)-3-hydroxydodecenoylcarnitine_RT1 10248000 Missing Value Missing Value 5909363 Missing Value 51965540 Hydroxypropionylcarnitine Missing Value 26833100 Missing Value Missing Value Missing Value 5092937 Benzothiazole_RT2 Missing Value Missing Value Missing Value Missing Value 14276650 14211090 Kurilensoside H 4130196 Missing Value Missing Value Missing Value Missing Value Missing Value 3-hydroxyoctadecanoylcarnitine_RT1 27531 Missing Value Missing Value Missing Value 5314185 65080 4,8 Dimethylnonanoyl carnitine_RT5 Missing Value 28169430 Missing Value Missing Value Missing Value 22774740 Anandamide (18:2, n-6) 1495501 607811 310712 1091160 1494210 180585300 O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine 329680 Missing Value Missing Value Missing Value Missing Value 3311700 4-Hydroxyproline galactoside_RT1 Missing Value Missing Value 8329163 Missing Value Missing Value 60389 N-palmitoyl threonine_RT1 12933700 Missing Value Missing Value 945442 Missing Value 11186280 3-hydroxytetradecanoylcarnitine_RT2 3346310 Missing Value Missing Value 217959 Missing Value 3910040 3-Oxocholic acid_RT10 Missing Value 1137469 Missing Value Missing Value Missing Value 14365630 Semilepidinoside B 677543 Missing Value Missing Value Missing Value Missing Value 5075375 N-palmitoyl serine_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 2787224 9R-HODE_RT1 3875578 1486717 Missing Value Missing Value 968926 2239362 Pipercitine 6295411 Missing Value Missing Value Missing Value Missing Value Missing Value LysoPE(0:0/20:4(8Z,11Z,14Z,17Z)) 15089 3440141 10890130 8881149 Missing Value 93418 6-amino-5[N-methylformylamino]-1-methyluracil 4087321 28208 Missing Value Missing Value Missing Value Missing Value LTA4_RT3 4408912 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Hydroxylauroylcarnitine_RT1 774412 Missing Value Missing Value 660516 Missing Value 2314726 (11Z)-eicoseneoylcarnitine 1768029 702699 Missing Value Missing Value Missing Value 1059551 N-{5-[(Butylamino)sulfonyl]-2-methoxyphenyl}acetamide_RT1 Missing Value 1475952 Missing Value Missing Value Missing Value Missing Value D-Urobilin_RT4 Missing Value 8878975 13433670 Missing Value Missing Value Missing Value Gly Tyr Leu Missing Value Missing Value Missing Value Missing Value Missing Value 23396590 Glycochenodeoxycholic acid 3-glucuronide Missing Value 5980660 44764600 Missing Value Missing Value Missing Value N-palmitoyl serine_RT2 33882 38352750 Missing Value Missing Value 6623519 11819850 GalNAc.beta.1-4[Fuc.alpha.1-3]GlcNAc.beta.-Sp 1305351 Missing Value Missing Value Missing Value Missing Value Missing Value 7-Sulfocholic acid_RT2 Missing Value 26230 Missing Value Missing Value Missing Value 3548848 Cholestane-3,7,12,25-tetrol-3-glucuronide_RT3 6489860 Missing Value Missing Value Missing Value Missing Value Missing Value N2-Maltulosylarginine 52939890 Missing Value Missing Value 368444 57388 19106210 Dianix EFB 934737 Missing Value 4535207 9900953 4625353 170891 Enigmol_RT2 Missing Value 12260160 Missing Value Missing Value Missing Value Missing Value N-Succinyl-L,L-2,6-diaminopimelate_RT4 17170940 Missing Value Missing Value Missing Value Missing Value Missing Value (2E,4Z)-decadienoylcarnitine_RT3 1070056 670406 Missing Value 164387 Missing Value Missing Value Sarmentosin Missing Value Missing Value Missing Value Missing Value Missing Value 4571282 N-Hexadecanoylpyrrolidine_RT1 Missing Value 2753080 133590 2079911 Missing Value Missing Value Ethyl cellulose Missing Value 5627941 Missing Value Missing Value Missing Value Missing Value Di(2,6-dimethyl-4-heptyl) phthalate_RT1 Missing Value Missing Value Missing Value 115687800 Missing Value Missing Value Megestrol acetate 3054060 2205017 9433654 261445 Missing Value 6753647 9E-Octadecen-12-ynoic acid_RT3 746280 1047020 41931650 Missing Value 3878587 133354 N-Butyl-1H-1,3-benzodiazol-2-amine_RT1 3609151 3208298 1020594 2189182 1419607 1455320 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT1 Missing Value Missing Value 13791220 Missing Value Missing Value 14908510 IC202C Missing Value 5575043 Missing Value Missing Value Missing Value Missing Value Cervonoyl ethanolamide_RT6 16446 6954961 633092 Missing Value Missing Value Missing Value 5b-Cyprinol sulfate_RT3 Missing Value Missing Value 2056621 Missing Value Missing Value 28414490 Coprocholic acid Missing Value 2231660 2308300 Missing Value Missing Value Missing Value 4-Pyridoxolactone_RT1 Missing Value Missing Value Missing Value Missing Value 4466234 Missing Value N-(2-Hydroxyethyl)-morpholine N-oxide_RT3 23709880 110351 10607220 1101077 Missing Value 3240272 3-hydroxypalmitoleoylcarnitine_RT1 4018866 Missing Value Missing Value Missing Value Missing Value 4600723 Glycerol triundecanoate_RT1 Missing Value 3652355 Missing Value Missing Value 2582006 20841690 Teasterone_RT1 6626363 Missing Value Missing Value Missing Value Missing Value Missing Value D-Urobilin_RT2 Missing Value 5844290 9826605 Missing Value Missing Value 21720710 Sativic acid 3049135 2237268 Missing Value 1293498 243874 Missing Value Caffeoylferuloylspermidine_RT3 Missing Value 25881 3904450 Missing Value Missing Value Missing Value 15,16-DiHODE_RT3 2329058 401237 Missing Value Missing Value Missing Value Missing Value N1-Caffeoyl-N10-feruloylspermidine_RT2 Missing Value Missing Value 2757119 Missing Value Missing Value 4970294 Di(2-nonyl) phthalate_RT4 Missing Value 38403780 Missing Value Missing Value Missing Value Missing Value 3alpha,7alpha,12alpha-Trihydroxy-5alpha-chol-22-en-24-oic acid_RT4 Missing Value Missing Value 29048950 Missing Value Missing Value 31754680 Riboflavine 2',3',4',5'-tetrabutanoate Missing Value 13760 10778790 Missing Value Missing Value Missing Value N-acetyl-O-acetylneuraminate 3896181 Missing Value Missing Value Missing Value Missing Value Missing Value Tyrosyl-Cysteine Missing Value Missing Value Missing Value 6312639 Missing Value Missing Value Caffeoylferuloylspermidine_RT1 Missing Value Missing Value 3478942 Missing Value Missing Value Missing Value D-Urobilinogen_RT2 Missing Value 931548 2930015 Missing Value Missing Value 14760880 N-Hexadecanoylpyrrolidine_RT2 2369224 Missing Value Missing Value Missing Value Missing Value 541750 Mesobilirubinogen Missing Value 16514470 59977710 Missing Value Missing Value 15280140 Cluster of Dibutyl adipate_RT1 408092700 15997270 132198100 10117000 181227700 146822300 Dibutyl adipate_RT1 388833500 Missing Value 109319900 Missing Value 178026400 121381400 Tetradecanedioic acid 408092700 15997270 132198100 10117000 181227700 146822300 Diethyl sebacate 408092700 15997270 111620700 10117000 181227700 125966200 Propylene glycol mono- and diesters of fats and fatty acids_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 16280150 2-octenoyl-L-carnitine 1351292 Missing Value Missing Value Missing Value Missing Value 19864870 1-Piperidinecarbaldehyde_RT2 327083000 Missing Value Missing Value Missing Value 88383670 Missing Value 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 6131169 Missing Value Missing Value Missing Value Missing Value Missing Value DG(16:1(9Z)/17:0/0:0)[iso2] Missing Value 3016406 Missing Value Missing Value Missing Value Missing Value 3-oxo-nonadecanoic acid_RT5 Missing Value Missing Value Missing Value Missing Value 5214380 Missing Value Medicanine_RT2 Missing Value 4236005 Missing Value Missing Value Missing Value Missing Value 2,3-bis(Acetyloxy)propyl icosanoate_RT1 8577384 Missing Value 3193148 38444 Missing Value 6505970 Calpain Inhibitor I 1084898 469331 Missing Value 531053 Missing Value 36033260 UNC0224 2051636 54708 Missing Value Missing Value Missing Value Missing Value 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone Missing Value 1959448 14405630 Missing Value Missing Value 2895940 Cassiastearoptene_RT1 3194446 3505895 781747 2249750 1040393 800381 Methyl aminolevulinate_RT2 135617500 124909600 96232690 131928400 117882500 96597690 8R-HODE_RT2 1958923 553957 Missing Value Missing Value Missing Value Missing Value C16 Sphinganine_RT2 135686 3321802 Missing Value Missing Value Missing Value Missing Value Mayolene-16 Missing Value Missing Value 17490650 Missing Value Missing Value 97294460 3-Sulfodeoxycholic acid_RT2 23996110 Missing Value 37486880 Missing Value Missing Value Missing Value 5b-Cyprinol sulfate_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 12560780 Tintinnadiol 1387165 Missing Value Missing Value Missing Value Missing Value Missing Value Lys-Thr Missing Value Missing Value 7853089 Missing Value Missing Value Missing Value Kushenol F Missing Value Missing Value Missing Value Missing Value Missing Value 2468755 15S-HEPE_RT4 1305029 Missing Value 4907225 Missing Value Missing Value Missing Value Linalool oxide D 3-[apiosyl-(1->6)-glucoside] Missing Value 6862706 Missing Value Missing Value Missing Value Missing Value Hexapropylene glycol monobutyl ether 26463280 10868990 Missing Value 7837773 Missing Value Missing Value 3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone 1679823 Missing Value Missing Value Missing Value Missing Value Missing Value (R)-dihydrolipoamide_RT2 4303818 1774340 Missing Value 4171188 Missing Value Missing Value 2,7-Diamino-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile_RT2 6399972 Missing Value Missing Value Missing Value Missing Value 3143936 Talbutal Missing Value Missing Value Missing Value Missing Value Missing Value 2519159 L-Histidinol_RT1 485136000 481804500 327304300 416801500 328273900 Missing Value 1beta-hydroxy-3-epivitamin D3 / 1beta-hydroxy-3-epicholecalciferol_RT3 2261193 Missing Value Missing Value Missing Value Missing Value 35287220 1-(2-Pyrimidinyl)-3-piperidinamine 3436117 2571682 337768 2095210 948462 748602 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) Missing Value 714646 572335 1370277 Missing Value Missing Value PA(14:0/14:0) 662596 872455 67645 1023549 Missing Value 3209263 N-oleoyl threonine 28044540 Missing Value 4436733 Missing Value Missing Value Missing Value N-palmitoyl glutamic acid_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2556463 Asparagoside B_RT2 1927681 Missing Value Missing Value Missing Value Missing Value Missing Value TG(8:0/8:0/8:0) 1287452 Missing Value Missing Value Missing Value Missing Value Missing Value 1,8-Octanedithiol_RT2 120857200 101827000 59697830 79873620 64245430 54393390 Histidinyl-Histidine_RT2 Missing Value 554668 Missing Value Missing Value Missing Value 3954097 N-methyl hexanamide 5505739 3935888 Missing Value 3254924 1931282 Missing Value 7alpha,25,27-trihydroxycholesterol_RT1 4796642 Missing Value 119392 Missing Value Missing Value 5806802 1-Monopalmitin_RT3 Missing Value Missing Value Missing Value Missing Value 42285930 Missing Value 7-Methylinosine Missing Value 1870373 18093140 Missing Value Missing Value Missing Value Choline bitartrate 1982119 Missing Value Missing Value Missing Value Missing Value 3831037 11,12-DiHETrE-EA_RT3 2435323 Missing Value Missing Value Missing Value Missing Value Missing Value Glycyrin 3215178 2486696 Missing Value 995047 Missing Value Missing Value N-linolenoyl-glutamine 65133 65213 Missing Value 1753907 Missing Value Missing Value O-(13-carboxytridecanoyl)carnitine 7107650 Missing Value Missing Value 71482 Missing Value 26612840 Aldosine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 19992150 Scilliroside_RT6 Missing Value Missing Value 13592890 Missing Value Missing Value Missing Value Ala Asp Lys Missing Value 1874279 Missing Value Missing Value Missing Value Missing Value Cluster of 2-(Ethylamino)-4,5-dihydroxybenzamide_RT2 44703790 26406620 62724 10874570 1208465 1190368 2-(Ethylamino)-4,5-dihydroxybenzamide_RT2 22680480 16054360 62724 10874570 1208465 1190368 2-(4-Methoxyphenoxy)acetohydrazide_RT2 44703790 26406620 62724 10874570 1208465 1190368 3,4-Dichloroaniline 22023290 10352260 Missing Value Missing Value Missing Value Missing Value 5-Chloro-6-methoxy-2(3H)-benzoxazolone Missing Value Missing Value Missing Value Missing Value Missing Value 3886017 Glu-Ile_RT3 2034673 Missing Value Missing Value 863314 61070 Missing Value Byrsonic acid_RT2 2533756 Missing Value Missing Value Missing Value 3285685 Missing Value Pantothenol Missing Value Missing Value Missing Value Missing Value Missing Value 6783537 Glycochenodeoxycholate-3-sulfate Missing Value Missing Value Missing Value Missing Value Missing Value 5674177 Glu Val_RT2 2293614 Missing Value Missing Value Missing Value Missing Value Missing Value Saxitoxin Missing Value 1061193 Missing Value Missing Value Missing Value Missing Value 6-Keto-decanoylcarnitine_RT2 897573 Missing Value Missing Value Missing Value Missing Value 3341086 5,6-dihydroxy stearic acid_RT2 1819304 1131636 Missing Value 48827 Missing Value 2151407 Sulfamisterin 824717 398479 Missing Value Missing Value Missing Value 11830280 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one Missing Value 3970812 6142900 Missing Value Missing Value 2249582 Butethal Missing Value Missing Value 2374391 Missing Value Missing Value Missing Value Nopalinic acid 13831910 Missing Value Missing Value Missing Value Missing Value Missing Value 3alpha,5beta-Dihydroxycholan-24-oic Acid_RT7 Missing Value Missing Value 328826500 Missing Value Missing Value Missing Value Naphthoherniarin 936561 2484101 Missing Value Missing Value Missing Value 1729708 3,7-Dihydroxy-9,11-eremophiladien-8-one 2044522 2038308 Missing Value 1409913 440246 467179 Chloroprocaine Missing Value 5033206 Missing Value Missing Value Missing Value Missing Value Prolylhydroxyproline_RT1 Missing Value Missing Value 9354513 Missing Value 7125020 2381756 Biotripyrrin-b_RT3 Missing Value Missing Value 4471523 Missing Value Missing Value Missing Value Gentamicin_RT1 16646870 20988750 13751270 16909320 13929750 10880230 1,8-Octanedithiol_RT1 41451280 37473300 22788240 33412070 26069600 27051770 Threoninyl-Aspartate 4541246 Missing Value Missing Value Missing Value Missing Value 2396985 11-Ketofluprostenol_RT2 Missing Value 5680467 11729210 Missing Value Missing Value Missing Value Pantothenic Acid_RT2 Missing Value Missing Value 106939 Missing Value Missing Value 8588693 Cluster of TWS119 7026913 7085148 7658342 1158932 Missing Value 15170400 TWS119 7026913 7085148 7658342 1158932 Missing Value 15170400 Glu Ser Thr 3364956 Missing Value Missing Value Missing Value Missing Value Missing Value 2-(4-Methyl-5-thiazolyl)ethyl propionate 3661960 7085148 7658342 1158932 Missing Value 15170400 Tryptamine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 13401570 Sabadelin 4275920 Missing Value Missing Value Missing Value Missing Value Missing Value Alanyl-Isoleucine 1535704 6087502 8191860 236257 Missing Value 35933780 Acetyl-L-threonine_RT2 1981799 2595171 11921490 Missing Value Missing Value 2645125 PS(13:0/12:0) Missing Value 1028191 Missing Value Missing Value Missing Value Missing Value Milnacipran Missing Value 8559490 2807569 Missing Value 2367867 2713995 Cluster of Diethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate 2688208 3683441 5133938 1583322 276305 6892390 Diethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate 2688208 3683441 5133938 1583322 276305 6892390 Marmesin rhamnoside 1084011 2623396 5133938 1056215 219305 6892390 Erucamide_RT1 Missing Value 71572920 Missing Value 32885320 Missing Value 24386730 DG(15:0/0:0/18:0) Missing Value Missing Value 81564270 Missing Value Missing Value Missing Value Asterosterol 66250680 47765820 25226690 47060450 36978460 28350950 alpha-Tocopherol succinate 4895869 27039 Missing Value Missing Value Missing Value Missing Value DG(15:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2] 1249927000 1083151000 1036214000 1191737000 1178538000 996383300 6beta,7beta-Dihydroxy-5beta-cholan-24-oic Acid_RT9 Missing Value Missing Value 33851890 Missing Value Missing Value 74420100 2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid_RT3 Missing Value Missing Value 18456300 Missing Value Missing Value 3961184 ergosteryl oleate_RT1 Missing Value 5575374 Missing Value Missing Value Missing Value Missing Value N1-(3-Aminopropyl)-N1-methylpropane-1,3-diamine Missing Value Missing Value 1831647 Missing Value Missing Value 5753063 PA(18:3(6Z,9Z,12Z)/0:0)_RT2 58463 24877 3987353 Missing Value Missing Value 2563099 16-Hydroxygypsogenic acid Missing Value 7186703 Missing Value Missing Value Missing Value Missing Value 2-({4-[(2-Carboxyanilino)carbonyl]benzoyl}amino)benzoic acid Missing Value 1764112 Missing Value Missing Value Missing Value Missing Value HET0016 Missing Value 5051930 Missing Value Missing Value Missing Value Missing Value (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 16369 Missing Value 2101306 4472112 14424020 11859920 5-Chloro-3-(trifluoromethyl)pyridin-2-ol Missing Value Missing Value Missing Value Missing Value Missing Value 1540772 Mazindol Missing Value 845961 Missing Value Missing Value Missing Value Missing Value Dodecamethylcyclohexasiloxane 60819570 36115770 Missing Value 19750580 Missing Value Missing Value LysoPC(20:3(5Z,8Z,11Z)) 349176 4127068 15457780 Missing Value Missing Value 5111109 Propylene glycol mono- and diesters of fats and fatty acids_RT3 Missing Value Missing Value 1655446 Missing Value Missing Value 3401288 3,5-Dichlorobenzoic acid_RT2 92373230 85642750 52328650 77340890 54354400 53361810 Phe-Pro_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 17573640 3-Chlorophthalic anhydride 210462400 170799600 42801240 147830700 80112950 Missing Value Dibutyl adipate_RT4 Missing Value Missing Value Missing Value 314725900 Missing Value Missing Value Leu Pro Val Leu Glu 13759470 5025928 33533390 1545370 4260657 9453427 Fesoterodine 753977 2510089 21028640 Missing Value Missing Value 7904569 dolichyl diphosphate Missing Value Missing Value Missing Value Missing Value Missing Value 13165120 Cluster of Phenylacetyl-L-glutamine 21017230 31406900 961846 6494116 12072550 37088650 Phenylacetyl-L-glutamine 8777529 31223770 961846 2460556 7297017 32965870 Asparaginyl-Histidine_RT2 7259618 2798011 961846 2460556 5294890 19744080 8-Chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid 19499320 2981130 961846 6494116 10070430 23866880 2-(Piperidin-4-yloxy)-5-(trifluoromethyl)pyridine 1517908 28425750 Missing Value Missing Value 2002128 13221790 N-Succinyl-L,L-2,6-diaminopimelate_RT2 302481 3149073 Missing Value 3581243 475000 129108 LysoPC(22:1(13Z)) 1793810 Missing Value Missing Value Missing Value Missing Value Missing Value 4E,10E-Dodecadienyl acetate Missing Value 1179635 Missing Value Missing Value Missing Value 3021882 CARAPIN_RT2 Missing Value 4900252 429007 Missing Value Missing Value Missing Value 2-(Benzoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid Missing Value 57286380 Missing Value Missing Value Missing Value Missing Value Glycerol triundecanoate_RT2 Missing Value Missing Value 19165440 Missing Value 7684521 Missing Value meta-O-Dealkylated flecainide_RT6 25154780 424489 881424 Missing Value 1851043 364101 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic Acid_RT10 Missing Value Missing Value Missing Value Missing Value Missing Value 33600650 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic Acid_RT1 14705720 44650470 77679770 21981130 13322160 5751876 PC(16:1(9Z)/2:0) 2127709 265752 20790250 Missing Value Missing Value Missing Value meta-O-Dealkylated flecainide_RT1 14549790 Missing Value Missing Value Missing Value Missing Value Missing Value Butyl (S)-3-hydroxybutyrate glucoside 1494473 895672 149733 961776 59221 Missing Value Methionyl-Alanine Missing Value Missing Value 3206660 Missing Value Missing Value Missing Value Sorbitan oleate 1990264 Missing Value Missing Value Missing Value 938057 Missing Value O-sebacoylcarnitine 806846 Missing Value Missing Value 1345044 Missing Value 9851787 Pivampicillin Missing Value 5505189 Missing Value Missing Value Missing Value Missing Value C19 Sphingosine-1-phosphate 592522800 466992200 430959600 406909700 662162900 501226600 Arachidonoylserinol 1417948 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Methyl-6-(2-propenyl)pyrazine_RT1 507404 744360 510567 309675 Missing Value 6153931 N-oleoyl tyrosine Missing Value Missing Value 71678 Missing Value Missing Value 1881287 Cluster of Stanozolol 4446755 2061402 1183021 42835 4421511 14675230 Stanozolol 941849 276754 Missing Value 42835 Missing Value 8021030 4-Penten-1-one, 3,3,4-trimethyl-1-(1-pentyl-1H-indol-3-yl)- 4446755 2061402 1183021 42835 4421511 6654192 N1,N3-Bis(4-methylphenyl)malonamide 3504909 1784648 1183021 Missing Value 4421511 6654192 Neferine_RT2 Missing Value Missing Value 4325325 Missing Value Missing Value Missing Value DEACETOXY(7)-7-OXOKHIVORINIC ACID 1377465 3180426 1628600 2213091 Missing Value 2119458 26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol Missing Value 1950534 Missing Value Missing Value Missing Value Missing Value N-arachidonoyl alanine 2777768 482716 3667661 Missing Value Missing Value Missing Value Aristolodione 7837799 5403315 3802432 6588472 5352000 2629093 2-Nitro-4-aminodiphenylamine 2301988 Missing Value Missing Value Missing Value Missing Value Missing Value 2'-Deoxymugineic acid Missing Value Missing Value Missing Value Missing Value Missing Value 7313909 Pseudomonine_RT1 Missing Value 1018364 Missing Value Missing Value Missing Value Missing Value Gln Val Ile Asp Missing Value Missing Value 7684597 Missing Value Missing Value 16921820 bipindogenin_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 3388462 Pro Lys Lys 32320220 26660370 20156280 33442570 27191160 14504570 Sorbitan stearate 1972930 Missing Value Missing Value Missing Value Missing Value Missing Value NNAL-N-glucuronide_RT1 26156210 25446540 77984330 22396160 Missing Value 21715680 6alpha-Glucuronosylhyodeoxycholate_RT3 Missing Value Missing Value 2836001 Missing Value Missing Value Missing Value (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT1 Missing Value 728479300 432462200 Missing Value 673757500 486925800 6alpha-Glucuronosylhyodeoxycholate_RT2 1198815 266249 5567446 Missing Value Missing Value 733946 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta,22alpha,26-triol_RT1 Missing Value 2191424 Missing Value Missing Value Missing Value Missing Value Citronellyl beta-sophoroside 959655 1422834 Missing Value 272624 Missing Value Missing Value PE(P-16:0/12:0) 1216694 Missing Value Missing Value Missing Value Missing Value Missing Value 1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol_RT3 159795900 Missing Value 3503493 112452300 87681280 Missing Value Bevantolol 2461253 2353908 14521140 Missing Value 1743488 Missing Value (S)-Codamine 10154620 2091521 6315717 2161658 4724885 1326490 PE(P-18:0/0:0)_RT1 7689661 Missing Value Missing Value Missing Value Missing Value Missing Value PC(2:0/18:0)_RT2 1228354 4038111 Missing Value Missing Value Missing Value 2913644 RAMIFENAZONE 3673037 2635382 622267 2594023 1289013 585919 Erinacine G Missing Value 2478160 Missing Value Missing Value Missing Value Missing Value Doxapram 5224942 5095672 1161933 5652011 3151803 1169163 2-Hydroxy-imipramine glucuronide Missing Value Missing Value Missing Value Missing Value Missing Value 10118290 Cloxacillin Missing Value 1999516 Missing Value Missing Value Missing Value Missing Value Desmethyl frovatriptan_RT1 2121041 449117 3121071 152855 1201637 Missing Value 2-Heptylbenzothiazole_RT3 98566670 55264460 Missing Value 61408840 18007550 27846940 2,5-Dichlorobenzoic acid_RT1 35420090 13813410 Missing Value 11334640 Missing Value Missing Value N-palmitoyl phenylalanine_RT2 944207 588902 3219767 Missing Value Missing Value 438294 CE(18:3(6Z,9Z,12Z)) Missing Value Missing Value Missing Value Missing Value 19997200 Missing Value meta-O-Dealkylated flecainide_RT3 27303740 93431 Missing Value Missing Value 469442 134324 5-hydroxypropafenone 5743773 Missing Value Missing Value Missing Value Missing Value Missing Value Patinosterol_RT3 1638671 Missing Value Missing Value Missing Value Missing Value Missing Value Myricatomentoside I Missing Value 2131507 Missing Value Missing Value Missing Value Missing Value 5'-Hydroxypiroxicam 1044484 Missing Value Missing Value 6310858 6872644 11954250 3a,7b,12b-Trihydroxy-5b-cholanoic acid_RT4 Missing Value Missing Value Missing Value 42739 Missing Value 3100033 Homocapsaicin 1818987 1440664 1581439 Missing Value 661099 1508670 Aminoparathion Missing Value Missing Value Missing Value Missing Value Missing Value 7744804 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 2855542 1204555 3654874 321844 1546484 2549749 5-Chloro-2-methylnicotinic acid 15651110 13987530 4389910 9168633 2914582 4912249 5-Amino-2,4-dichlorophenol_RT2 117779000 Missing Value 40050920 82387100 54176020 42383500 Gln Lys Phe Arg Missing Value 5766647 Missing Value Missing Value 1279186 Missing Value Neferine_RT1 Missing Value 8962434 64689880 Missing Value Missing Value 283281 Homocholic acid Missing Value Missing Value Missing Value Missing Value Missing Value 3013685 Biotripyrrin-a_RT1 Missing Value 11301580 Missing Value Missing Value Missing Value Missing Value N,N'-dinitrosopiperazine 125410 Missing Value Missing Value 1463341 Missing Value 5324651 Olsalazine 105969000 90269520 44958620 99632530 88924190 43657080 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 3228252 2211454 7486520 Missing Value Missing Value 28464890 Pinotin A aglycone 12269570 Missing Value Missing Value Missing Value Missing Value Missing Value Musanolone E Missing Value 1058463 Missing Value Missing Value Missing Value Missing Value Allantoin 983267 Missing Value Missing Value Missing Value Missing Value Missing Value Dityrosine_RT2 2595219 357013 65423 Missing Value Missing Value Missing Value C16 Sphingosine_RT2 Missing Value Missing Value 50639590 Missing Value Missing Value Missing Value Valyl-Tryptophan Missing Value 3565345 Missing Value Missing Value Missing Value Missing Value Sulfinpyrazone sulfide Missing Value 2814751 Missing Value Missing Value Missing Value Missing Value (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT3 Missing Value Missing Value Missing Value 51157860 Missing Value Missing Value N-(1-Naphthyl)ethylenediamine 75837120 3226965 974791 2031565 999100 1093747 (+/-)N-(2-fluro-ethyl)-2-methyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine 217392200 4660604 5353863 99069880 86710410 7079767 5-Methyl-6-hydroxyluteolinidin Missing Value 8530594 Missing Value Missing Value Missing Value Missing Value N-Methylcalystegine B2_RT1 Missing Value Missing Value 8340557 Missing Value Missing Value Missing Value Biotripyrrin-a_RT2 Missing Value 1120601 Missing Value Missing Value Missing Value Missing Value PC(10:0/16:0) 1209310 Missing Value Missing Value Missing Value Missing Value Missing Value Thornasterol A_RT1 Missing Value 2600114 806549 Missing Value Missing Value Missing Value 3-Deoxyvitamin D3_RT1 1704184 31722 1990251 Missing Value Missing Value 306472 Glycochenodeoxycholic acid_RT3 Missing Value 112378400 Missing Value Missing Value Missing Value Missing Value N-arachidonoyl glutamic acid Missing Value 631783 16730770 Missing Value Missing Value Missing Value Oxitriptan 1249249000 1063523000 179184600 1165671000 174995400 343609500 7,10,13,16,19-Docosapentaynoic acid_RT2 Missing Value Missing Value 14587680 Missing Value Missing Value Missing Value 1-[6-Chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1H-pyrazole-4-carboxylic acid Missing Value 202140600 46419240 Missing Value Missing Value Missing Value 2-Acetyl-7-hydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolin-8-yl 6-O-(3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)hexopyranoside Missing Value Missing Value 2585987 Missing Value Missing Value 812433 iso (4E,15-methyl-d16:1) sphingosine_RT1 Missing Value 96246740 Missing Value Missing Value 3754273 673190 PC(4:0/18:1(9Z)) 4248549 7055688 2267722 3135731 4652199 2954100 Fosphenytoin 1487935 Missing Value Missing Value Missing Value Missing Value Missing Value 6alpha-Glucuronosylhyodeoxycholate_RT1 1254207 Missing Value Missing Value Missing Value Missing Value Missing Value 1-(5-Fluoropentyl)-N-(naphthalen-1-yl)-1H-pyrrolo[3,2-c]pyridine-3-carboxamide Missing Value Missing Value 10380180 Missing Value 1951191 2102769 5b-Cyprinol sulfate_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 7030494 Bolasterone 1110781 Missing Value Missing Value Missing Value Missing Value Missing Value Crotarin Missing Value Missing Value Missing Value Missing Value Missing Value 3025248 N-palmitoyl glutamic acid_RT2 60864060 Missing Value Missing Value 116205200 Missing Value 270829100 Pseudomonine_RT2 Missing Value 1116875 Missing Value Missing Value Missing Value Missing Value Tryptophanamide 495512 40583 1791494 Missing Value Missing Value 330924 18-acetoxy-PGF2alpha-11-acetate Missing Value Missing Value Missing Value 3561660 Missing Value Missing Value 1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT5 Missing Value Missing Value Missing Value Missing Value Missing Value 135258800 PC(O-18:2(9Z,12Z)/2:0) 8037639 13493850 6484461 7117256 8049270 5126627 Sphingofungin E Missing Value Missing Value Missing Value Missing Value Missing Value 1701379 4-Methyl-5-thiazoleethanol Missing Value Missing Value Missing Value Missing Value Missing Value 13079050 MEXICANOLIDE_RT1 1324707 1028609 Missing Value Missing Value Missing Value 7837007 PI(20:0/0:0) Missing Value Missing Value Missing Value Missing Value Missing Value 3020373 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT2 887056600 Missing Value Missing Value 773066700 Missing Value Missing Value His Val Leu Lys 214523 Missing Value 8779042 Missing Value Missing Value Missing Value Neuromedin B (1-3) Missing Value 162136200 12756390 Missing Value Missing Value 257869 ergosteryl oleate_RT2 Missing Value Missing Value 3748597 Missing Value Missing Value Missing Value [(6-Chloro-3-pyridazinyl)sulfanyl]acetic acid 1358055000 1362243000 1354330000 1362847000 1361226000 1329440000 PC(2:0/18:1(9Z))_RT1 6951625 13260770 6663638 6234015 8356919 6412753 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid 1933928 Missing Value Missing Value Missing Value 365288 Missing Value 3-Chlorobenzoic acid 14322620 11125060 1331643 7938715 3234603 1789764 Dichlorophen 3630772 2908019 1142688 2299560 1335533 1357760 ergosteryl oleate_RT3 77290210 Missing Value Missing Value 58153070 64280920 28330850 2-Heptylbenzothiazole_RT2 954987 445935 Missing Value 41011 Missing Value Missing Value N'-Acetyl-4-bromobenzohydrazide 2561186 19892130 8944886 105628700 9515941 109140700 8-Epiiridotrial glucoside Missing Value 36351440 Missing Value Missing Value Missing Value Missing Value Pipecuronium Missing Value 12585040 Missing Value 2238249 1370843 Missing Value LysoPC(18:4(6Z,9Z,12Z,15Z))_RT2 Missing Value 2015409 Missing Value Missing Value Missing Value Missing Value (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol Missing Value Missing Value 9732780 Missing Value Missing Value Missing Value PC(O-16:0/3:1(2E)) 2226948 845845 11341660 38986 Missing Value Missing Value meta-O-Dealkylated flecainide_RT4 3200157 589756 577019 Missing Value Missing Value 2903422 Enprofylline_RT2 71529790 Missing Value 24646950 63781910 45971170 23699370 Campesteryl alpha-linolenate_RT4 926228 261004 Missing Value Missing Value Missing Value Missing Value 4-Butyl-N-(tert-butyl)benzenesulfonamide 1399057 1420211 16815840 907957 662786 6867500 N2-Fructopyranosylarginine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 6539630 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) Missing Value Missing Value 7200438 Missing Value Missing Value Missing Value PS(12:0/14:1(9Z)) Missing Value 2013600 Missing Value Missing Value 1051475 Missing Value Pyrifenox 934125 1470878 Missing Value Missing Value Missing Value Missing Value Asp-Lys-Lys 528909 930158 8865795 Missing Value Missing Value Missing Value N-palmitoyl threonine_RT2 123883900 Missing Value 61819 Missing Value Missing Value 516060 Nedocromil Missing Value 13285440 Missing Value Missing Value Missing Value Missing Value N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate 1842557 Missing Value Missing Value Missing Value 1115548 Missing Value 3-Oxohexadecanoic acid glycerides_RT2 3285277 Missing Value Missing Value Missing Value Missing Value Missing Value PG(22:4(7Z,10Z,13Z,16Z)/0:0) Missing Value 4770779 Missing Value Missing Value 874494 Missing Value PS(12:0/0:0)_RT1 Missing Value 37044 2974108 Missing Value Missing Value 3449908 Dihydroceramide C2 1335583 115561 Missing Value Missing Value Missing Value Missing Value CerP(d18:1/8:0) 433014 Missing Value Missing Value Missing Value Missing Value Missing Value 5-(Allylamino)-1,3,4-thiadiazole-2(3H)-thione 104510100 90846800 61305300 86676720 68240550 61313040 Ser-Lys_RT2 476731 Missing Value Missing Value Missing Value Missing Value 5864641 PG(6:0/6:0)_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 34971710 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT3 Missing Value 60359480 Missing Value Missing Value Missing Value Missing Value (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside Missing Value Missing Value 8555619 Missing Value Missing Value Missing Value Cluster of CELECOXIB 20129190 725026 Missing Value Missing Value Missing Value 1365402 CELECOXIB 20129190 725026 Missing Value Missing Value Missing Value 1365402 Phe4Cl-Gly-OH 1436462 Missing Value Missing Value Missing Value Missing Value Missing Value gamma-CEHC Glc_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 3949389 N-acetylaspartate 2339022 973605 Missing Value 7530502 Missing Value Missing Value meta-O-Dealkylated flecainide_RT2 10331280 2178297 1098717 Missing Value 2349784 3672989 Ile-Gln 2584437 Missing Value 766683 Missing Value 800320 Missing Value 3-Hydroxy-1-phenyl-1-octadecanone 23875900 3543044 36315690 3198819 9257010 Missing Value LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))_RT1 Missing Value 26313430 Missing Value Missing Value Missing Value 13122360 Edulisin I_RT2 7129668 Missing Value Missing Value Missing Value Missing Value Missing Value gamma-CEHC Glc_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 16517200 Psychosine_RT2 1679971 Missing Value Missing Value Missing Value Missing Value Missing Value 7-Aminomethyl-7-carbaguanine_RT3 14939170 Missing Value Missing Value Missing Value Missing Value Missing Value 3-(2-Hydroxy-4-oxo-1(4H)-pyrimidinyl)propanoic acid Missing Value Missing Value 10511690 Missing Value Missing Value Missing Value HYDROCORTISONE PHOSPHATE 764430 115528 Missing Value 11494340 348429 1687580 FKGK 11 13416960 7970051 6189839 10410450 11545510 28591900 Hexacosanedioic acid_RT3 699943900 Missing Value 377139300 Missing Value Missing Value Missing Value Tyramine-O-sulfate Missing Value 1472722 Missing Value Missing Value Missing Value Missing Value 3,4-Dihydroxyrottlerin Missing Value 843690 Missing Value Missing Value Missing Value Missing Value 2,3,4,5-Tetrahydro-1,4-benzothiazepine 221079900 Missing Value Missing Value 184092300 127914100 Missing Value 12H-Isoindolo[2,1-a]perimidin-12-one Missing Value 1257519 Missing Value Missing Value Missing Value 6535876 Tryptophyl-Hydroxyproline_RT2 Missing Value 26070370 Missing Value Missing Value Missing Value Missing Value PC(0:0/18:1(9Z))_RT1 11879120 18188510 11212840 11824840 11938100 8910959 DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1707392 Missing Value Missing Value Missing Value Missing Value Missing Value PC(18:1(9E)/2:0)_RT2 7728070 13049100 6438405 6589608 9001457 6300508 2-Anilino-2-oxoethyl 3-methoxybenzoate Missing Value 23033500 Missing Value Missing Value Missing Value 2813889 Methomyl 148801200 294680800 214503000 186395500 179751700 509523000 Asp Glu Thr Asp Missing Value 1387707 Missing Value Missing Value Missing Value Missing Value 1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3_RT3 Missing Value 9383583 38151910 Missing Value Missing Value Missing Value 16:3 Cholesteryl ester 68232160 181475000 1405004 473580800 892125800 775304000 Phe Asp Arg Asp Missing Value Missing Value 1891996 Missing Value 4535541 409385 Gluten exorphin A5_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2562122 Polysorbate 60 2943209 Missing Value Missing Value Missing Value 788752 Missing Value Neofusapyrone 1153676 Missing Value Missing Value Missing Value Missing Value Missing Value Ureidopropionic acid 6937229 61386 Missing Value Missing Value Missing Value Missing Value Tyr Ser Arg 1092556 129839 Missing Value Missing Value Missing Value Missing Value 3-Methylbuphedrone 1263985 496665 Missing Value 36121 Missing Value Missing Value Glu-Glu_RT2 1580692 Missing Value Missing Value Missing Value Missing Value Missing Value 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde 126316100 99410710 16067800 68011220 28908380 31858080 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid 2310397 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Pentylfuran n 1078144 338109 Missing Value Missing Value Missing Value Missing Value Arg Thr Leu 826469 Missing Value Missing Value Missing Value Missing Value Missing Value 5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one Missing Value 696663 7014702 638204 127885 313208 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT5 3009571 Missing Value Missing Value Missing Value Missing Value 128707 Janthitrem G Missing Value Missing Value 7515015 Missing Value Missing Value Missing Value S-Propyl 1-propanesulfinothioate_RT4 Missing Value Missing Value 170140700 Missing Value Missing Value Missing Value Aldobiouronic acid D3 1391223 3511835 482821 383594 207948 2256974 Lactosamine_RT3 1714692 Missing Value Missing Value Missing Value Missing Value Missing Value 8-(Hydroxymethyl)-4,11b-dimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalen-4-ol 1417815 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Heptyl-4,5-dimethylthiazole 508306000 434710200 191142300 437398900 310973600 210748200 D-erythro-Sphingosine C-15_RT1 888757 Missing Value 216391 Missing Value Missing Value Missing Value meta-O-Dealkylated flecainide_RT5 4845334 Missing Value Missing Value Missing Value 1361484 Missing Value 3-tert-butyl-3-butenoic acid_RT1 4201981 2402065 Missing Value 1487578 59892 216725 Dextrorphan O-glucuronide Missing Value Missing Value 2048017 Missing Value Missing Value Missing Value N-Undecanoylglycine 1028469 308848 Missing Value 127441 Missing Value Missing Value 20-fluoro-9Z-eicosenoic acid 1953185 Missing Value Missing Value Missing Value Missing Value 7450251 Edulisin I_RT1 9236806 Missing Value Missing Value Missing Value Missing Value Missing Value 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT1 Missing Value 3178070 2325486 Missing Value Missing Value Missing Value Ketoleucine 11930710 Missing Value Missing Value Missing Value Missing Value 5386540 PyroGlu-Pro_RT2 Missing Value Missing Value 3718896 400581 Missing Value Missing Value PS(20:3(8Z,11Z,14Z)/0:0) 1794086 485726 Missing Value Missing Value 1046654 615897 Lettowianthine 15762 2893636 5102895 Missing Value Missing Value Missing Value Cluster of N-Acetylcadaverine_RT3 161472400 12964870 18268240 5617156 4039734 1276629 N-Acetylcadaverine_RT3 159221400 11590410 Missing Value 5536303 Missing Value Missing Value Zilpaterol 161472400 12964870 18268240 5617156 4039734 1276629 meta-O-Dealkylated flecainide_RT7 11226840 Missing Value Missing Value Missing Value Missing Value 244532 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT2 3167622 Missing Value Missing Value Missing Value Missing Value Missing Value Neopetasitenine Missing Value 136631 7507543 Missing Value Missing Value 4298213 Ala Ala Ile 529136 Missing Value 424208 Missing Value Missing Value Missing Value 1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3_RT2 530894 43130850 89226690 Missing Value Missing Value 14802380 Tridihexethyl_RT2 1615267 Missing Value Missing Value Missing Value 186312 Missing Value Arachidonyl carnitine 3194751 7791774 10543550 4386315 285369 3630892 Phenyl 5-methyl-3-isoxazolylcarbamate Missing Value 13571270 Missing Value Missing Value Missing Value Missing Value 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT2 3366730 Missing Value Missing Value Missing Value 1181038 Missing Value PGF2.alpha. diethyl amide_RT3 1087447 Missing Value Missing Value Missing Value Missing Value Missing Value Hexacosanedioic acid_RT2 Missing Value 645171600 Missing Value 655428700 535420400 Missing Value Glycine, N,N'-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)- 885544 Missing Value Missing Value Missing Value Missing Value Missing Value 11S-HpODE_RT2 1111185 649660 Missing Value 71178 Missing Value Missing Value Hericenone B 804913 Missing Value 6110484 Missing Value Missing Value Missing Value Oleoyl glycine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 6344776 Scilliroside_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 17484680 24S-OH-7-DHC_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 6245669 Stigmast-22-ene-3,6-dione 1113833 334201 4242023 Missing Value Missing Value 18642170 Dihydroneopterin triphosphate Missing Value 1733120 Missing Value Missing Value Missing Value Missing Value 5-(Amidinoamino)-2-amino-N-(2-naphthyl)pentanamide_RT1 Missing Value 2502036 Missing Value Missing Value Missing Value Missing Value N-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate 1900109 Missing Value Missing Value Missing Value Missing Value Missing Value Melatonin glucuronide Missing Value Missing Value 13043230 Missing Value Missing Value Missing Value Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 757028 26173 Missing Value Missing Value Missing Value Missing Value (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid 8909247 7262767 5171016 7990230 7057865 5317022 gamma-CEHC Glc_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 5251340 PC(O-18:1(1E)/0:0) 690914 Missing Value Missing Value Missing Value Missing Value Missing Value Leu Gly Phe Missing Value 22011300 70737920 Missing Value Missing Value 19878460 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT6 253193700 240594500 218740700 256105400 246450800 214203100 Ketobemidone 113435 Missing Value 2703351 Missing Value Missing Value Missing Value Hexacosanedioic acid_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 434921200 7alpha,8alpha-Dihydroxycalonectrin Missing Value 45045880 Missing Value Missing Value Missing Value Missing Value PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 2260044 4745187 3674671 3766726 182582 3470789 LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))_RT2 Missing Value Missing Value 1822413 Missing Value Missing Value Missing Value DMAPP (ammonium salt) Missing Value Missing Value Missing Value Missing Value Missing Value 23608760 S-Farnesyl Thioacetic Acid 1492530 962460 Missing Value 510779 Missing Value Missing Value 7-Hydroxy-10-(2-hydroxypropan-2-yl)-2,2a,4,7b,13a-pentamethyl-6-oxo-2a,3,4,6,7,7a,7b,8,9,10,11a,12,13,13a-tetradecahydro-2H-oxeto[2',3':1,5]cyclopenta[1,2-h]pyrano[3,2-a]xanthene-3,8-diyl diacetate Missing Value 1299524 2260136 Missing Value Missing Value 321021800 PG(12:0/0:0) Missing Value 3012739 Missing Value Missing Value Missing Value Missing Value 13-Deoxydaunorubicin Missing Value Missing Value Missing Value Missing Value Missing Value 23431890 Hydroxylated N-acetyl desmethyl frovatriptan_RT2 Missing Value 5142745 Missing Value Missing Value Missing Value Missing Value Cassiastearoptene_RT2 3788434 2712386 Missing Value 993454 Missing Value Missing Value N-palmitoyl-D-sphingosyl-1-(2-aminoethyl)phosphonate 1371313 Missing Value Missing Value Missing Value Missing Value Missing Value Eriosemaone C Missing Value Missing Value 11338460 1579577 Missing Value Missing Value 3'-Hydroxy-T2-triol Missing Value Missing Value Missing Value Missing Value Missing Value 11401060 Vitamin K1 885458 Missing Value Missing Value Missing Value Missing Value Missing Value 2-deoxyecdysone 22-phosphate 1780122 Missing Value Missing Value Missing Value Missing Value Missing Value tachysterol3_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 4889112 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT4 3574776 94134 Missing Value Missing Value Missing Value 388017 (+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 6337014 Missing Value Missing Value 761953 Missing Value Missing Value (+/-)-erythro-Isoleucine_RT5 Missing Value 44458510 13403990 31391380 18594490 14430840 4-Amino-3-chloro-N-[2-(diethylamino)ethyl]benzamide 977113 514893 Missing Value 77303 Missing Value Missing Value Ala-Glu_RT2 Missing Value Missing Value 1929000 Missing Value Missing Value Missing Value Dehydroisocoproporphyrinogen_RT2 63972 Missing Value 78055770 1036040 23309080 1274598 5-Hydroxy-2,3-dimethoxyphenyl 4-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside 320580 6640143 Missing Value 2802284 Missing Value Missing Value PA(19:3(10Z,13Z,16Z)/0:0)_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 6247589 Misoprostol (free acid)-d5 8279062 Missing Value Missing Value 616334 Missing Value 6592314 Gestodene 1633516 981104 Missing Value 439674 Missing Value Missing Value Methyl 3-methyl-1-butenyl disulfide_RT2 Missing Value 209836200 118603800 Missing Value Missing Value 143374900 Phenylalanyl-Threonine_RT2 2627526 2229321 9253006 Missing Value Missing Value 11667220 N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) Missing Value Missing Value 3759078 Missing Value Missing Value 835369 Thieno[2,3-d]pyrimidin-4-ol 4231649 1746833 Missing Value Missing Value Missing Value Missing Value Zanthodioline Missing Value Missing Value 6151749 Missing Value Missing Value 418795 3alpha,12alpha-Dihydroxy-15-oxo-5beta-chol-8(14)-en-24-oic Acid_RT2 489495 2783786 711472 Missing Value Missing Value 4368772 CerP(d18:0/16:0) 578517800 489127000 443604100 Missing Value 506259700 Missing Value Brassilexin 52236230 17531180 Missing Value 6395666 Missing Value Missing Value 3-Oxohexadecanoic acid glycerides_RT1 3676883 2100125 10436390 Missing Value Missing Value 2347819 24Z-ethylidene-cholest-5-en-3-ol 665016 1012137 2388707 Missing Value Missing Value 3278571 Diketospirilloxanthin/ 2,2'-Diketospirilloxanthin 1669963 856479 119578 Missing Value Missing Value 940424 Colnelenic acid Missing Value Missing Value Missing Value Missing Value 5098213 Missing Value Dichloroacetic acid 1627356 4364299 Missing Value 1415289 Missing Value Missing Value Ceanothenic acid 5812492 4120086 1609741 2928953 3734375 2414349 3,4-Dihydroxy-tamoxifen 3343372 1345444 Missing Value 1409919 2605509 217884 N-Acetylphenylalanylvaline 877041 384169 Missing Value Missing Value Missing Value Missing Value Dammaradienol 2792532 Missing Value 523618 Missing Value Missing Value Missing Value N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine_RT1 Missing Value 107388 Missing Value Missing Value Missing Value 2477640 15beta-hydroxycholestene _RT2 3503282 3435219 14231630 240263 Missing Value 22988630 2,3-Epoxymenaquinone Missing Value 3894953 48849260 Missing Value Missing Value 30501 1-(3-Methylbutanoyl)-6-apiosylglucose Missing Value 2723045 Missing Value Missing Value Missing Value Missing Value farnesyl triphosphate Missing Value Missing Value Missing Value 3031077 Missing Value 484450 Methyl 4-chloro-1H-indole-3-acetate_RT1 15904600 6998148 Missing Value 9857641 123628 Missing Value 4-Chloro-8-fluoroquinazoline 20264990 16468670 5041469 11674310 5960718 6404696 6-Hydroxypentadecanedioic acid 153307400 Missing Value Missing Value 146351300 61733740 16027650 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT1 3615782 Missing Value Missing Value Missing Value Missing Value Missing Value LysoPC(20:4(8Z,11Z,14Z,17Z)) Missing Value 4528768 Missing Value Missing Value 108720 Missing Value 4-sec-Butylmorpholine 11507550 9745216 6338120 8285209 6979379 6622188 Lys Thr Ser Asp 1390309 Missing Value Missing Value Missing Value Missing Value 540763 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 6018993 17178 Missing Value Missing Value Missing Value Missing Value 4-Amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol 5631155 Missing Value Missing Value Missing Value Missing Value 22318900 Euchrenone b4 2059839 569108 Missing Value Missing Value Missing Value Missing Value Ile Val Ser Lys 709709 216628 Missing Value Missing Value Missing Value Missing Value 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid Missing Value 7111382 Missing Value Missing Value 8970487 3392262 L-Alaninamide, N-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-methyl-L-valyl-N-(2-aminoethyl)- 1955522 760858 Missing Value 571775 Missing Value 2481746 Oenanthoside A 3348173 173917 Missing Value Missing Value 984941 Missing Value 8-Acetyl-T2 tetrol 2833529 1081027 Missing Value 235632 Missing Value 4664884 9-tridecynoic acid Missing Value 1452275 Missing Value Missing Value 111430 2460172 6-Aminosaccharin 5007156 3912784 1966626 3134038 2407361 2173359 beta-oxymorphol_RT2 Missing Value 612982 3367045 1486436 Missing Value 876333 Gentamicin_RT2 1565558 562766 Missing Value 391296 Missing Value Missing Value PA(18:3(6Z,9Z,12Z)/0:0)_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 15985710 N,N-Diallyl-N'-phenylthiourea 540732 26252 Missing Value Missing Value Missing Value Missing Value MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ID Score Mass Accuracy Score Isotopic Distribution Score MS2 Score XIC Score RT Match Accession Number Molecular Formula Molecular Weight Retention Time (min) Cluster of Blood Group A Trisaccharide_RT1 0.989 0.96 0.99 0.99 0.99 FALSE CASNO:49777-13-1 C 20H 35NO 15 529.2 2.05 Blood Group A Trisaccharide_RT1 0.989 0.96 0.99 0.99 0.99 FALSE CASNO:49777-13-1 C 20H 35NO 15 529.2 2.05 Blood Group H Trisaccharide_RT1 0.986 0.96 0.99 0.98 0.99 FALSE CASNO:60797-31-1 C 20H 35NO 15 529.2 2.13 Lewis X trisaccharide_RT1 0.984 0.96 0.99 0.98 0.99 FALSE CASNO:71208-06-5 C 20H 35NO 15 529.2 2.07 Lewis A trisaccharide_RT1 0.98 0.96 0.99 0.96 0.99 FALSE CASNO:56570-03-7 C 20H 35NO 15 529.2 2.08 tert-Butyl 4-(2-chloropyrimidin-4-yl)piperazine-1-carboxylate 0.976 0.99 0.99 FALSE CASNO:221050-88-0 C 13H 19ClN 4O 2 298.1 2.16 Gln Glu Tyr 0.975 0.89 0.99 0.99 FALSE INCHIKEY:JHPFPROFOAJRFN-IHRRRGAJSA-N C 19H 26N 4O 8 438.2 2.15 Glu Gln Tyr 0.973 0.89 0.99 0.99 FALSE INCHIKEY:HUFCEIHAFNVSNR-IHRRRGAJSA-N C 19H 26N 4O 8 438.2 2.17 Methyl morroniside 0.972 0.98 0.76 FALSE CASNO:41679-97-4 C 18H 28O 11 420.2 2.04 Trp Ser Gln 0.97 0.89 1 FALSE INCHIKEY:KXFYAQUYJKOQMI-QEJZJMRPSA-N C 19H 25N 5O 6 419.2 2.02 Trp Asn Thr 0.969 0.89 0.97 FALSE INCHIKEY:BXKWZPXTTSCOMX-AQZXSJQPSA-N C 19H 25N 5O 6 419.2 2.07 Ser Trp Gln 0.966 0.89 1 FALSE INCHIKEY:FZNNGIHSIPKFRE-QEJZJMRPSA-N C 19H 25N 5O 6 419.2 2.02 Thr Asp Trp 0.966 0.89 1 FALSE INCHIKEY:VUKVQVNKIIZBPO-HOUAVDHOSA-N C 19H 24N 4O 7 420.2 2.1 Gly Gly Gly Gly Val 0.965 0.88 0.97 1 FALSE INCHIKEY:PMLUELHELDZRGR-LBPRGKRZSA-N C 13H 23N 5O 6 345.2 2.08 6-({[6-tert-Butyl-3-(methoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid 0.961 0.87 1 FALSE CASNO:473445-48-6 C 22H 29NO 5S 419.2 2.08 tert-Butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate 0.961 0.99 0.99 FALSE CASNO:492431-11-5 C 13H 19ClN 4O 2 298.1 2.19 Gln Gln Ala 0.96 0.88 0.97 0.99 FALSE INCHIKEY:LPYPANUXJGFMGV-FXQIFTODSA-N C 13H 23N 5O 6 345.2 2.14 Trp Gln Ser 0.958 0.89 0.97 FALSE INCHIKEY:AWYXDHQQFPZJNE-QEJZJMRPSA-N C 19H 25N 5O 6 419.2 2.08 Ser Glu Trp 0.958 0.89 1 FALSE INCHIKEY:BRIZMMZEYSAKJX-QEJZJMRPSA-N C 19H 24N 4O 7 420.2 2.03 Thr Trp Asp 0.958 0.89 0.99 FALSE INCHIKEY:KHTIUAKJRUIEMA-HOUAVDHOSA-N C 19H 24N 4O 7 420.2 2.11 .beta.-D-Glucopyranoside, 4-[(2,3-dihydroxy-3-methyl-1-oxobutoxy)methyl]phenyl 0.957 0.98 0.95 FALSE CASNO:321722-02-5 C 18H 26O 10 402.2 2.07 Ala Gln Gln 0.955 0.88 0.97 0.9 FALSE INCHIKEY:RXTBLQVXNIECFP-FXQIFTODSA-N C 13H 23N 5O 6 345.2 2 2-Amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile 0.953 0.81 0.99 FALSE CASNO:119825-08-0 C 19H 13N 3O 299.1 2.05 Gln Tyr Glu 0.953 0.89 0.99 0.9 FALSE INCHIKEY:WIMVKDYAKRAUCG-IHRRRGAJSA-N C 19H 26N 4O 8 438.2 2.08 Tyr Glu Gln 0.953 0.89 0.99 0.94 FALSE INCHIKEY:WAPFQMXRSDEGOE-IHRRRGAJSA-N C 19H 26N 4O 8 438.2 2.16 Tyr His Thr 0.951 0.89 0.9 FALSE INCHIKEY:CVXURBLRELTJKO-BWAGICSOSA-N C 19H 25N 5O 6 419.2 2.07 Ala His Thr 0.945 0.88 0.97 0.9 FALSE INCHIKEY:NJWJSLCQEDMGNC-MBLNEYKQSA-N C 13H 21N 5O 5 327.2 2.07 Thr His Ala 0.945 0.88 0.97 0.46 FALSE INCHIKEY:SIMKLINEDYOTKL-MBLNEYKQSA-N C 13H 21N 5O 5 327.2 2.07 Gln Ala Gln 0.945 0.88 0.97 0.89 FALSE INCHIKEY:NNQHEEQNPQYPGL-FXQIFTODSA-N C 13H 23N 5O 6 345.2 2.01 Val Asn Asn 0.945 0.88 0.97 0.55 FALSE INCHIKEY:BYOHPUZJVXWHAE-BYULHYEWSA-N C 13H 23N 5O 6 345.2 2.04 His Thr Tyr 0.936 0.89 0.46 FALSE INCHIKEY:DEMIXZCKUXVEBO-BWAGICSOSA-N C 19H 25N 5O 6 419.2 2.07 4-(Phenylthio)benzenemethanol 0.923 0.72 0.96 0.95 FALSE CASNO:6317-56-2 C 13H 12OS 216.1 1.98 (2-Methoxyphenyl)-N-(2-thienylmethyl)methanamine 0.923 0.72 0.96 0.99 FALSE CASNO:869947-86-4 C 13H 15NOS 233.1 2.02 Benzenesulfonamide, 4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]- 0.922 0.7 1 FALSE CASNO:444722-95-6 C 18H 22N 6O 3S 402.1 2.03 2-Methylglutaric acid_RT1 0.922 1 0.99 0.88 1 FALSE CASNO:18069-17-5 C 6H 10O 4 146.1 2.25 2,7-Diamino-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile_RT1 0.922 0.71 0.97 FALSE CASNO:111861-40-6 C 16H 12FN 3O 281.1 2.02 Methyl 4-hydroxy-3,5-dimethoxybenzoate_RT2 0.917 1 0.77 0.99 FALSE CASNO:884-35-5 C 10H 12O 5 212.1 2.08 Prohexadione 0.917 1 0.77 0.99 FALSE CASNO:88805-35-0 C 10H 12O 5 212.1 2.14 Morusin 0.915 0.66 1 FALSE HMDB:HMDB36631 C 25H 24O 6 420.2 2.09 Auricalasin 0.915 0.66 0.99 FALSE CASNO:60297-37-2 C 25H 24O 6 420.2 2.13 Adipic acid_RT1 0.913 1 0.99 0.85 0.99 FALSE CASNO:124-04-9 C 6H 10O 4 146.1 2.25 Eudesmic acid 0.912 1 0.77 0.99 FALSE CASNO:118-41-2 C 10H 12O 5 212.1 2.08 Pomiferin 0.912 0.66 0.99 FALSE CASNO:572-03-2 C 25H 24O 6 420.2 2.16 Auriculatin 0.912 0.66 0.99 FALSE CASNO:20387-73-9 C 25H 24O 6 420.2 2.13 3-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one 0.91 0.66 0.99 FALSE CASNO:1083193-28-5 C 25H 24O 6 420.2 2.11 Vanillactic acid 0.907 1 0.77 0.95 FALSE HMDB:HMDB00913 C 10H 12O 5 212.1 2.08 2-Acetamido-2-deoxy-3-O-(.alpha.-L-fucopyranosyl)-D-glucopyranose_RT1 0.902 0.99 0.85 0.86 0.88 FALSE CASNO:209977-50-4 C 14H 25NO 10 367.1 2.01 Tyramine_RT1 0.899 1 0.92 0.86 0.95 FALSE CASNO:51-67-2 C 8H 11NO 137.1 2.08 Propyl gallate 0.897 1 0.77 0.72 FALSE HMDB:HMDB33835 C 10H 12O 5 212.1 2.08 4-Methylthioamphetamine 0.896 0.66 0.93 1 FALSE CASNO:14116-06-4 C 10H 15NS 181.1 2.08 9-Ketofluprostenol 0.895 0.58 0.9 0.99 FALSE CASNO:156406-33-6 C 23H 27F 3O 6 456.2 2.07 15-Ketofluprostenol 0.895 0.58 0.9 0.99 FALSE INCHIKEY:KWTWHYQJNRDZOJ-XXAASLTGSA-N C 23H 27F 3O 6 456.2 2.08 11-keto Fluprostenol 0.895 0.58 0.9 0.99 FALSE INCHIKEY:MDMHJAKZGBRYTF-SZLQIFTDSA-N C 23H 27F 3O 6 456.2 2.1 15-keto Fluprostenol 0.895 0.58 0.9 0.99 FALSE INCHIKEY:KWTWHYQJNRDZOJ-VOBCBPOZSA-N C 23H 27F 3O 6 456.2 2.1 Lobaric acid 0.888 0.71 0.81 1 FALSE CASNO:522-53-2 C 25H 28O 8 456.2 2.07 Dehydroaustinol 0.888 0.71 0.81 0.99 FALSE CASNO:82893-33-2 C 25H 28O 8 456.2 2.06 9a-Hydroxy-2,2,6,8,10,12b-hexamethyl-15-methylidene-6a,9a,10,12b,13,13a-hexahydro-7H-6,13-epoxy-8,12a-methanofuro[3',4':6,7]oxireno[3,4]heptaleno[3,2-c]pyran-4,9,12(6H,8H)-trione 0.888 0.71 0.81 0.99 FALSE INCHIKEY:ZKFPZHCUDJBDJO-UHFFFAOYSA-N C 25H 28O 8 456.2 2.09 Thr-Pro 0.887 1 0.95 1 0.95 FALSE CASNO:46398-79-2 C 9H 16N 2O 4 216.1 2.08 Ala-Pro 0.887 1 0.94 1 0.97 FALSE CASNO:13485-59-1 C 8H 14N 2O 3 186.1 2.08 4-[3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid 0.886 0.7 0.81 0.99 FALSE CASNO:1083202-34-9 C 25H 26O 7 438.2 2.11 Suxibuzone 0.885 0.66 0.82 1 FALSE CASNO:27470-51-5 C 24H 26N 2O 6 438.2 2.06 Brasiliamide A 0.885 0.66 0.82 1 FALSE CASNO:474974-21-5 C 24H 26N 2O 6 438.2 2.08 Methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate 0.884 0.7 0.81 0.97 FALSE CASNO:913690-69-4 C 25H 26O 7 438.2 2.03 Trp His Asp 0.882 0.56 0.9 0.89 FALSE INCHIKEY:OTWIOROMZLNAQC-XIRDDKMYSA-N C 21H 24N 6O 6 456.2 2.02 Benzoic acid, 2-[3-(3,7-dimethyl-2,6-octadien-1-yl)-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxy- 0.882 0.7 0.81 0.77 FALSE CASNO:1083202-35-0 C 25H 26O 7 438.2 2.06 PF-3845 0.881 0.65 0.83 0.99 FALSE INCHIKEY:NBOJHRYUGLRASX-UHFFFAOYSA-N C 24H 23F 3N 4O 2 456.2 2.1 Aripiprazole 0.88 0.61 1 FALSE CASNO:129722-12-9 C 23H 27Cl 2N 3O 2 447.1 2.07 Lactodifucotetraose_RT1 0.879 0.94 0.97 0.94 FALSE HMDB:HMDB06587 C 24H 42O 19 634.2 2.08 Desmethylolanzapine 0.878 0.51 1 FALSE CASNO:161696-76-0 C 16H 18N 4S 298.1 2.08 Tyr Gln Glu 0.878 0.89 0.99 0.9 FALSE INCHIKEY:IYHNBRUWVBIVJR-IHRRRGAJSA-N C 19H 26N 4O 8 438.2 2.07 Ascofuranone 0.877 0.53 0.99 FALSE CASNO:38462-04-3 C 23H 29ClO 5 420.2 2.18 N-Phenyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine 0.875 0.51 1 FALSE CASNO:145448-31-3 C 16H 15N 3S 281.1 2.03 His His Tyr 0.875 0.55 0.9 0.9 FALSE INCHIKEY:QPSCMXDWVKWVOW-BZSNNMDCSA-N C 21H 25N 7O 5 455.2 2.02 His Thr Ala 0.87 0.88 0.97 0.42 FALSE INCHIKEY:BRQKGRLDDDQWQJ-MBLNEYKQSA-N C 13H 21N 5O 5 327.2 2.07 Asn Val Asn 0.87 0.88 0.97 0.55 FALSE INCHIKEY:MJIJBEYEHBKTIM-BYULHYEWSA-N C 13H 23N 5O 6 345.2 2.01 Asp Trp His 0.867 0.56 0.9 0.55 FALSE INCHIKEY:IHZFGJLKDYINPV-XIRDDKMYSA-N C 21H 24N 6O 6 456.2 2.02 Trp Asp His 0.867 0.56 0.9 0.89 FALSE INCHIKEY:MWHOLXNKRKRQQH-XIRDDKMYSA-N C 21H 24N 6O 6 456.2 2.08 Rutinose_RT1 0.867 0.98 0.99 0.64 0.99 FALSE CASNO:90-74-4 C 12H 22O 10 326.1 2.11 Gln Ala Glu Asp_RT2 0.867 0.89 0.69 0.89 FALSE INCHIKEY:MPIUUDJBBDAEDC-XKNYDFJKSA-N C 17H 27N 5O 10 461.2 2.03 Asn Trp His 0.865 0.55 0.9 0.89 FALSE INCHIKEY:JPSODRNUDXONAS-XIRDDKMYSA-N C 21H 25N 7O 5 455.2 2.08 His Trp Asn 0.865 0.55 0.9 0.89 FALSE INCHIKEY:FONIDUOGWNWEAX-XIRDDKMYSA-N C 21H 25N 7O 5 455.2 2.08 Tyr His His 0.865 0.55 0.9 0.9 FALSE INCHIKEY:LFCQXIXJQXWZJI-BZSNNMDCSA-N C 21H 25N 7O 5 455.2 2.07 His Tyr His 0.865 0.55 0.9 0.79 FALSE INCHIKEY:QTMKFZAYZKBFRC-BZSNNMDCSA-N C 21H 25N 7O 5 455.2 2.07 N-Benzoyl-N'-[4-(dimethylamino)phenyl]thiourea 0.863 0.51 0.89 FALSE CASNO:6281-64-7 C 16H 17N 3OS 299.1 2.03 Neohesperidose_RT1 0.862 0.98 0.99 0.62 0.99 FALSE CASNO:17074-02-1 C 12H 22O 10 326.1 2.08 prednisone 0.86 0.71 0.73 0.99 FALSE CASNO:53-03-2 C 21H 26O 5 358.2 2.05 11.beta.,16.alpha.,17.alpha.,21-Tetrahydroxypregna-1,4-diene-3,20-dione 0.86 0.71 0.73 0.99 FALSE CASNO:13951-70-7 C 21H 28O 6 376.2 2.06 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol 0.86 0.71 0.73 0.99 FALSE CASNO:1083193-29-6 C 21H 26O 5 358.2 2.04 2-(Hydroxymethyl)-2,4a,7,10b-tetramethyl-1a,2a,4,4a,10,10a,10b,11a-octahydro-2H,7H-[1]benzoxireno[3,4-f]pyrano[2,3-b]chromene-9,11(3H,8H)-dione 0.86 0.71 0.73 0.99 FALSE CASNO:2108816-80-2 C 21H 28O 6 376.2 2.08 Met Ala Arg 0.86 0.66 0.82 0.92 FALSE INCHIKEY:MVQGZYIOMXAFQG-GUBZILKMSA-N C 14H 28N 6O 4S 376.2 1.97 4-Hydroxy-6-[1-[1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]ethyl]-3-methylpyran-2-one 0.856 0.71 0.73 0.99 FALSE CASNO:2108497-08-9 C 21H 26O 5 358.2 2.19 Isovaline_RT2 0.856 0.99 0.8 1 1 FALSE CASNO:595-39-1 C 5H 11NO 2 117.1 2.08 4-(Dimethylamino)benzaldehyde N-phenylthiosemicarbazone 0.856 0.51 1 FALSE CASNO:22043-39-6 C 16H 18N 4S 298.1 2.07 Asn Met Leu 0.852 0.56 0.8 0.99 FALSE INCHIKEY:AEZCCDMZZJOGII-DCAQKATOSA-N C 15H 28N 4O 5S 376.2 2.05 Tyr Ser Asn Arg 0.851 0.57 0.79 0.9 FALSE INCHIKEY:OZBLPBBGMPQJIH-VGWMRTNUSA-N C 22H 34N 8O 8 538.2 2.02 ferulic acid 0.851 0.99 0.6 0.88 FALSE CASNO:1135-24-6 C 10H 10O 4 194.1 2.02 Methyldopa 0.851 0.99 0.6 0.99 FALSE CASNO:555-30-6 C 10H 13NO 4 211.1 2.07 2-Amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid 0.851 0.99 0.6 1 FALSE CASNO:50897-30-8 C 10H 13NO 4 211.1 2.08 10-Hydroxy-1-(2-methylpropylidene)-4-propan-2-yl-4H-pyrazino[2,1-b]quinazoline-3,6-dione 0.85 0.58 0.76 1 FALSE CASNO:2062549-69-1 C 18H 21N 3O 3 327.2 2.08 His Tyr Thr 0.848 0.89 0.79 FALSE INCHIKEY:CSTDQOOBZBAJKE-BWAGICSOSA-N C 19H 25N 5O 6 419.2 2.07 5'-Fluoro-2'-hydroxy-4-methylchalcone 0.848 0.56 0.89 0.79 0.99 FALSE CASNO:498535-04-9 C 16H 13FO 2 256.1 2.04 7H-Pyrrolo[3,2-f]quinazoline-1,3-diamine 0.847 0.81 0.91 0.72 0.99 FALSE CASNO:65795-37-1 C 10H 9N 5 199.1 2.07 Gln Val Met 0.847 0.56 0.8 0.89 FALSE INCHIKEY:GJLXZITZLUUXMJ-NHCYSSNCSA-N C 15H 28N 4O 5S 376.2 2 1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-phenyl- 0.847 0.82 0.67 0.76 FALSE CASNO:5334-30-5 C 11H 9N 5 211.1 2.03 4-Vinylphenol_RT1 0.846 1 0.92 0.89 0.95 FALSE CASNO:2628-17-3 C 8H 8O 120.1 2.08 (2Z)-2-((1-(3,4-Dimethoxyphenyl)propoxy)carbonyl)but-2-en-1-yl (2E)-2-methylbut-2-enoate 0.845 0.71 0.73 0.95 FALSE CASNO:186134-13-4 C 21H 28O 6 376.2 2.08 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde 0.845 0.53 0.91 FALSE CASNO:22581-11-9 C 23H 27ClO 4 402.2 2.08 5,6-Isopropylidene-L-ascorbic acid 0.844 0.99 0.58 0.99 FALSE CASNO:15042-01-0 C 9H 12O 6 216.1 2.17 2-Amino-4-methylpentanoic acid ethylamide_RT1 0.843 1 0.93 0.87 0.89 FALSE CASNO:859194-78-8 C 8H 18N 2O 158.1 2.09 Naloxone 0.842 0.57 0.74 1 FALSE CASNO:465-65-6 C 19H 21NO 4 327.1 2.03 6-Acetylmorphine 0.842 0.57 0.74 0.99 FALSE CASNO:2784-73-8 C 19H 21NO 4 327.1 2.06 5-Ethyl-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile 0.842 0.82 0.65 1 FALSE CASNO:903195-75-5 C 10H 10N 4O 202.1 2.05 Hernagine 0.841 0.57 0.74 0.9 FALSE CASNO:74133-19-0 C 19H 21NO 4 327.1 2.04 Methylglutaric acid_RT1 0.841 1 0.99 0.83 0.99 FALSE HMDB:HMDB00752 C 6H 10O 4 146.1 2.43 Meconin 0.841 0.99 0.6 0.95 FALSE CASNO:569-31-3 C 10H 10O 4 194.1 2.07 3-O-Methyl-L-DOPA 0.841 0.99 0.6 0.95 FALSE CASNO:300-48-1 C 10H 13NO 4 211.1 2.08 Resodiacetophenone 0.841 0.99 0.6 1 FALSE CASNO:2161-85-5 C 10H 10O 4 194.1 2.07 3-Monoacetylmorphine 0.84 0.57 0.74 0.99 FALSE CASNO:5140-28-3 C 19H 21NO 4 327.1 2.05 (.+/-.)-Laurotetanine 0.839 0.57 0.74 0.9 FALSE CASNO:65877-55-6 C 19H 21NO 4 327.1 2.06 Asperlactone_RT1 0.839 1 0.56 0.99 FALSE CASNO:76375-62-7 C 9H 12O 4 184.1 2.08 (5-Ethylthiophen-2-yl)(phenyl)methanone 0.838 0.72 0.96 0.99 FALSE CASNO:6933-26-2 C 13H 12OS 216.1 2.07 BOLDINE 0.837 0.57 0.74 0.93 FALSE CASNO:476-70-0 C 19H 21NO 4 327.1 2.05 Met Asn Ile 0.837 0.56 0.8 0.92 FALSE INCHIKEY:QXEVZBXTDTVPCP-GMOBBJLQSA-N C 15H 28N 4O 5S 376.2 2.03 Met Gln Val 0.837 0.56 0.8 0.92 FALSE INCHIKEY:PHWSCIFNNLLUFJ-NHCYSSNCSA-N C 15H 28N 4O 5S 376.2 1.96 Met Val Gln 0.837 0.56 0.8 0.82 FALSE INCHIKEY:CNFMPVYIVQUJOO-NHCYSSNCSA-N C 15H 28N 4O 5S 376.2 2.02 N-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 0.837 0.82 0.67 0.89 FALSE CASNO:99973-41-8 C 11H 9N 5 211.1 2.01 Ala Met Gly Ile Met 0.837 0.92 0.6 0.99 FALSE INCHIKEY:BDOUVMOPBUIKMQ-BWJWTDLKSA-N C 21H 39N 5O 6S 2 521.2 2.16 Antiarol_RT1 0.829 1 0.56 0.99 FALSE CASNO:642-71-7 C 9H 12O 4 184.1 2.08 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-_RT1 0.829 1 0.56 0.99 FALSE CASNO:778649-18-6 C 9H 12O 4 184.1 2.08 Desmethylsildenafil 0.824 0.97 0.49 0.99 FALSE CASNO:139755-82-1 C 21H 28N 6O 4S 460.2 2.06 N-(4-Fluorobenzoyl)-5-amino-1H-indole 0.824 0.54 0.57 0.96 0.89 FALSE CASNO:182564-41-6 C 15H 11FN 2O 254.1 1.96 Valtrate 0.822 1 0.77 0.46 FALSE HMDB:HMDB34493 C 10H 12O 5 212.1 2.07 2-{[(5-Methyl-2-thienyl)methyl]amino}-1-butanol 0.821 0.66 0.93 0.99 FALSE CASNO:869943-08-8 C 10H 17NOS 199.1 2.07 1H-Indazole-3-carboxamide, 1-pentyl-N-8-quinolinyl- 0.821 0.61 0.67 0.99 FALSE INCHIKEY:YAYIQXMTUCPLHG-UHFFFAOYSA-N C 22H 22N 4O 358.2 2.1 [(1S)-1-Benzyl-2-[[5-(3-methyl-2H-indazol-5-yl)-3-pyridyl]oxy]ethyl]amine 0.82 0.61 0.67 0.99 FALSE CASNO:552325-73-2 C 22H 22N 4O 358.2 2.07 Ser-Lys_RT1 0.819 1 0.95 0.59 0.99 FALSE CASNO:22677-61-8 C 9H 19N 3O 4 233.1 2.26 2- (2,6-DIMETHOXYPHENOXYETHYL)AMINOMETHYL-1,4-BENZODIOXANE (WB 4101) 0.817 0.57 0.74 0.95 FALSE INCHIKEY:GYSZUJHYXCZAKI-UHFFFAOYSA-N C 19H 23NO 5 345.2 2.08 4',6'-Dimethoxy-4-dimethylamino-2'-hydroxychalcone 0.817 0.57 0.74 1 FALSE CASNO:76554-29-5 C 19H 21NO 4 327.1 2 N-Desethylvardenafil 0.814 0.97 0.49 0.95 FALSE CASNO:448184-46-1 C 21H 28N 6O 4S 460.2 2.08 Pevonedistat 0.814 0.97 0.49 1 FALSE CASNO:905579-51-3 C 21H 25N 5O 4S 443.2 2.08 5'-Fluoro-2'-hydroxy-4-methoxychalcone 0.809 0.58 0.77 0.74 1 FALSE CASNO:391-94-6 C 16H 13FO 3 272.1 2 5-Methyl-2-(4-methylphenyl)-1,3-benzoxazole 0.808 0.35 0.92 0.79 1 FALSE CASNO:16155-94-5 C 15H 13NO 223.1 1.94 Tyr-Tyr-Lys 0.807 0 1 0.99 FALSE INCHIKEY:QVYFTFIBKCDHIE-UHFFFAOYSA-N C 24H 32N 4O 6 472.2 2.12 Gly Gly Lys Pro Asn 0.803 0 0.95 0.99 FALSE INCHIKEY:ZHFJAFAODKXVTQ-AVGNSLFASA-N C 19H 33N 7O 7 471.2 2.11 Morphine-6-glucuronide_RT2 0.803 0.71 0.56 0.99 FALSE CASNO:20290-10-2 C 23H 27NO 9 461.2 2.05 2',14-Dimethyl-1',9a'-dihydro-4H-spiro[1,5-(epiminomethano)[1,4]oxazepino[3,4-b]quinazoline-3,9'-imidazo[1,2-a]indole]-3',7,13(1H,2'H,5H)-trione 0.801 0.78 0.52 0.99 FALSE CASNO:1379769-71-7 C 24H 21N 5O 4 443.2 2.05 Morphine-3-glucuronide_RT2 0.8 0.71 0.56 0.99 FALSE CASNO:20290-09-9 C 23H 27NO 9 461.2 2.05 CAY10470 0.8 0.61 0.67 0.82 FALSE CASNO:545380-34-5 C 22H 22N 4O 358.2 2.07 BAY-u9773 0.798 0 0.91 0.99 FALSE CASNO:154978-38-8 C 27H 36O 5S 472.2 2.08 Acetic acid, 2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- 0.797 1 0.39 0.99 FALSE CASNO:300657-03-8 C 31H 26N 2O 3 474.2 2.08 Dihydrofolic acid 0.796 0.56 0.62 0.93 FALSE CASNO:4033-27-6 C 19H 21N 7O 6 443.2 2.05 Trans-2, 3, 4-Trimethoxycinnamate 0.795 0.99 0.99 0.91 FALSE HMDB:HMDB11721 C 12H 14O 5 238.1 2.07 3-(Trimethylsilyl)ethynylbenzaldehyde 0.795 0.63 0.87 0.89 FALSE CASNO:77123-55-8 C 12H 14OSi 202.1 2.09 11-Ketofluprostenol_RT1 0.795 0.58 0.9 0.55 FALSE INCHIKEY:MDMHJAKZGBRYTF-KYUUVOLFSA-N C 23H 27F 3O 6 456.2 2.07 1H-Indole-3-carboxylic acid, 1-pentyl-, 8-quinolinyl ester 0.794 0.61 0.65 0.88 FALSE CASNO:1400742-17-7 C 23H 22N 2O 2 358.2 1.96 Fumiquinazoline D 0.794 0.78 0.52 1 FALSE CASNO:140715-86-2 C 24H 21N 5O 4 443.2 2.1 Ala His Leu Asp 0.793 0 0.95 0.9 FALSE INCHIKEY:UFDQQVOKXBAEQI-PYJNHQTQSA-N C 19H 30N 6O 7 454.2 2 3-O-a-L-Fucopyranosyl-D-glucose_RT1 0.792 0.98 0.99 0.95 FALSE HMDB:HMDB06701 C 12H 22O 10 326.1 2.04 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose_RT1 0.791 0.96 0.99 0.91 FALSE HMDB:HMDB02060 C 20H 35NO 15 529.2 2.08 N-Benzyl-N'-(3-methoxyphenyl)thiourea 0.79 0.76 0.82 0.62 0.76 FALSE CASNO:65550-92-7 C 15H 16N 2OS 272.1 1.99 Trp Asn His 0.79 0.55 0.9 0.89 FALSE INCHIKEY:XKGZEDNYGPNJAR-XIRDDKMYSA-N C 21H 25N 7O 5 455.2 2.08 Hydromorphone-3-.beta.-D-glucuronide 0.788 0.71 0.56 0.99 FALSE CASNO:40505-76-8 C 23H 27NO 9 461.2 2.11 2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)hexopyranoside_RT1 0.788 0.83 0.95 0.48 0.94 FALSE CASNO:94492-21-4 C 31H 40O 15 652.2 2.08 .alpha.-Pyrrolidinobutiothiophenone 0.786 0.71 0.58 0.99 FALSE CASNO:2002395-17-5 C 12H 17NOS 223.1 2.07 Arg Val Cys 0.785 0.66 0.82 0.82 FALSE INCHIKEY:FTMRPIVPSDVGCC-GUBZILKMSA-N C 14H 28N 6O 4S 376.2 2.1 Cys-Val-Arg 0.785 0.66 0.82 0.82 FALSE INCHIKEY:MHYHLWUGWUBUHF-UHFFFAOYSA-N C 14H 28N 6O 4S 376.2 1.99 Tyrosyl-Tryptophan 0.784 0.63 0.84 0.8 FALSE HMDB:HMDB29116 C 20H 21N 3O 4 367.2 2.38 Glu Tyr Gln 0.778 0.89 0.99 0.55 FALSE INCHIKEY:QGAJQIGFFIQJJK-IHRRRGAJSA-N C 19H 26N 4O 8 438.2 2.07 3-{[4-(Trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one 0.777 0.84 0.97 0.46 0.72 FALSE CASNO:149221-38-5 C 13H 12F 3NO 255.1 2.06 Asn Gly Ser Pro Ser 0.777 0.89 0.69 0.88 FALSE INCHIKEY:ZXPZVQHAEVUGGU-NAKRPEOUSA-N C 17H 28N 6O 9 460.2 1.96 Phe Asp Tyr 0.774 0.66 0.57 0.95 FALSE INCHIKEY:CUMXHKAOHNWRFQ-BZSNNMDCSA-N C 22H 25N 3O 7 443.2 2.07 Ser Ser Val 0.774 0 0.98 0.69 1 FALSE INCHIKEY:VGQVAVQWKJLIRM-FXQIFTODSA-N C 11H 21N 3O 6 291.1 2.15 7-Methylguanosine 0.774 0.59 0.24 FALSE HMDB:HMDB01107 C 11H 16N 5O 5 298.1 2.07 N-Cyclohexyl-2-naphthalenesulfonamide 0.773 0.79 0.93 0.49 0.99 FALSE CASNO:152190-79-9 C 16H 19NO 2S 289.1 2.12 Ala Thr His 0.77 0.88 0.97 0.42 FALSE INCHIKEY:AAWLEICNDUHIJM-MBLNEYKQSA-N C 13H 21N 5O 5 327.2 2.07 Bisdesmethoxycurcumin_RT1 0.769 0.55 0.95 0.54 0.95 FALSE INCHIKEY:YXAKCQIIROBKOP-HSSGTREWSA-N C 19H 16O 4 308.1 2.03 2-(Methylsulfinyl)pyridine 0.767 0.99 0.91 0.72 FALSE CASNO:21948-75-4 C 6H 7NOS 141 2.11 Gibepyrone D_RT1 0.766 0.99 0.6 0.95 FALSE CASNO:146446-08-4 C 10H 10O 4 194.1 2.07 (-)-O-Acetyl-D-mandelic acid 0.766 0.99 0.6 0.99 FALSE CASNO:51019-43-3 C 10H 10O 4 194.1 2.25 6-Maleimidocaproic acid 0.766 0.99 0.6 1 FALSE CASNO:55750-53-3 C 10H 13NO 4 211.1 2.07 4-Allyl-5-cyclohexyl-4H-1,2,4-triazol-3-yl hydrosulfide 0.765 0.71 0.48 0.99 FALSE CASNO:590376-61-7 C 11H 17N 3S 223.1 2.11 Pantoyllactone glucoside 0.765 0.99 0.9 0.94 FALSE HMDB:HMDB41269 C 12H 20O 8 292.1 2.42 Asn Leu Met 0.762 0.56 0.8 0.89 FALSE INCHIKEY:UBGGJTMETLEXJD-DCAQKATOSA-N C 15H 28N 4O 5S 376.2 1.98 Leu Met Asn 0.762 0.56 0.8 0.95 FALSE INCHIKEY:ARRIJPQRBWRNLT-DCAQKATOSA-N C 15H 28N 4O 5S 376.2 2.08 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate 0.76 0.71 0.73 0.97 FALSE CASNO:1083200-84-3 C 21H 26O 5 358.2 2.08 BIBF 1120 0.758 0.51 0.59 0.95 FALSE CASNO:656247-17-5 C 31H 33N 5O 4 539.3 2.03 (-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]_RT1 0.756 0.83 0.95 0.94 FALSE HMDB:HMDB32830 C 31H 40O 15 652.2 2.09 N-(4-Ethoxyphenyl)-N'-ethylthiourea 0.755 0.71 0.48 0.99 FALSE CASNO:15863-23-7 C 11H 16N 2OS 224.1 2.08 1,6-Anhydro-2,3-O-isopropylidene-.beta.-D-mannopyranose 0.754 1 0.56 0.72 FALSE CASNO:14440-51-8 C 9H 14O 5 202.1 2.09 (4S)-4-Boc-aminooxolan-2-one 0.754 1 0.56 0.76 FALSE CASNO:104227-71-6 C 9H 15NO 4 201.1 2.08 Vanylglycol 0.754 1 0.56 0.95 FALSE CASNO:534-82-7 C 9H 12O 4 184.1 2.08 N-Benzyl-2-(phenylacetyl)hydrazinecarbothioamide 0.753 0.51 0.81 FALSE CASNO:83673-37-4 C 16H 17N 3OS 299.1 2.07 4-Phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl hydrosulfide 0.753 0.51 1 FALSE CASNO:114246-71-8 C 16H 15N 3S 281.1 2.07 Phosphorylcholine 0.752 0.96 0.35 0.95 FALSE HMDB:HMDB01565 C 5H 15NO 4P 184.1 2.09 Glutaconylcarnitine 0.749 0.98 0.86 0.9 FALSE HMDB:HMDB13129 C 12H 19NO 6 273.1 2.07 N-Acetyl-6-O-L-fucosyl-D-glucosamine_RT1 0.749 0.99 0.85 0.68 FALSE HMDB:HMDB02220 C 14H 25NO 10 367.1 2.08 (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carboxylic acid 0.746 0.53 0.77 0.55 FALSE HMDB:HMDB37942 C 13H 14N 2O 2 230.1 2.02 N-(4-Methoxybenzyl)(2-nitrophenyl)methanamine_RT2 0.743 0.6 0.88 0.54 0.95 FALSE CASNO:7539-30-2 C 15H 16N 2O 3 272.1 2.1 N-Acetyl-D-galactosaminitol 0.742 1 0.27 0.99 FALSE CASNO:10486-91-6 C 8H 17NO 6 223.1 2.15 Aniquinazoline B 0.742 0.78 0.34 1 FALSE INCHIKEY:JNCNRIDYWQJICU-PJBQMSQESA-N C 26H 27N 5O 4 473.2 2.06 Formoterol 0.742 0.57 0.74 0.95 FALSE CASNO:73573-87-2 C 19H 24N 2O 4 344.2 2.08 Scoulerine 0.742 0.57 0.74 1 FALSE CASNO:6451-73-6 C 19H 21NO 4 327.1 2.07 4-Methyl-N-(1-phenylpropyl)benzenesulfonamide 0.741 0.79 0.93 0.79 FALSE CASNO:70197-09-0 C 16H 19NO 2S 289.1 2.07 Scriptaid_RT2 0.74 0.55 0.98 0.4 0.99 FALSE CASNO:287383-59-9 C 18H 18N 2O 4 326.1 2.13 (2Z,4'Z)-2-(5-Methylthio-4-penten-2-ynylidene)-1,6-dioxaspiro[4.4]non-3-ene 0.738 0.72 0.96 0.15 FALSE HMDB:HMDB32660 C 13H 14O 2S 234.1 2.07 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine 0.738 0.81 0.91 0.89 FALSE HMDB:HMDB40443 C 10H 9N 5 199.1 1.88 Deoxycytidine 0.737 0.05 0.61 0.79 0.99 FALSE CASNO:951-77-9 C 9H 13N 3O 4 227.1 2.07 3-Methylpentane-2,4-diyl dicarbamate 0.736 1 0.94 0.35 0.97 FALSE CASNO:5667-70-9 C 8H 16N 2O 4 204.1 1.97 Amfonelic acid_RT2 0.736 0.55 0.98 0.47 0.99 FALSE CASNO:15180-02-6 C 18H 16N 2O 3 308.1 2.24 Hydralazine pyruvate hydrazone 0.734 0.84 0.88 0.18 FALSE HMDB:HMDB61143 C 11H 10N 4O 2 230.1 2.08 Tyr Lys Tyr 0.732 0 1 0.99 FALSE INCHIKEY:CNNVVEPJTFOGHI-ACRUOGEOSA-N C 24H 32N 4O 6 472.2 2.13 Thiothixene 0.73 0.61 0.39 0.99 FALSE CASNO:5591-45-7 C 23H 29N 3O 2S 2 443.2 2.05 [(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate 0.724 0.71 0.32 0.99 FALSE INCHIKEY:VUJFFBGJRUFEKJ-OVPBRRTDSA-N C 25H 30O 9 474.2 2.08 Suberohydroxamic acid 0.723 1 0.94 0.24 0.99 FALSE CASNO:38937-66-5 C 8H 16N 2O 4 204.1 2.02 1-(2-Chloroacetyl)-3-cyclohexylurea 0.723 0.61 0.66 0.89 FALSE CASNO:16467-50-8 C 9H 15ClN 2O 2 218.1 1.98 Warfarin_RT1 0.722 0.55 0.95 0.38 0.99 FALSE CASNO:81-81-2 C 19H 16O 4 308.1 2.11 Gln Val Asp Glu 0.722 0.89 0.23 0.99 FALSE INCHIKEY:PZEWKWGQAIXLHV-VEABSNGSSA-N C 19H 31N 5O 10 489.2 2.06 Cevimeline 0.721 0.66 0.93 0.81 FALSE HMDB:HMDB14331 C 10H 17NOS 199.1 2.07 Acetamide, N-[2-[(1S,4R) -6-[[4-(cyclobutylamino)-5-(trifluoromethyl)-2-pyrimidinyl] amino]-1,2,3,4-tetrahydronaphthalen-1,4-imin-9-yl]-2- oxoethyl]- 0.721 0.74 0.3 0.99 FALSE CASNO:942487-16-3 C 23H 25F 3N 6O 2 474.2 2.07 [3-Me-His2] TRH 0.72 0.89 0.81 0.82 FALSE CASNO:34367-54-9 C 17H 24N 6O 4 376.2 2.07 7-Methoxy-6-methyl-2,4-pteridinediamine 0.72 0.83 0.29 0.95 FALSE CASNO:343347-40-0 C 8H 10N 6O 206.1 2.08 N1,N1-dimethyl-4-[[4-(dimethylamino)phenyl](4-nitrophenyl)methyl]aniline 0.719 0.61 0.65 0.82 FALSE INCHIKEY:LCHYXWHFOJGIHN-UHFFFAOYSA-N C 23H 25N 3O 2 375.2 2.07 3-[3-(Dimethylamino)propyl]-4-hydroxy-N-[4-(4-pyridyl)phenyl]benzamide 0.719 0.61 0.65 0.82 FALSE CASNO:159533-26-3 C 23H 25N 3O 2 375.2 2.06 Lamioside 0.719 0.98 0.28 FALSE INCHIKEY:KPUSIQDGYABESP-CJHMEAONSA-N C 18H 28O 11 420.2 2.07 Val Glu Asn Glu 0.719 0.89 0.23 0.92 FALSE INCHIKEY:BOCXZTUZCUADOC-VEABSNGSSA-N C 19H 31N 5O 10 489.2 2.05 Gln Asp Val Glu 0.719 0.89 0.23 0.97 FALSE INCHIKEY:NDHAEVCWWDRQJJ-VEABSNGSSA-N C 19H 31N 5O 10 489.2 2.05 Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2',3'-diacetate 0.715 0.6 0.65 0.39 FALSE CASNO:162204-20-8 C 19H 26FN 3O 8 443.2 2.07 Biphenylindanone A 0.715 0 0.95 0.46 FALSE CASNO:866823-73-6 C 30H 30O 4 454.2 1.95 Ser Pro Glu Gly Thr 0.714 0.89 0.23 0.89 FALSE INCHIKEY:OCXXKPYAIMYSIX-SQRMYFJTSA-N C 19H 31N 5O 10 489.2 2.08 Asn Val Glu Glu 0.714 0.89 0.23 0.92 FALSE INCHIKEY:IKBBJLFEZGCLAU-VEABSNGSSA-N C 19H 31N 5O 10 489.2 2.01 tert-Butyl 3-carbamothioylpyrrolidine-1-carboxylate 0.713 0.71 0.82 0.4 0.99 FALSE CASNO:122684-35-9 C 10H 18N 2O 2S 230.1 2.1 6-(4-Morpholinyl)-1H-purine 0.713 0.83 0.3 1 FALSE CASNO:2846-96-0 C 9H 11N 5O 205.1 2.07 Ethyl 2-amino-4-(4-propylphenyl)-3-thiophenecarboxylate 0.711 0.79 0.93 0.25 0.99 FALSE CASNO:350990-43-1 C 16H 19NO 2S 289.1 2.08 N-(tert-Butyl)-2-(methylsulfanyl)benzamide 0.711 0.71 0.58 0.76 FALSE CASNO:79054-71-0 C 12H 17NOS 223.1 2.07 Ethyl 2-amino-4-(4-isopropylphenyl)-3-thiophenecarboxylate 0.711 0.79 0.93 0.26 0.99 FALSE CASNO:315683-17-1 C 16H 19NO 2S 289.1 2.07 Glu Asn Val Glu 0.709 0.89 0.23 0.55 FALSE INCHIKEY:UNWFMCAPSHLYJN-VEABSNGSSA-N C 19H 31N 5O 10 489.2 2.05 Thiosildenafil 0.707 0.63 0.34 0.99 FALSE CASNO:479073-79-5 C 22H 30N 6O 3S 2 490.2 2.15 Met Tyr Met 0.707 0.53 0.43 0.95 FALSE INCHIKEY:WOGNGBROIHHFAO-JYJNAYRXSA-N C 19H 29N 3O 5S 2 443.2 2.08 Met Met Tyr 0.707 0.53 0.43 0.97 FALSE INCHIKEY:QTMIXEQWGNIPBL-JYJNAYRXSA-N C 19H 29N 3O 5S 2 443.2 2.07 Methyl 2-amino-4-(4-isopropylphenyl)-5-methyl-3-thiophenecarboxylate 0.705 0.79 0.93 0.24 0.99 FALSE CASNO:350990-04-4 C 16H 19NO 2S 289.1 2.1 Omega-Carboxy-trinor-leukotriene B4 0.705 0.69 0.87 0.75 FALSE HMDB:HMDB13032 C 18H 26O 6 338.2 2.07 2-Furancarboxylic acid, 5-[3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]propyl]- 0.703 0.07 0.84 0.53 0.99 FALSE CASNO:849727-81-7 C 22H 21FO 4 368.1 2.1 Trp Gln Thr 0.703 0.14 0.98 0.42 0.97 FALSE INCHIKEY:GWQUSADRQCTMHN-NWLDYVSISA-N C 20H 27N 5O 6 433.2 2.06 3-(2-Pyridyl)propan-1-ol_RT1 0.702 1 0.92 0.26 1 FALSE CASNO:2859-68-9 C 8H 11NO 137.1 2.08 Cluster of L-Tyrosine_RT1 0.986 1 0.99 0.99 0.99 FALSE CASNO:60-18-4 C 9H 11NO 3 181.1 3.24 L-Tyrosine_RT1 0.986 1 0.99 0.99 0.99 FALSE CASNO:60-18-4 C 9H 11NO 3 181.1 3.24 Dopamine 0.96 1 0.99 0.99 0.97 FALSE CASNO:51-61-6 C 8H 11NO 2 153.1 3.24 Hydroxyphenyllactic acid 0.959 1 0.99 0.98 0.97 FALSE CASNO:306-23-0 C 9H 10O 4 182.1 3.24 Beta-Tyrosine 0.928 1 0.99 0.89 0.99 FALSE HMDB:HMDB03831 C 9H 11NO 3 181.1 3.23 Methyl 2,4-dihydroxyphenylacetate 0.869 1 0.99 0.91 0.97 FALSE CASNO:67828-42-6 C 9H 10O 4 182.1 3.23 2-Methoxy-(3 or 5 or 6)-isopropylpyrazine 0.798 1 0.99 0.97 FALSE HMDB:HMDB32381 C 8H 12N 2O 152.1 3.23 Metharbital_RT1 0.782 0.99 0.95 0.99 FALSE HMDB:HMDB14606 C 9H 14N 2O 3 198.1 3.24 Methyl vanillate 0.767 1 0.99 0.41 0.97 FALSE CASNO:3943-74-6 C 9H 10O 4 182.1 3.23 Benzofuran 0.762 1 0.89 0.66 FALSE HMDB:HMDB32929 C 8H 6O 118 3.25 Cluster of Citrulline_RT2 0.985 1 1 0.99 0.99 FALSE CASNO:372-75-8 C 6H 13N 3O 3 175.1 1.78 Citrulline_RT2 0.985 1 1 0.99 0.99 FALSE CASNO:372-75-8 C 6H 13N 3O 3 175.1 1.78 5-(3-Chloro-4-fluorophenyl)-2-furaldehyde thiosemicarbazone 0.972 0.94 0.99 0.98 FALSE CASNO:301348-60-7 C 12H 9ClFN 3OS 297 1.79 Glucosamine 6-sulfate 0.97 0.99 0.95 0.96 0.95 FALSE HMDB:HMDB00592 C 6H 13NO 8S 259 1.81 L-Glutamate_RT1 0.97 1 0.94 1 0.99 FALSE CASNO:56-86-0 C 5H 9NO 4 147.1 1.79 (10E)-6,10-Dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,11a-octahydro-6,9-epoxycyclodeca[b]furan-4-yl (2E)-4-(acetyloxy)-2-methylbut-2-enoate 0.964 0.94 0.94 0.95 FALSE CASNO:80453-38-9 C 22H 24O 8 416.1 1.79 [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate 0.959 0.94 0.94 0.99 FALSE INCHIKEY:XLOJLWAYOTYURW-NZRBFCARSA-N C 22H 24O 8 416.1 1.79 D 4476 0.957 0.85 0.96 0.95 FALSE CASNO:301836-43-1 C 23H 18N 4O 3 398.1 1.8 Pyroglutamic acid_RT1 0.953 1 0.94 1 0.99 FALSE CASNO:98-79-3 C 5H 7NO 3 129 1.79 4,6-Bis(4-fluorophenyl)-2-methyl-5-(4-pyridyl)pyrazolo[3,4-b]pyridine 0.952 0.92 0.94 0.94 FALSE CASNO:755753-89-0 C 24H 16F 2N 4 398.1 1.75 Isobyakangelicin angelate 0.944 0.94 0.94 0.79 FALSE CASNO:116988-91-1 C 22H 24O 8 416.1 1.75 2-Butenoic acid, 2-methyl-, 2-hydroxy-1-[[(4-methoxy-7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]methyl]-2-methylpropyl ester 0.944 0.94 0.94 0.95 FALSE CASNO:20052-72-6 C 22H 24O 8 416.1 1.75 Taurine 0.943 1 0.86 0.97 0.99 FALSE CASNO:107-35-7 C 2H 7NO 3S 125 1.79 Glu Lys_RT2 0.938 0.99 0.91 0.93 0.99 FALSE INCHIKEY:BBBXWRGITSUJPB-YUMQZZPRSA-N C 11H 21N 3O 5 275.1 1.74 2,5-Bis(trifluoromethyl)benzenesulfonamide 0.92 0.89 0.86 0.99 FALSE CASNO:951625-11-9 C 8H 5F 6NO 2S 293 1.82 4(3H)-Quinazolinone, 5-fluoro-3-phenyl-2-[(1S)-1-(9H-purin-6-ylamino)propyl]- 0.919 0.6 0.97 0.99 FALSE CASNO:870281-82-6 C 22H 18FN 7O 415.2 1.79 Amdinocillin 0.916 0.82 0.95 FALSE CASNO:32887-01-7 C 15H 23N 3O 3S 325.1 1.69 4-[[2-[[(1R,2R)-2-Hydroxycyclohexyl]amino]-6-benzothiazolyl]oxy]-N-methyl-2-pyridinecarboxamide 0.914 0.64 0.93 0.99 FALSE CASNO:953769-46-5 C 20H 22N 4O 3S 398.1 1.76 3-Amino-N-(2,5-difluorophenyl)propanamide 0.914 0.86 0.89 0.99 FALSE CASNO:1016682-03-3 C 9H 10F 2N 2O 200.1 1.87 Toddalolactone 0.908 0.66 0.99 FALSE CASNO:483-90-9 C 16H 20O 6 308.1 1.79 3-(2,4-Dihydroxypentyl)-6,8-dimethoxyisochromen-1-one 0.908 0.66 0.99 FALSE CASNO:1235328-95-6 C 16H 20O 6 308.1 1.74 8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxycoumarin 0.908 0.66 0.99 FALSE CASNO:778648-17-2 C 16H 20O 6 308.1 1.78 Gln-Lys 0.907 0.99 0.91 0.89 0.99 FALSE CASNO:45234-03-5 C 11H 22N 4O 4 274.2 1.78 Methanesulfonamide, N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2-furanylmethyl)- 0.898 0.66 0.91 0.98 FALSE CASNO:309928-48-1 C 21H 22N 2O 4S 398.1 1.82 D-Aspartic acid 0.896 1 0.98 1 0.98 FALSE CASNO:1783-96-6 C 4H 7NO 4 133 1.81 9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione 0.892 0.66 0.95 FALSE CASNO:1083198-71-3 C 16H 20O 6 308.1 1.75 2-Butenoic acid, 7-(acetyloxy)-3,6,7,8,9,10-hexahydro-6-hydroxy-2-methyl-10-oxo-2H-oxecin-3-yl ester 0.892 0.66 0.98 FALSE CASNO:1214870-76-4 C 16H 22O 7 326.1 1.81 L-Glutamine_RT3 0.887 1 0.94 1 0.99 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 1.78 N-Sulfo-D-glucosamine 0.883 0.99 0.95 0.94 FALSE HMDB:HMDB01481 C 6H 13NO 8S 259 1.77 Pixantrone 0.88 0.55 0.98 FALSE CASNO:144510-96-3 C 17H 19N 5O 2 325.2 1.81 Asp His Gly 0.869 0.88 0.97 0.92 FALSE INCHIKEY:ILQCHXURSRRIRY-YUMQZZPRSA-N C 12H 17N 5O 6 327.1 1.81 Gly His Asp 0.869 0.88 0.97 0.98 FALSE INCHIKEY:VAXIVIPMCTYSHI-YUMQZZPRSA-N C 12H 17N 5O 6 327.1 1.81 (5-Benzoyloxy-4,6-dihydroxy-3-methoxycyclohexen-1-yl)methyl benzoate 0.869 0.94 0.94 0.57 FALSE CASNO:1214038-70-6 C 22H 22O 7 398.1 1.66 Ala Gly Lys 0.865 0.99 0.91 0.71 0.99 FALSE INCHIKEY:BLIMFWGRQKRCGT-YUMQZZPRSA-N C 11H 22N 4O 4 274.2 1.78 S-Adenosylmethionine 0.864 0.89 0.94 0.98 FALSE CASNO:29908-03-0 C 15H 22N 6O 5S 398.1 1.8 Amfonelic acid_RT1 0.863 0.54 0.99 FALSE CASNO:15180-02-6 C 18H 16N 2O 3 308.1 1.75 Disperse Red 17 0.86 0.58 0.8 0.99 FALSE CASNO:3179-89-3 C 17H 20N 4O 4 344.1 1.81 2-Amino-4-ethoxy-3-hydroxybutanoic acid_RT1 0.855 1 0.87 0.98 FALSE HMDB:HMDB32862 C 6H 13NO 4 163.1 1.84 Nifenazone 0.85 0.55 0.99 FALSE CASNO:2139-47-1 C 17H 16N 4O 2 308.1 1.78 Scriptaid_RT1 0.848 0.54 0.95 FALSE CASNO:287383-59-9 C 18H 18N 2O 4 326.1 1.82 N1,N2-Bis(2-hydroxyethyl)ethanediamide_RT2 0.847 1 1 0.65 0.95 FALSE CASNO:1871-89-2 C 6H 12N 2O 4 176.1 1.78 N-(1-Hydroxy-2-oxo-2-(2-thienyl)ethyl)benzenesulfonamide 0.847 0.85 0.91 0.93 FALSE CASNO:303104-25-8 C 12H 11NO 4S 2 297 1.78 5'-(N-Ethylcarboxamido)adenosine 0.844 0.87 0.98 FALSE CASNO:35920-39-9 C 12H 16N 6O 4 308.1 1.79 Gly Lys Ala 0.841 0.99 0.91 0.89 0.97 FALSE INCHIKEY:VBOBNHSVQKKTOT-YUMQZZPRSA-N C 11H 22N 4O 4 274.2 1.77 (4-Fluorophenyl)(4-pyridinyl)methanone 0.834 0.7 0.7 0.95 FALSE CASNO:41538-36-7 C 12H 8FNO 201.1 1.82 Tranilast 0.831 0.57 0.78 0.99 FALSE CASNO:53902-12-8 C 18H 17NO 5 327.1 1.79 Rhodamine 123 cation 0.829 0.77 0.68 0.98 FALSE CASNO:104114-27-4 C 21H 17N 2O 3 345.1 1.82 L-Methionine S-oxide 0.815 1 0.63 0.99 0.92 FALSE CASNO:3226-65-1 C 5H 11NO 3S 165 1.82 Phe Cys Phe 0.813 0.66 0.91 0.92 FALSE INCHIKEY:HPECNYCQLSVCHH-BZSNNMDCSA-N C 21H 25N 3O 4S 415.2 1.81 Methyl 5-(4-methylsulfanylphenyl)-1-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylate 0.811 0.53 0.74 0.93 FALSE CASNO:641639-55-6 C 19H 15F 3N 2O 2S 392.1 1.79 Alanyl-Serine_RT2 0.798 1 1 0.95 FALSE HMDB:HMDB28696 C 6H 12N 2O 4 176.1 1.78 Ser Ser 0.798 1 0.97 0.72 0.79 FALSE INCHIKEY:XZKQVQKUZMAADP-IMJSIDKUSA-N C 6H 12N 2O 5 192.1 1.67 3-Amino-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one 0.794 0.82 0.77 0.99 FALSE CASNO:110963-32-1 C 10H 8N 4O 200.1 1.91 2-[(4-Methoxyphenyl)hydrazono]malononitrile 0.794 0.82 0.77 0.99 FALSE CASNO:1209-14-9 C 10H 8N 4O 200.1 1.92 Monocrotaline 0.789 0.66 0.98 FALSE CASNO:315-22-0 C 16H 23NO 6 325.2 1.83 N-(4-Chloro-2-fluorophenyl)-2-(2-pyrimidylthio)acetamide 0.787 0.94 0.99 0.2 FALSE CASNO:317325-22-7 C 12H 9ClFN 3OS 297 1.78 Asp Gly His 0.769 0.88 0.97 0.56 FALSE INCHIKEY:ZSVJVIOVABDTTL-YUMQZZPRSA-N C 12H 17N 5O 6 327.1 1.8 Aliarin 0.769 0.94 0.94 0.57 FALSE INCHIKEY:AMAMGOYSZHKBTQ-UHFFFAOYSA-N C 22H 24O 8 416.1 1.79 (2E)-2-Cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide_RT1 0.761 0.54 0.56 FALSE CASNO:340319-45-1 C 18H 18N 2O 4 326.1 1.78 Neurodazine 0.757 0.92 0.32 0.98 FALSE CASNO:937807-66-4 C 27H 21ClN 2O 3 456.1 1.83 1-(4-Bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid 0.756 0.71 0.45 0.99 FALSE CASNO:187998-44-3 C 11H 9BrN 2O 2 280 1.83 1-(2-Carboxyethyl)-1H-imidazole 0.754 1 0.81 0.69 0.93 FALSE CASNO:18999-45-6 C 6H 8N 2O 2 140.1 1.78 5,7,3',4',5'-Pentahydroxy-3,6,8-trimethoxyflavone 0.748 0.93 0.88 0.28 FALSE INCHIKEY:STOZTZBHYTVXHP-UHFFFAOYSA-N C 18H 16O 10 392.1 1.8 tert-Butyl 3-bromopyrazolo[3,4-b]pyridine-1-carboxylate 0.741 0.71 0.45 0.99 FALSE CASNO:1234616-46-6 C 11H 12BrN 3O 2 297 1.78 Thr-Asn-Lys 0.74 0.98 0.96 0.35 0.99 FALSE INCHIKEY:JTEICXDKGWKRRV-UHFFFAOYSA-N C 14H 27N 5O 6 361.2 1.79 3,4-Difluoro-L-phenylalanine 0.739 0.86 0.89 0.45 FALSE CASNO:31105-90-5 C 9H 9F 2NO 2 201.1 2.04 Asp Lys Thr 0.738 0.98 0.96 0.54 0.77 FALSE INCHIKEY:DONWIPDSZZJHHK-HJGDQZAQSA-N C 14H 26N 4O 7 362.2 1.79 Thr Gly Val 0.737 0.99 0.91 0.33 0.97 FALSE INCHIKEY:JKGGPMOUIAAJAA-YEPSODPASA-N C 11H 21N 3O 5 275.1 1.74 Halopemide 0.731 0.71 0.41 0.98 FALSE CASNO:59831-65-1 C 21H 22ClFN 4O 2 416.1 1.81 [1-(4-Hydroxyphenoxy)-1-phosphonoethyl]phosphonic acid 0.73 0.87 0.33 0.98 FALSE CASNO:142523-38-4 C 8H 12O 8P 2 298 1.71 5-Hydroxylysine 0.73 1 0.58 0.77 0.85 FALSE HMDB:HMDB00450 C 6H 14N 2O 3 162.1 1.79 Gln Pro Thr 0.722 0.98 0.96 0.3 0.77 FALSE INCHIKEY:UWMDGPFFTKDUIY-HJGDQZAQSA-N C 14H 24N 4O 6 344.2 1.8 Tryptophyl-Hydroxyproline_RT1 0.722 0.74 0.9 0.67 FALSE HMDB:HMDB29084 C 16H 19N 3O 4 317.1 1.89 Ser Ala_RT2 0.71 1 1 0.23 0.99 FALSE INCHIKEY:SSJMZMUVNKEENT-IMJSIDKUSA-N C 6H 12N 2O 4 176.1 1.78 Cluster of N-Acetyl-D-glucosamine_RT1 0.985 0.99 0.97 1 0.99 FALSE CASNO:7512-17-6 C 8H 15NO 6 221.1 1.98 N-Acetyl-D-glucosamine_RT1 0.985 0.99 0.97 1 0.99 FALSE CASNO:7512-17-6 C 8H 15NO 6 221.1 1.98 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose_RT1 0.984 0.98 0.98 0.98 0.99 FALSE CASNO:489-52-1 C 14H 25NO 11 383.1 1.99 Galacto-N-biose_RT1 0.978 0.98 0.98 0.98 0.99 FALSE CASNO:20972-29-6 C 14H 25NO 11 383.1 2 Lacto-N-triaose 0.974 0.97 0.95 0.98 0.99 FALSE CASNO:75645-27-1 C 20H 35NO 16 545.2 1.99 Asialo-GM2 Ganglioside sugar 0.955 0.97 0.95 0.94 0.99 FALSE UNKNOWN:Asialo-GM2 Ganglioside sugar 545.19558404 C20H35NO16 C 20H 35NO 16 545.2 1.97 N-Acetyl-b-D-galactosamine 0.888 0.99 0.97 0.99 FALSE HMDB:HMDB00853 C 8H 15NO 6 221.1 1.98 Salicylamide 0.885 1 0.95 0.99 0.97 FALSE HMDB:HMDB15687 C 7H 7NO 2 137 1.97 1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl- 0.857 0.94 0.9 0.32 FALSE INCHIKEY:GMRIDDSOZRLMAN-UHFFFAOYSA-N C 22H 21FN 4O 376.2 2.06 Arg Asp Ser 0.824 0.89 0.82 0.3 FALSE INCHIKEY:HKRXJBBCQBAGIM-FXQIFTODSA-N C 13H 24N 6O 7 376.2 1.94 Arg Ser Asp 0.824 0.89 0.82 0.73 FALSE INCHIKEY:ADPACBMPYWJJCE-FXQIFTODSA-N C 13H 24N 6O 7 376.2 2.03 Trp Thr Ala 0.811 0.61 0.93 0.86 FALSE INCHIKEY:YCQXZDHDSUHUSG-FJHTZYQYSA-N C 18H 24N 4O 5 376.2 2.08 Isopyridoxal_RT1 0.797 1 0.99 0.91 FALSE HMDB:HMDB04290 C 8H 9NO 3 167.1 1.98 Beta-1,4-mannose-N-acetylglucosamine_RT1 0.789 0.98 0.98 0.91 FALSE HMDB:HMDB06535 C 14H 25NO 11 383.1 1.98 N-Gluconyl ethanolamine 0.788 0.99 0.97 0.98 FALSE HMDB:HMDB32293 C 8H 17NO 7 239.1 1.97 Eglumegad 0.786 1 0.99 0.47 0.98 FALSE CASNO:176199-48-7 C 8H 11NO 4 185.1 1.98 Hydroxyprolyl-Alanine 0.786 1 0.96 0.98 FALSE HMDB:HMDB28856 C 8H 14N 2O 4 202.1 1.98 N-Acetylgalactosaminyl lactose 0.777 0.97 0.95 0.77 FALSE HMDB:HMDB41622 C 20H 35NO 16 545.2 1.94 N-Acetyl-b-glucosaminylamine 0.776 0.99 0.94 0.99 FALSE HMDB:HMDB01104 C 8H 16N 2O 5 220.1 1.99 N-(1-Phenylethyl)benzenesulfonamide 0.771 1 0.91 0.73 FALSE CASNO:1146-47-0 C 14H 15NO 2S 261.1 2.07 Methyl 2-amino-4-(4-ethylphenyl)-3-thiophenecarboxylate 0.745 1 0.91 0.32 0.99 FALSE CASNO:350989-89-8 C 14H 15NO 2S 261.1 2.01 N-Trifluoroacetyl-L-methionine methyl ester 0.738 0.69 0.97 0.86 FALSE CASNO:1830-73-5 C 8H 12F 3NO 3S 259 2.17 TPPU_RT1 0.73 0.78 0.9 0.22 FALSE CASNO:1222780-33-7 C 16H 20F 3N 3O 3 359.1 1.98 4-(3-Nitrophenoxy)benzoic acid 0.705 0.78 0.86 0.39 0.91 FALSE CASNO:99847-17-3 C 13H 9NO 5 259 2.03 2-[[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]thio]acetic acid 0.702 1 0.91 0.21 0.98 FALSE CASNO:131817-93-1 C 14H 15NO 2S 261.1 2.01 Cluster of Vaccenic acid_RT2 0.983 1 0.98 0.97 0.99 FALSE CASNO:693-72-1 C 18H 34O 2 282.3 24.83 Vaccenic acid_RT2 0.983 1 0.98 0.97 0.99 FALSE CASNO:693-72-1 C 18H 34O 2 282.3 24.83 Oleic Acid_RT2 0.979 1 0.98 0.96 0.99 FALSE CASNO:112-80-1 C 18H 34O 2 282.3 24.83 Methyl myristoleate 0.977 1 0.7 FALSE CASNO:56219-06-8 C 15H 28O 2 240.2 24.83 Petroselinic acid_RT2 0.977 1 0.98 0.95 0.99 FALSE CASNO:593-39-5 C 18H 34O 2 282.3 24.83 Elaidic Acid_RT2 0.952 1 0.98 0.88 0.99 FALSE CASNO:112-79-8 C 18H 34O 2 282.3 24.83 (S)-3-Methyloxacyclotetradecan-2-one 0.946 1 0.98 0.88 0.75 FALSE CASNO:1212342-55-6 C 14H 26O 2 226.2 24.83 Oleamide_RT1 0.945 1 0.98 0.88 0.96 FALSE CASNO:301-02-0 C 18H 35NO 281.3 24.83 DL-3-hydroxy stearic acid_RT2 0.942 0.99 0.99 0.84 0.99 FALSE INCHIKEY:POMQYTSPMKEQNB-UHFFFAOYSA-N C 18H 36O 3 300.3 24.83 Myristoleic acid 0.941 1 0.98 0.88 0.75 FALSE CASNO:544-64-9 C 14H 26O 2 226.2 24.83 ethyl 9Z-hexadecenoate_RT2 0.934 1 0.98 0.84 0.99 FALSE INCHIKEY:JELGPLUONQGOHF-KTKRTIGZSA-N C 18H 34O 2 282.3 24.83 Undecylenic acid 0.91 1 0.87 0.92 0.66 FALSE HMDB:HMDB33724 C 11H 20O 2 184.1 24.84 Dihydro-alpha-ionone 0.896 1 0.99 0.67 FALSE HMDB:HMDB38026 C 13H 22O 194.2 24.84 9S-hydroxy-octadecanoic acid_RT2 0.896 0.99 0.99 0.99 FALSE INCHIKEY:RKHXDCVAPIMDMG-KRWDZBQOSA-N C 18H 36O 3 300.3 24.83 Methyl 9-undecenoate_RT2 0.894 1 0.98 0.81 FALSE INCHIKEY:RHRCWCJKYPOGNT-ARJAWSKDSA-N C 12H 22O 2 198.2 24.83 Physeteric acid 0.894 1 0.98 0.75 FALSE INCHIKEY:AFGUVBVUFZMJMX-KTKRTIGZSA-N C 14H 26O 2 226.2 24.84 13Z,15Z-Octadecadienal_RT1 0.891 1 0.98 0.96 FALSE INCHIKEY:FBDDFYNEFSLFGI-OUPQRBNQSA-N C 18H 32O 264.2 24.83 15Z-octadecenoic acid_RT2 0.891 1 0.98 0.99 FALSE INCHIKEY:KSIKGJKZYDOVFA-ARJAWSKDSA-N C 18H 34O 2 282.3 24.82 cis-11-Methyl-2-dodecenoic acid_RT1 0.891 1 0.95 0.72 0.7 FALSE CASNO:677354-23-3 C 13H 24O 2 212.2 24.83 4-hydroxy lauric acid 0.883 1 0.98 0.71 0.81 FALSE INCHIKEY:UZNDHCZORMBARB-UHFFFAOYSA-N C 12H 24O 3 216.2 24.83 9E,11-Dodecadienal 0.875 1 0.61 FALSE INCHIKEY:QQGSJQOOBIWRBK-ONEGZZNKSA-N C 12H 20O 180.2 24.83 7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 0.874 1 0.49 FALSE CASNO:92857-25-5 C 15H 28O 2 240.2 24.83 1-(2-Ethyl-2-methyltetrahydro-2H-pyran-4-yl)-1-hexanone 0.869 1 0.98 0.65 0.75 FALSE CASNO:331962-12-0 C 14H 26O 2 226.2 24.83 14-Hydroxymyristic acid 0.855 1 0.98 0.88 0.75 FALSE CASNO:17278-74-9 C 14H 28O 3 244.2 24.84 9(10)-EpOME-d4 0.854 0.77 0.98 0.7 FALSE INCHIKEY:FBUKMFOXMZRGRB-ANOCDKEDSA-N C 18H 28D 4O 3 300.3 24.82 4-Hydroxy-2,6-dimethyl-7-octen-3-one 0.846 1 0.84 0.7 FALSE HMDB:HMDB32119 C 10H 18O 2 170.1 24.82 (4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)methanol_RT1 0.804 1 0.83 0.83 0.38 FALSE CASNO:15103-32-9 C 11H 18O 166.1 24.84 (2,4-Dimethylcyclohexyl)methyl acetate 0.8 1 0.87 0.54 0.66 FALSE CASNO:67634-22-4 C 11H 20O 2 184.1 24.84 (6E,8E)-4,6,8-Megastigmatriene 0.796 1 0.99 0.34 FALSE HMDB:HMDB35180 C 13H 20 176.2 24.85 1-(Cyclododec-1-en-1-yl)ethanone 0.796 1 0.95 0.72 0.36 FALSE CASNO:65938-08-1 C 14H 24O 208.2 24.83 11-hydroxy-dodecanoic acid_RT2 0.794 1 0.98 0.81 FALSE INCHIKEY:KQGAHNAFXMVSGY-UHFFFAOYSA-N C 12H 24O 3 216.2 24.83 5,7-Diethyl-9-methyl-3E,5E,7E,9E-tridecatetraene 0.791 1 0.98 0.88 FALSE INCHIKEY:YPHOOIUBOFURLM-FHIIZRLJSA-N C 18H 30 246.2 24.84 3R-hydroxy-dodecanoic acid 0.785 1 0.98 0.47 0.81 FALSE INCHIKEY:MUCMKTPAZLSKTL-LLVKDONJSA-N C 12H 24O 3 216.2 24.82 5Z-Undecenyl acetate_RT1 0.784 1 0.95 0.67 FALSE INCHIKEY:DGWXCKOENZVCHY-FPLPWBNLSA-N C 13H 24O 2 212.2 24.83 2-amino-octadecanoic acid_RT5 0.764 0.97 0.91 0.99 FALSE INCHIKEY:XRKBQVGBWJWJJJ-UHFFFAOYSA-N C 18H 37NO 2 299.3 24.83 3-Hydroxynonyl acetate 0.756 1 0.87 0.66 FALSE HMDB:HMDB32443 C 11H 22O 3 202.2 24.85 9(S)-HODE-d4 0.754 0.77 0.98 0.31 FALSE INCHIKEY:NPDSHTNEKLQQIJ-VKLCZNAWSA-N C 18H 28D 4O 3 300.3 24.82 Tridihexethyl_RT1 0.753 0.77 0.98 0.57 FALSE HMDB:HMDB14648 C 21H 36NO 318.3 24.82 2-amino-decanoic acid 0.745 1 0.84 0.7 FALSE INCHIKEY:JINGUCXQUOKWKH-UHFFFAOYSA-N C 10H 21NO 2 187.2 24.82 2,6-decadienal 0.733 1 0.8 0.34 FALSE INCHIKEY:YDVQFZHTUSXTLE-KQWYESAVSA-N C 10H 16O 152.1 24.82 m-Cymene 0.725 1 0.23 FALSE HMDB:HMDB13806 C 12H 18 162.1 24.82 Palmitoyl-EA_RT3 0.725 0.97 0.91 0.34 0.99 FALSE INCHIKEY:HXYVTAGFYLMHSO-UHFFFAOYSA-N C 18H 37NO 2 299.3 24.83 D-erythro-Sphingosine C-15_RT2 0.724 1 0.49 FALSE CASNO:86555-28-4 C 15H 31NO 2 257.2 24.84 Cluster of Di(propylene glycol) butyl ether 0.981 1 0.99 1 1 FALSE CASNO:29911-28-2 C 10H 22O 3 190.2 16.53 Di(propylene glycol) butyl ether 0.981 1 0.99 1 1 FALSE CASNO:29911-28-2 C 10H 22O 3 190.2 16.53 Di(propylene glycol) tert-butyl ether 0.963 1 0.99 0.99 1 FALSE CASNO:132739-31-2 C 10H 22O 3 190.2 16.53 Glycocholic acid_RT2 0.926 0.97 0.99 0.82 1 FALSE CASNO:475-31-0 C 26H 43NO 6 465.3 16.53 4S-Methylhexan-3-one 0.799 1 1 0.97 FALSE INCHIKEY:ULPMRIXXHGUZFA-LURJTMIESA-N C 7H 14O 114.1 16.53 1,1-Diethoxy-2-hexene 0.798 1 0.99 0.95 FALSE HMDB:HMDB29760 C 10H 20O 2 172.1 16.53 Sodium glycocholate_RT2 0.793 0.97 0.99 0.62 FALSE HMDB:HMDB32596 C 26H 43NO 6 465.3 16.52 Cucurbic acid_RT2 0.725 0.71 0.92 1 FALSE HMDB:HMDB29388 C 12H 20O 3 212.1 16.53 2-Ethyloctanoic acid 0.708 1 0.99 0.23 0.97 FALSE CASNO:25234-25-7 C 10H 20O 2 172.1 16.53 Cluster of Triethyl phosphate 0.981 1 1 1 0.99 FALSE CASNO:78-40-0 C 6H 15O 4P 182.1 14.49 Triethyl phosphate 0.981 1 1 1 0.99 FALSE CASNO:78-40-0 C 6H 15O 4P 182.1 14.49 Dorrigocin B 0.978 0.98 0.99 0.99 FALSE CASNO:158446-30-1 C 27H 41NO 8 507.3 14.49 9-(Acetyloxy)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate 0.968 0.98 0.99 0.99 FALSE CASNO:1379769-93-3 C 27H 38O 8 490.3 14.49 Decanoylcarnitine 0.936 0.99 0.98 0.92 0.94 FALSE HMDB:HMDB00651 C 17H 33NO 4 315.2 14.48 FR901464 0.793 0.98 0.99 0.14 FALSE INCHIKEY:PJKVJJDQXZARCA-QHYZBLTGSA-N C 27H 41NO 8 507.3 14.49 Ala Gly Pro His Lys 0.79 0.54 0.9 0.84 FALSE INCHIKEY:ICOXDYWOXUCAGA-HJWJTTGWSA-N C 22H 36N 8O 6 508.3 14.49 Diethylphosphate 0.765 1 1 0.4 0.9 FALSE HMDB:HMDB12209 C 4H 11O 4P 154 14.49 gamma-Glutamyl-beta-aminopropiononitrile 0.719 0.78 0.87 0.99 FALSE HMDB:HMDB60477 C 8H 13N 3O 3 199.1 14.49 Cluster of Tyramine_RT3 0.98 1 0.99 1 0.89 FALSE CASNO:51-67-2 C 8H 11NO 137.1 2.38 Tyramine_RT3 0.98 1 0.99 1 0.89 FALSE CASNO:51-67-2 C 8H 11NO 137.1 2.38 2.alpha.-Mannobiose_RT3 0.965 0.98 0.99 0.96 0.97 FALSE CASNO:15548-39-7 C 12H 22O 11 342.1 2.17 [4-(Aminomethyl)phenyl]methanol_RT3 0.962 1 0.99 0.99 0.82 FALSE CASNO:39895-56-2 C 8H 11NO 137.1 2.08 Sucrose_RT3 0.959 0.98 0.99 0.94 0.98 FALSE CASNO:57-50-1 C 12H 22O 11 342.1 2.66 Melibiose_RT3 0.957 0.98 0.99 0.98 0.97 FALSE CASNO:585-99-9 C 12H 22O 11 342.1 2.04 4-O-.beta.-Galactopyranosyl-D-mannopyranose_RT3 0.951 0.98 0.99 0.97 0.97 FALSE CASNO:20869-27-6 C 12H 22O 11 342.1 2.21 Lactulose_RT3 0.949 0.98 0.99 0.91 0.97 FALSE CASNO:4618-18-2 C 12H 22O 11 342.1 2.61 Cellobiose_RT3 0.948 0.98 0.99 0.96 0.97 FALSE HMDB:HMDB00055 C 12H 22O 11 342.1 2.49 4-Hydrazino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine 0.941 0.85 0.97 0.98 FALSE CASNO:68380-54-1 C 11H 10N 6 226.1 2.4 2,5-Dimethoxy-4-nitrophenethylamine 0.938 0.99 0.86 0.98 FALSE CASNO:261789-00-8 C 10H 14N 2O 4 226.1 2.54 3-[3-(Trifluoromethyl)benzyl]piperidine 0.936 0.82 0.97 0.98 FALSE CASNO:625454-25-3 C 13H 16F 3N 243.1 2.69 Pro Glu 0.928 0.99 0.86 0.82 FALSE INCHIKEY:QLROSWPKSBORFJ-BQBZGAKWSA-N C 10H 16N 2O 5 244.1 2.2 Pro Gln 0.928 0.99 0.86 0.98 FALSE INCHIKEY:SHAQGFGGJSLLHE-BQBZGAKWSA-N C 10H 17N 3O 4 243.1 2.52 Porphobilinogen 0.928 0.99 0.86 0.97 FALSE CASNO:487-90-1 C 10H 14N 2O 4 226.1 2.67 Leucrose_RT3 0.928 0.98 0.99 0.9 0.97 FALSE CASNO:7158-70-5 C 12H 22O 11 342.1 2.47 2-Methylglutaric acid_RT2 0.908 1 0.89 0.85 0.98 FALSE CASNO:18069-17-5 C 6H 10O 4 146.1 2.69 2-Methoxybenzylamine_RT2 0.894 1 0.99 0.99 0.82 FALSE CASNO:6850-57-3 C 8H 11NO 137.1 2.09 Isonicotinic acid 0.891 1 0.98 0.99 0.98 FALSE CASNO:55-22-1 C 6H 5NO 2 123 2.95 Methylglutaric acid_RT2 0.886 1 0.89 0.83 0.98 FALSE HMDB:HMDB00752 C 6H 10O 4 146.1 2.99 Maltose_RT3 0.885 0.98 0.99 0.97 0.97 FALSE CASNO:69-79-4 C 12H 22O 11 342.1 1.99 8-Phenyl-9H-purine-2,6-diamine 0.866 0.85 0.97 0.59 FALSE CASNO:26216-55-7 C 11H 10N 6 226.1 2.08 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole 0.866 0.85 0.97 0.93 FALSE CASNO:63927-95-7 C 11H 10N 6 226.1 2.52 6.alpha.-Mannobiose_RT3 0.865 0.98 0.99 0.71 0.97 FALSE CASNO:6614-35-3 C 12H 22O 11 342.1 2.47 2-[3-(Trifluoromethyl)benzyl]piperidine_RT1 0.861 0.82 0.97 0.98 FALSE CASNO:794501-01-2 C 13H 16F 3N 243.1 2.56 Senecioic acid_RT2 0.86 0.99 0.91 0.94 0.93 FALSE HMDB:HMDB00509 C 5H 8O 2 100.1 2.95 Werneriachromene 0.856 0.55 0.84 0.97 FALSE CASNO:92632-00-3 C 15H 16O 3 244.1 2.52 BICINE_RT2 0.853 1 0.89 0.93 0.98 FALSE CASNO:150-25-4 C 6H 13NO 4 163.1 3.04 Antibiotic NFAT 133 0.85 0.99 0.58 0.98 FALSE CASNO:165133-85-7 C 17H 24O 3 276.2 2.61 2,3-Diphenylpropanoic acid 0.846 0.55 0.84 0.97 FALSE CASNO:3333-15-1 C 15H 14O 2 226.1 2.37 1,5-Anhydrosorbitol 0.84 1 0.89 0.64 0.98 FALSE HMDB:HMDB02712 C 6H 12O 5 164.1 2.98 13-Oxo-8(14)-podocarpen-18-oic acid 0.835 0.99 0.58 0.98 FALSE CASNO:63976-69-2 C 17H 24O 3 276.2 2.67 Metolachlor ESA 0.833 0.82 0.67 0.74 FALSE CASNO:171118-09-5 C 15H 23NO 5S 329.1 2.38 Veratraldehyde, azine 0.82 0.55 0.73 0.98 FALSE CASNO:17745-86-7 C 18H 20N 2O 4 328.1 2.74 N-(2-Amino-4-phenyl-1H-imidazol-1-yl)-N'-(2-fluorophenyl)urea 0.786 0.74 0.79 0.62 FALSE CASNO:924017-57-2 C 16H 14FN 5O 311.1 2.08 3-(Diphenylphosphino)-1-propylamine 0.776 0.54 0.86 0.89 FALSE CASNO:16605-03-1 C 15H 18NP 243.1 2.53 (4R,10E)-3,11-Dimethyl-4,8,9,12-tetrahydro-4,7-(metheno)furo[3,2-c]oxacycloundecin-6-one 0.771 0.55 0.84 0.97 FALSE CASNO:728-61-0 C 15H 16O 3 244.1 2.51 His Ser Ser 0.769 0.88 0.97 0.62 FALSE INCHIKEY:VIJMRAIWYWRXSR-CIUDSAMLSA-N C 12H 19N 5O 6 329.1 2.09 7-Methylguanine 0.767 1 0.85 0.5 0.98 FALSE CASNO:578-76-7 C 6H 7N 5O 165.1 2.95 N-[3-(1H-Imidazol-1-yl)propyl]-9H-purin-6-amine 0.766 0.85 0.97 0.59 FALSE CASNO:537666-87-8 C 11H 13N 7 243.1 2.08 Gingerol 0.76 0.99 0.58 0.39 FALSE HMDB:HMDB05783 C 17H 26O 4 294.2 2.49 N2-Methylguanine 0.75 1 0.85 0.97 FALSE HMDB:HMDB06040 C 6H 7N 5O 165.1 2.94 Kevetrin 0.745 1 0.84 0.74 FALSE CASNO:500863-50-3 C 5H 9N 3S 143.1 2.97 Tyr Phe 0.735 0.55 0.73 0.97 FALSE INCHIKEY:CGWAPUBOXJWXMS-HOTGVXAUSA-N C 18H 20N 2O 4 328.1 2.51 Cluster of Aspartylglycosamine_RT1 0.98 0.98 1 1 0.88 FALSE HMDB:HMDB00489 C 12H 21N 3O 8 335.1 1.67 Aspartylglycosamine_RT1 0.98 0.98 1 1 0.88 FALSE HMDB:HMDB00489 C 12H 21N 3O 8 335.1 1.67 L-Isoleucinamide 0.958 1 0.98 0.99 0.98 FALSE CASNO:14445-54-6 C 6H 14N 2O 130.1 1.68 Ala Ala 0.91 1 0.98 0.84 0.97 FALSE INCHIKEY:DEFJQIDDEAULHB-IMJSIDKUSA-N C 6H 12N 2O 3 160.1 1.74 5-Aminovaleric acid_RT1 0.894 0.99 0.64 0.98 0.92 FALSE CASNO:660-88-8 C 5H 11NO 2 117.1 1.74 4-Chloro-8-methoxy-5H-pyrimido[5,4-b]indole 0.858 0.65 0.78 0.98 FALSE CASNO:98792-03-1 C 11H 8ClN 3O 233 1.72 5-Amino-1-(3-chloro-4-methylphenyl)-1H-pyrazole-4-carbonitrile 0.858 0.65 0.78 0.98 FALSE CASNO:58791-81-4 C 11H 9ClN 4 232.1 1.68 4-Aminopentanoic acid_RT1 0.852 0.99 0.64 0.9 0.92 FALSE CASNO:13880-74-5 C 5H 11NO 2 117.1 1.77 Ser Ala_RT1 0.849 0.94 0.88 0.98 FALSE INCHIKEY:SSJMZMUVNKEENT-IMJSIDKUSA-N C 6H 12N 2O 4 176.1 1.67 Arg Pro 0.844 0.99 0.97 0.85 0.51 FALSE INCHIKEY:LQJAALCCPOTJGB-YUMQZZPRSA-N C 11H 21N 5O 3 271.2 1.66 O-Succinyl-L-homoserine 0.817 0.71 0.97 0.67 0.93 FALSE CASNO:1492-23-5 C 8H 13NO 6 219.1 1.77 N-(3-Chloro-4-methylphenyl)hydrazinecarbothioamide 0.817 0.96 0.77 0.98 FALSE CASNO:78862-75-6 C 8H 10ClN 3S 215 1.68 L-Alanyl-.beta.-alanine 0.811 1 0.98 0.75 0.97 FALSE CASNO:52788-02-0 C 6H 12N 2O 3 160.1 1.67 D-Valine, methyl ester 0.803 1 0.79 0.85 0.98 FALSE CASNO:21685-47-2 C 6H 13NO 2 131.1 1.68 Asp Thr Thr_RT1 0.795 0.98 1 0.44 0.93 FALSE INCHIKEY:RSMZEHCMIOKNMW-GSSVUCPTSA-N C 12H 21N 3O 8 335.1 1.72 Fluvoxamine 0.789 0.86 0.96 0.45 0.98 FALSE CASNO:54739-18-3 C 15H 21F 3N 2O 2 318.2 1.68 3-[(Methylsulfonyl)amino]benzoic acid 0.783 0.68 0.59 0.81 FALSE CASNO:28547-13-9 C 8H 9NO 4S 215 1.66 PyroGlu-Cys 0.783 0.68 0.59 0.92 FALSE INCHIKEY:WXWXRKGUFHVCCD-UHFFFAOYSA-N C 8H 12N 2O 4S 232.1 1.7 Cyclopropylacetic acid_RT1 0.781 0.99 0.64 0.89 0.92 FALSE CASNO:5239-82-7 C 5H 8O 2 100.1 1.81 Methionyl-Serine 0.768 0.99 0.91 0.78 FALSE HMDB:HMDB28982 C 8H 16N 2O 4S 236.1 1.67 Pro Gly Gln 0.763 0.99 0.94 0.36 0.92 FALSE INCHIKEY:JMVQDLDPDBXAAX-YUMQZZPRSA-N C 12H 20N 4O 5 300.1 1.71 Pro Gln Gly 0.758 0.99 0.94 0.41 0.7 FALSE INCHIKEY:ZPPVJIJMIKTERM-YUMQZZPRSA-N C 12H 20N 4O 5 300.1 1.68 Val Gly Thr 0.755 0.99 0.93 0.42 0.34 FALSE INCHIKEY:KZKMBGXCNLPYKD-YEPSODPASA-N C 11H 21N 3O 5 275.1 1.69 1-Hexanethiol 0.752 0.85 0.93 0.7 FALSE HMDB:HMDB39806 C 6H 14S 118.1 1.68 Ala-Ser 0.749 0.94 0.88 0.34 FALSE CASNO:3303-41-1 C 6H 12N 2O 4 176.1 1.66 Gly Pro Gln 0.743 0.99 0.94 0.37 0.92 FALSE INCHIKEY:HJARVELKOSZUEW-YUMQZZPRSA-N C 12H 20N 4O 5 300.1 1.75 Ala Pro Asn 0.742 0.99 0.94 0.37 0.78 FALSE INCHIKEY:VQAVBBCZFQAAED-FXQIFTODSA-N C 12H 20N 4O 5 300.1 1.68 N-(3,4-Dichlorobenzyl)cyclopropanamine 0.742 0.87 0.59 0.92 FALSE CASNO:90919-75-8 C 10H 11Cl 2N 215 1.75 Ethyl aconitate 0.742 0.71 0.97 0.93 FALSE HMDB:HMDB40275 C 8H 10O 6 202 1.72 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid_RT1 0.741 0.99 0.64 0.57 0.92 FALSE HMDB:HMDB00351 C 5H 10O 3 118.1 1.75 Glu Lys_RT1 0.74 0.99 0.93 0.57 0.2 FALSE INCHIKEY:BBBXWRGITSUJPB-YUMQZZPRSA-N C 11H 21N 3O 5 275.1 1.71 Gly Lys Asn 0.74 0.99 0.94 0.56 0.67 FALSE INCHIKEY:BXICSAQLIHFDDL-YUMQZZPRSA-N C 12H 23N 5O 5 317.2 1.69 Zinophos 0.736 0.98 0.88 0.4 0.92 FALSE CASNO:297-97-2 C 8H 13N 2O 3PS 248 1.69 4-Methoxyphenylethanol sulfate 0.733 0.73 0.94 0.92 FALSE HMDB:HMDB29229 C 9H 12O 6S 248 1.69 N-Methyl-2-pyrrolidinone 0.719 0.98 0.62 FALSE CASNO:872-50-4 C 5H 9NO 99.1 1.74 6-Chloro-4-(N-cyclopropylamino)-2-(methylthio)pyrimidine 0.717 0.96 0.77 0.06 FALSE CASNO:951884-05-2 C 8H 10ClN 3S 215 1.68 Propanamide, 2-hydroxy-N-[2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl]- 0.711 0.63 0.82 0.43 0.98 FALSE CASNO:896736-21-3 C 16H 21NO 3 275.2 1.69 Lys Glu_RT1 0.711 0.99 0.93 0.28 0.92 FALSE INCHIKEY:UGTZHPSKYRIGRJ-YUMQZZPRSA-N C 11H 21N 3O 5 275.1 1.76 2-[(Methylsulfonyl)amino]benzoic acid 0.708 0.68 0.59 0.7 FALSE CASNO:162787-61-3 C 8H 9NO 4S 215 1.68 2-((4-Methylpiperazin-1-yl)methyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-ol 0.703 0.8 0.71 0.39 0.97 FALSE CASNO:20886-99-1 C 16H 22N 4OS 318.2 1.7 Cluster of N-Acetyl-D-phenylalanine 0.979 1 0.99 1 0.91 FALSE CASNO:10172-89-1 C 11H 13NO 3 207.1 13.28 N-Acetyl-D-phenylalanine 0.979 1 0.99 1 0.91 FALSE CASNO:10172-89-1 C 11H 13NO 3 207.1 13.28 4-Acetyl-L-phenylalanine 0.954 1 0.99 0.97 0.91 FALSE CASNO:122555-04-8 C 11H 13NO 3 207.1 13.28 L-Phenylalanine_RT3 0.951 1 0.94 0.99 0.87 FALSE CASNO:63-91-2 C 9H 11NO 2 165.1 13.28 2-Amino-1-phenylethanol_RT4 0.873 0.99 0.94 0.96 0.84 FALSE CASNO:7568-93-6 C 8H 11NO 137.1 13.29 Ethyl 2-aminobenzoate_RT3 0.78 1 0.94 0.87 FALSE HMDB:HMDB33589 C 9H 11NO 2 165.1 13.27 N-isopropylterephthalamic acid 0.702 1 0.99 0.21 0.91 FALSE HMDB:HMDB60608 C 11H 13NO 3 207.1 13.27 Cluster of Nutriacholic acid_RT5 0.978 0.98 1 0.97 1 FALSE HMDB:HMDB00467 C 24H 38O 4 390.3 17.63 Nutriacholic acid_RT5 0.978 0.98 1 0.97 1 FALSE HMDB:HMDB00467 C 24H 38O 4 390.3 17.63 Cholic acid_RT3 0.971 0.98 1 0.97 1 FALSE CASNO:81-25-4 C 24H 40O 5 408.3 17.62 Hyocholic acid_RT3 0.97 0.98 1 0.97 1 FALSE HMDB:HMDB00760 C 24H 40O 5 408.3 17.63 Di-n-octyl phthalate_RT2 0.963 0.98 1 0.99 1 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 17.63 3-Oxo-5beta-chol-9(11)-en-24-oic Acid_RT4 0.876 0.98 0.94 0.99 FALSE INCHIKEY:TYXMQFBZGAEZPJ-JVYWEBAWSA-N C 24H 36O 3 372.3 17.63 Trp-Leu-Lys 0.856 0.87 0.93 1 FALSE INCHIKEY:RRVUOLRWIZXBRQ-UHFFFAOYSA-N C 23H 35N 5O 4 445.3 17.64 3b,7a,12a-Trihydroxy-5a-Cholanoic acid_RT3 0.796 0.98 1 1 FALSE HMDB:HMDB00376 C 24H 40O 5 408.3 17.63 delta2-THA_RT4 0.768 0.98 0.92 0.99 FALSE INCHIKEY:CAOQRBMKUULMGN-AWZVLNPTSA-N C 24H 34O 2 354.3 17.63 Piritramide 0.759 0.81 0.97 0.45 FALSE HMDB:HMDB41990 C 27H 34N 4O 430.3 17.65 Lys Ile Trp 0.756 0.87 0.93 0.01 FALSE INCHIKEY:GFWLIJDQILOEPP-HSCHXYMDSA-N C 23H 35N 5O 4 445.3 17.65 15-keto Latanoprost 0.727 0.89 0.91 0.38 0.53 FALSE INCHIKEY:DKYCMQSMHPIBBZ-VIZYZFHWSA-N C 26H 38O 5 430.3 17.63 Nabilone_RT1 0.703 0.98 0.94 0.21 0.99 FALSE CASNO:51022-71-0 C 24H 36O 3 372.3 17.62 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol_RT1 0.702 0.98 0.92 0.27 0.99 FALSE CASNO:2416-95-7 C 24H 34O 2 354.3 17.62 Cluster of cis-9,10-Epoxystearic acid_RT1 0.978 0.99 0.98 0.98 0.96 FALSE CASNO:2443-39-2 C 18H 34O 3 298.3 19.1 cis-9,10-Epoxystearic acid_RT1 0.978 0.99 0.98 0.98 0.96 FALSE CASNO:2443-39-2 C 18H 34O 3 298.3 19.1 6-keto stearic acid_RT1 0.912 0.99 0.98 0.8 0.96 FALSE INCHIKEY:QZLYZQUYIQGGOQ-UHFFFAOYSA-N C 18H 34O 3 298.3 19.05 Linoleic acid_RT1 0.909 1 0.98 0.84 0.84 FALSE CASNO:60-33-3 C 18H 32O 2 280.2 19.05 5-HOME(2)_RT1 0.893 0.99 0.98 0.96 FALSE INCHIKEY:VXSVRGKQXAZESE-DTQAZKPQSA-N C 18H 34O 3 298.3 19.05 Lepadin D_RT3 0.793 0.99 0.98 0.84 FALSE INCHIKEY:LNSIIDDYOVTXHK-YQZYXFPUSA-N C 18H 35NO 2 297.3 19.06 9,12,15-octadecatrienal_RT1 0.762 1 0.89 0.81 FALSE INCHIKEY:TUCMDDWTBVMRTP-IUQGRGSQSA-N C 18H 30O 262.2 19.05 5,6-dihydroxy stearic acid_RT1 0.752 0.97 0.87 0.96 FALSE INCHIKEY:VAAGTTZMSIIGFU-UHFFFAOYSA-N C 18H 36O 4 316.3 19.05 Cluster of Stearolic acid_RT2 0.976 1 1 0.98 0.98 FALSE CASNO:506-24-1 C 18H 32O 2 280.2 23.36 Stearolic acid_RT2 0.976 1 1 0.98 0.98 FALSE CASNO:506-24-1 C 18H 32O 2 280.2 23.36 Farnesyl acetone_RT2 0.927 1 1 0.88 0.97 FALSE INCHIKEY:LTUMRKDLVGQMJU-IUBLYSDUSA-N C 18H 30O 262.2 23.36 11Z,13E-Hexadecadienyl acetate_RT2 0.898 1 1 0.98 FALSE INCHIKEY:JDEZPVDDXSKIMP-DEQVHDEQSA-N C 18H 32O 2 280.2 23.36 6-Hydroxyoctadec-4-enoic acid_RT3 0.871 1 1 0.72 0.98 FALSE CASNO:1235702-07-4 C 18H 34O 3 298.3 23.36 11-HOME(9)_RT4 0.798 1 1 0.98 FALSE INCHIKEY:MHBZYZVYSHCDLI-NTCAYCPXSA-N C 18H 34O 3 298.3 23.36 Linoleamide_RT2 0.793 1 0.98 0.97 FALSE INCHIKEY:SFIHQZFZMWZOJV-HZJYTTRNSA-N C 18H 33NO 279.3 23.36 Cluster of 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 0.975 1 0.97 1 0.97 FALSE CASNO:1962-75-0 C 16H 22O 4 278.2 24.18 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 0.975 1 0.97 1 0.97 FALSE CASNO:1962-75-0 C 16H 22O 4 278.2 24.18 Mono-2-ethylhexyl phthalate_RT2 0.957 1 0.97 0.99 0.97 FALSE CASNO:4376-20-9 C 16H 22O 4 278.2 24.18 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one_RT2 0.886 1 0.98 0.97 0.95 FALSE HMDB:HMDB38318 C 8H 7NO 3 165 24.18 Monoisobutyl phthalate 0.844 1 0.92 0.69 0.95 FALSE CASNO:30833-53-5 C 12H 14O 4 222.1 24.18 Diisobutyl phthalate_RT3 0.788 1 0.97 0.97 FALSE HMDB:HMDB13835 C 16H 22O 4 278.2 24.18 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone 0.772 1 0.92 0.79 FALSE HMDB:HMDB29226 C 12H 14O 4 222.1 24.18 Cluster of N-Acetylneuraminic Acid 0.975 0.99 0.99 0.98 0.99 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 2.52 N-Acetylneuraminic Acid 0.975 0.99 0.99 0.98 0.99 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 2.52 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT1 0.937 0.99 0.98 0.93 0.99 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 2.54 Glutamyl-Tyrosine 0.815 0.77 0.86 0.99 FALSE HMDB:HMDB28831 C 14H 17N 2O 6 309.1 2.54 3-[(Ethylanilino)methyl]benzenesulfonic acid_RT1 0.814 0.82 0.64 0.79 0.99 FALSE CASNO:101-11-1 C 15H 17NO 3S 291.1 2.52 N-(1-Deoxy-1-fructosyl)threonine 0.795 0.99 0.99 0.6 FALSE HMDB:HMDB37843 C 10H 19NO 8 281.1 2.47 N-Succinyl-L,L-2,6-diaminopimelate_RT1 0.78 0.99 0.94 0.99 FALSE HMDB:HMDB12267 C 11H 18N 2O 7 290.1 2.49 Cluster of beta-muricholic acid_RT2 0.974 0.99 0.99 0.98 0.95 FALSE INCHIKEY:DKPMWHFRUGMUKF-CRKPLTDNSA-N C 24H 40O 5 408.3 17.03 beta-muricholic acid_RT2 0.974 0.99 0.99 0.98 0.95 FALSE INCHIKEY:DKPMWHFRUGMUKF-CRKPLTDNSA-N C 24H 40O 5 408.3 17.03 3,7,12-Trihydroxycholan-24-oic acid (stereoisomer unknown)_RT2 0.967 0.99 0.99 0.96 0.95 FALSE INCHIKEY:BHQCQFFYRZLCQQ-UHFFFAOYSA-N C 24H 40O 5 408.3 17.07 Nutriacholic acid_RT4 0.958 0.98 0.98 0.94 0.94 FALSE HMDB:HMDB00467 C 24H 38O 4 390.3 17.01 12-Ketodeoxycholic acid_RT4 0.937 0.98 0.98 0.93 0.94 FALSE CASNO:5130-29-0 C 24H 38O 4 390.3 17.01 Cholic acid_RT2 0.931 0.99 0.99 0.9 0.95 FALSE CASNO:81-25-4 C 24H 40O 5 408.3 17.05 1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene_RT3 0.796 1 0.99 0.76 FALSE HMDB:HMDB39760 C 24H 34O 2 354.3 17.04 Allocholic acid_RT2 0.796 0.99 0.99 0.95 FALSE INCHIKEY:BHQCQFFYRZLCQQ-PGHAKIONSA-N C 24H 40O 5 408.3 17.09 6alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid_RT4 0.791 0.98 0.98 0.94 FALSE INCHIKEY:IJKCGHHONSZERK-RCUHMIDFSA-N C 24H 38O 4 390.3 17.09 Cluster of D-Tryptophan 0.972 0.98 0.92 1 0.98 FALSE CASNO:153-94-6 C 11H 12N 2O 2 204.1 9.9 D-Tryptophan 0.972 0.98 0.92 1 0.98 FALSE CASNO:153-94-6 C 11H 12N 2O 2 204.1 9.9 Indolelactic acid_RT1 0.958 0.98 0.92 0.99 0.98 FALSE CASNO:1821-52-9 C 11H 11NO 3 205.1 9.9 DL-Tryptophan 0.955 0.98 0.92 0.98 0.98 FALSE CASNO:54-12-6 C 11H 12N 2O 2 204.1 9.9 4-Hydroxyantipyrine 0.869 0.98 0.92 0.98 FALSE HMDB:HMDB60878 C 11H 12N 2O 2 204.1 9.9 3-Hydroxymethylantipyrine 0.852 0.98 0.92 0.65 0.98 FALSE HMDB:HMDB13840 C 11H 12N 2O 2 204.1 9.9 Serotonin 0.84 0.99 0.95 0.86 0.87 FALSE CASNO:50-67-9 C 10H 12N 2O 176.1 9.9 3-Methylquinolin-4-amine 0.838 0.99 0.95 0.65 0.87 FALSE CASNO:19701-33-8 C 10H 10N 2 158.1 9.9 Methyl 1-methoxy-1H-indole-3-carboxylate_RT1 0.769 0.98 0.92 0.98 FALSE HMDB:HMDB32755 C 11H 11NO 3 205.1 9.9 Glycyl-Phenylalanine_RT1 0.766 0.98 0.91 0.98 FALSE HMDB:HMDB28848 C 11H 14N 2O 3 222.1 9.9 rac-.alpha.-Methylkynurenine_RT1 0.732 0.98 0.91 0.29 0.98 FALSE CASNO:1798018-43-5 C 11H 14N 2O 3 222.1 9.9 Tryptamine_RT2 0.732 0.98 0.65 0.74 0.82 FALSE CASNO:61-54-1 C 10H 12N 2 160.1 9.91 3-amino-2-naphthoic acid 0.731 0.98 0.92 0.36 0.98 FALSE CASNO:5959-52-4 C 11H 9NO 2 187.1 9.9 1-Methoxy-1H-indole-3-acetonitrile 0.729 0.98 0.79 0.45 FALSE HMDB:HMDB40973 C 11H 10N 2O 186.1 9.9 3-(4-Methylphenyl)-1H-pyrazole-4-carbaldehyde 0.703 0.98 0.79 0.35 0.87 FALSE CASNO:350988-62-4 C 11H 10N 2O 186.1 9.9 Cluster of Chenodeoxycholic acid_RT2 0.972 0.98 0.96 0.96 0.9 FALSE CASNO:474-25-9 C 24H 40O 4 392.3 18.92 Chenodeoxycholic acid_RT2 0.972 0.98 0.96 0.96 0.9 FALSE CASNO:474-25-9 C 24H 40O 4 392.3 18.92 Deoxycholic acid_RT2 0.969 0.98 0.96 0.97 0.9 FALSE CASNO:83-44-3 C 24H 40O 4 392.3 18.92 6-trans-LTB4_RT2 0.969 0.99 0.95 0.82 FALSE INCHIKEY:VNYSSYRCGWBHLG-UKNWISKWSA-N C 20H 32O 4 336.2 18.94 Isohydroxycholic acid_RT2 0.965 0.98 0.96 0.96 0.9 FALSE INCHIKEY:DGABKXLVXPYZII-MMTMODRTSA-N C 24H 40O 4 392.3 18.93 Ursodeoxycholic acid_RT2 0.962 0.98 0.96 0.96 0.9 FALSE CASNO:128-13-2 C 24H 40O 4 392.3 18.93 3-Ketopetromyzonol_RT2 0.961 0.98 0.96 0.94 0.9 FALSE CASNO:359436-56-9 C 24H 40O 4 392.3 18.92 8,15-DiHETE_RT2 0.959 0.99 0.95 0.82 FALSE HMDB:HMDB10219 C 20H 32O 4 336.2 18.95 8,12-iso-iPF2.alpha.-VI 1,5- lactone_RT2 0.959 0.99 0.95 0.82 FALSE INCHIKEY:AWRLHDHWBSHXSP-DCOIXEBESA-N C 20H 32O 4 336.2 18.93 Ginkgolic acid II_RT2 0.94 1 0.99 0.87 0.9 FALSE CASNO:111047-30-4 C 24H 38O 3 374.3 18.91 3b-Hydroxy-5-cholenoic acid_RT2 0.93 1 0.99 0.82 0.9 FALSE CASNO:5255-17-4 C 24H 38O 3 374.3 18.93 Merulinic acid_RT2 0.924 1 0.99 0.88 0.9 FALSE CASNO:69506-63-4 C 24H 38O 3 374.3 18.91 9-HEPE_RT2 0.896 0.99 0.99 0.82 FALSE HMDB:HMDB60053 C 20H 30O 3 318.2 18.94 7beta,12beta-Dihydroxy-5beta-cholan-24-oic Acid_RT3 0.885 0.98 0.96 0.63 FALSE INCHIKEY:ZHCAAZIHTDCFJX-RTHCORENSA-N C 24H 40O 4 392.3 18.94 PGF2.alpha. diethyl amide_RT2 0.85 0.84 0.93 0.93 FALSE INCHIKEY:YWBNJEOWDZQOCB-GAKHGXDESA-N C 24H 43NO 4 409.3 18.92 Docosahexaenoic acid ethyl ester_RT2 0.833 1 0.99 0.55 0.9 FALSE CASNO:81926-94-5 C 24H 36O 2 356.3 18.91 Spiculisporic acid 0.816 0.99 0.96 0.77 0.9 FALSE CASNO:469-77-2 C 17H 28O 6 328.2 18.92 chola-4,6-dien-24-oic acid_RT2 0.797 1 0.99 0.9 FALSE INCHIKEY:GEVCCQBVZLDDJV-HGZXIFPPSA-N C 24H 36O 2 356.3 18.9 Sugiol_RT1 0.796 0.99 0.99 0.82 FALSE HMDB:HMDB36564 C 20H 28O 2 300.2 18.94 5,8,11-Eicosatriynoic Acid_RT1 0.792 0.99 0.99 0.48 0.82 FALSE CASNO:13488-22-7 C 20H 28O 2 300.2 18.92 Cedronellone_RT1 0.791 0.99 0.99 0.43 0.82 FALSE CASNO:113473-19-1 C 20H 28O 2 300.2 18.94 N,N-(2,2-dihydroxy-ethyl) arachidonoyl amine_RT1 0.785 0.98 0.96 0.63 FALSE INCHIKEY:HVEFQBBVYPUGOM-DOFZRALJSA-N C 24H 41NO 3 391.3 18.91 5-HPETE_RT2 0.784 0.99 0.95 0.54 FALSE HMDB:HMDB11135 C 20H 32O 4 336.2 18.94 Linderic acid_RT1 0.758 0.99 0.88 0.29 FALSE INCHIKEY:GCORITRBZMICMI-CMDGGOBGSA-N C 12H 22O 2 198.2 18.91 Prostaglandin F2.alpha. diethylamide_RT2 0.75 0.84 0.93 0.63 FALSE INCHIKEY:YWBNJEOWDZQOCB-OLQRRHNSSA-N C 24H 43NO 4 409.3 18.96 Cluster of Blood Group H Trisaccharide_RT2 0.97 0.96 0.97 0.95 0.88 FALSE CASNO:60797-31-1 C 20H 35NO 15 529.2 2.06 Blood Group H Trisaccharide_RT2 0.97 0.96 0.97 0.95 0.88 FALSE CASNO:60797-31-1 C 20H 35NO 15 529.2 2.06 Lewis A trisaccharide_RT2 0.968 0.96 0.97 0.99 0.88 FALSE CASNO:56570-03-7 C 20H 35NO 15 529.2 2.17 Lewis X trisaccharide_RT2 0.967 0.96 0.97 0.96 0.88 FALSE CASNO:71208-06-5 C 20H 35NO 15 529.2 2.15 Gly Asn Gly Thr Ile 0.96 0.89 0.98 0.93 FALSE INCHIKEY:RJDGRNQLSYAKQW-WIWFPBMBSA-N C 18H 32N 6O 8 460.2 2.04 N-Acetyllactosamine_RT2 0.959 0.96 0.95 0.97 0.48 FALSE HMDB:HMDB01542 C 14H 25NO 11 383.1 2.07 Blood Group A Trisaccharide_RT2 0.951 0.96 0.97 0.9 0.88 FALSE CASNO:49777-13-1 C 20H 35NO 15 529.2 2.07 Leu Gly Ala Asp Ser 0.95 0.89 0.98 0.88 FALSE INCHIKEY:FQQTVNGBJKVSTA-BJDJZHNGSA-N C 18H 31N 5O 9 461.2 2.24 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose_RT2 0.946 0.96 0.95 0.98 0.39 FALSE CASNO:489-52-1 C 14H 25NO 11 383.1 2.05 Asn Pro Asp 0.938 0.88 0.95 0.85 FALSE INCHIKEY:YRTOMUMWSTUQAX-FXQIFTODSA-N C 13H 20N 4O 7 344.1 2.05 dUMP 0.908 0.88 0.86 0.91 FALSE HMDB:HMDB01409 C 9H 13N 2O 8P 308 1.85 2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-carboxamide 0.904 0.94 0.79 0.91 FALSE CASNO:1100345-25-2 C 17H 20N 4O 2S 344.1 2 SB 431542 0.904 0.86 0.85 0.85 FALSE CASNO:301836-41-9 C 22H 16N 4O 3 384.1 2.07 Cys Glu Met 0.899 0.95 0.8 0.91 FALSE INCHIKEY:SDXQKJAWASHMIZ-CIUDSAMLSA-N C 13H 23N 3O 6S 2 381.1 1.84 7-Hydroxy-9,14-dimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one 0.897 0.77 0.8 0.93 FALSE CASNO:1174387-18-8 C 21H 20O 7 384.1 2.06 Naloxone N-oxide 0.889 0.58 0.89 0.92 FALSE CASNO:112242-14-5 C 19H 21NO 5 343.1 1.96 S-Adenosylhomocysteine 0.888 0.82 0.83 0.88 FALSE CASNO:979-92-0 C 14H 20N 6O 5S 384.1 1.96 Scriptaid_RT3 0.884 0.57 0.91 0.88 FALSE CASNO:287383-59-9 C 18H 18N 2O 4 326.1 1.89 Glp-Trp-OEt 0.884 0.57 0.91 0.88 FALSE CASNO:87694-58-4 C 18H 21N 3O 4 343.2 2 3-(3,4-Dimethoxyphenyl)-6-methoxy-4-methylcoumarin 0.882 0.58 0.89 0.92 FALSE CASNO:720674-34-0 C 19H 18O 5 326.1 1.88 Lactitol 0.879 0.98 0.95 0.75 FALSE CASNO:585-86-4 C 12H 24O 11 344.1 2.07 2-[(4-Hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid_RT1 0.878 0.99 0.68 0.92 FALSE CASNO:412958-99-7 C 21H 18O 5S 382.1 2.15 3-(3,4-Dimethoxyphenyl)-7-methoxy-4-methylcoumarin 0.877 0.58 0.89 0.88 FALSE CASNO:720674-23-7 C 19H 18O 5 326.1 1.88 Teucrin A 0.877 0.58 0.89 0.92 FALSE CASNO:12798-51-5 C 19H 20O 6 344.1 2.04 6a,7,8,12a-Tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione 0.877 0.58 0.89 0.92 FALSE CASNO:1137413-53-6 C 19H 20O 6 344.1 2.04 (3R,5S)-5-(Furan-3-yl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione 0.877 0.58 0.89 0.91 FALSE CASNO:1083306-85-7 C 19H 20O 6 344.1 2.1 Ser Val Gln Glu 0.875 0.89 0.98 0.88 FALSE INCHIKEY:QXSQJUYZDLUJOC-RMIALFOJSA-N C 18H 31N 5O 9 461.2 2.31 Gly Asn Val Thr Ala 0.875 0.89 0.98 0.75 FALSE INCHIKEY:SLWNZKHWEWBFOJ-BTXSVYSASA-N C 18H 32N 6O 8 460.2 2.05 Wampetin 0.872 0.77 0.8 0.92 FALSE CASNO:89824-26-0 C 21H 18O 6 366.1 2.18 4-[4-(4-Aminophenoxy)-2,3,5,6-tetrafluorophenoxy]aniline 0.871 0.56 0.88 0.92 FALSE CASNO:65247-06-5 C 18H 12F 4N 2O 2 364.1 2.06 Unguinol 0.867 0.58 0.89 0.91 FALSE CASNO:36587-59-4 C 19H 18O 5 326.1 2.1 Elmycin A 0.867 0.58 0.89 0.91 FALSE CASNO:128061-13-2 C 19H 20O 6 344.1 1.95 Isodeoxyelephantopin 0.867 0.58 0.89 0.91 FALSE CASNO:38927-54-7 C 19H 20O 6 344.1 1.82 1-[2-(1,3-Benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol 0.867 0.58 0.89 0.92 FALSE CASNO:1083200-83-2 C 19H 18O 5 326.1 2.15 Pro Asn Asn 0.863 0.88 0.95 0.85 FALSE INCHIKEY:WWAQEUOYCYMGHB-FXQIFTODSA-N C 13H 21N 5O 6 343.1 2.05 L-655,240 0.862 0.58 0.84 0.88 FALSE CASNO:103253-15-2 C 21H 21ClFNO 2 373.1 2.02 CAY10622 0.853 0.78 0.74 0.62 FALSE CASNO:1038549-25-5 C 25H 25N 5O 3 443.2 1.96 Ala Trp Trp 0.853 0.78 0.74 0.88 FALSE INCHIKEY:CKIBTNMWVMKAHB-RWGOJESNSA-N C 25H 27N 5O 4 461.2 2.11 1-[4-(Benzyloxy)phenyl]piperazine 0.84 0.61 0.79 0.85 FALSE CASNO:144881-52-7 C 17H 20N 2O 268.2 1.95 Resorcinolnaphthalein 0.836 0.76 0.67 0.92 FALSE CASNO:41307-63-5 C 24H 14O 5 382.1 2.05 4-Methylerlotinib 0.828 0.67 0.73 0.93 FALSE CASNO:1346601-52-2 C 23H 25N 3O 4 407.2 2.12 (2E)-2-Cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide_RT2 0.799 0.57 0.91 0.88 FALSE CASNO:340319-45-1 C 18H 18N 2O 4 326.1 1.87 2-(Prop-1-en-2-yl)-1,2-dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]furo[3,2-g]chromen-6a(12aH)-ol 0.797 0.77 0.8 0.88 FALSE CASNO:1796982-70-1 C 21H 18O 6 366.1 2.33 Methyl 2-thiofuroate_RT2 0.796 0.99 0.99 0.8 FALSE HMDB:HMDB37762 C 6H 6O 2S 142 1.71 Cerasidin 0.792 0.58 0.89 0.8 FALSE INCHIKEY:IAUDUEQNUVKNBT-SOFGYWHQSA-N C 19H 20O 6 344.1 1.87 2-METHYL-5,7,8-TRIMETHOXYISOFLAVONE 0.792 0.58 0.89 0.75 FALSE INCHIKEY:BFCBHPPLWHZOIQ-UHFFFAOYSA-N C 19H 18O 5 326.1 2.05 (9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (Z)-2-methylbut-2-enoate 0.792 0.58 0.89 0.88 FALSE CASNO:1588975-96-5 C 19H 20O 6 344.1 2.29 N,O-Didesmethylvenlafaxine glucuronide_RT1 0.788 0.73 0.8 0.68 FALSE HMDB:HMDB61167 C 21H 31NO 8 425.2 2.07 O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose_RT2 0.784 0.96 0.97 0.86 FALSE HMDB:HMDB02060 C 20H 35NO 15 529.2 1.96 1-[(Z)-But-2-en-2-yl]-3,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid 0.781 0.99 0.36 0.91 FALSE CASNO:2063783-57-1 C 20H 18O 7 370.1 2.04 Imidazolelactic acid 0.779 1 0.94 0.91 FALSE HMDB:HMDB02320 C 6H 8N 2O 3 156.1 1.72 Melibiitol 0.779 0.98 0.95 0.75 FALSE HMDB:HMDB06791 C 12H 24O 11 344.1 2.03 Fucosyllactose_RT2 0.777 0.96 0.95 0.97 FALSE HMDB:HMDB06620 C 18H 32O 15 488.2 2.06 2-(acetylamino)-1,5-anhydro-2-deoxy-4-O-b-D-galactopyranosyl-D-arabino-Hex-1-enitol 0.777 0.96 0.95 0.39 FALSE HMDB:HMDB02282 C 14H 23NO 10 365.1 1.99 4-Hydroxyestrone sulfate 0.776 1 0.93 0.04 FALSE HMDB:HMDB12779 C 18H 22O 6S 366.1 2.11 Egenine 0.775 0.99 0.36 0.88 FALSE CASNO:6883-44-9 C 20H 19NO 6 369.1 2.12 Sesamolin 0.775 0.99 0.36 0.91 FALSE CASNO:526-07-8 C 20H 18O 7 370.1 2.12 Ala Glu Lys Asp 0.775 0.89 0.98 0.48 FALSE INCHIKEY:QCWNYNJGXTVOLY-BJDJZHNGSA-N C 18H 31N 5O 9 461.2 2.07 N-(5-Chloro-2-methoxyphenyl)-N'-(5-methyl-3-isoxazolyl)urea 0.774 0.74 0.75 0.8 FALSE CASNO:625117-60-4 C 12H 12ClN 3O 3 281.1 1.91 Paulownin 0.77 0.99 0.36 0.91 FALSE CASNO:13040-46-5 C 20H 18O 7 370.1 2.12 Methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate 0.77 0.99 0.36 0.92 FALSE CASNO:913690-70-7 C 20H 18O 7 370.1 2.16 Met-Phe-Lys 0.77 0.87 0.67 0.85 FALSE INCHIKEY:NLDXSXDCNZIQCN-UHFFFAOYSA-N C 20H 32N 4O 4S 424.2 2.07 Sulfometuron methyl 0.767 0.51 0.84 0.8 FALSE CASNO:74222-97-2 C 15H 16N 4O 5S 364.1 1.91 Bensulide 0.766 0.82 0.46 0.8 FALSE CASNO:741-58-2 C 14H 24NO 4PS 3 397.1 1.98 N-(2,6-Diisopropylphenyl)-5-methyl-3-isoxazolecarboxamide 0.765 0.61 0.79 0.88 FALSE CASNO:130403-04-2 C 17H 22N 2O 2 286.2 1.89 Meridinol 0.76 0.99 0.36 0.91 FALSE CASNO:120051-54-9 C 20H 18O 7 370.1 2.13 Altertoxin I 0.76 0.99 0.36 0.92 FALSE CASNO:56258-32-3 C 20H 16O 6 352.1 2.18 5,8-Dihydro-4H-spiro[4a,8a-epoxynaphthalene-1,2'-naphtho[1,8-de][1,3]dioxine]-4,5,8-triol 0.76 0.99 0.36 0.88 FALSE CASNO:1214080-52-0 C 20H 16O 6 352.1 2.12 Difenoxin 0.758 0.91 0.62 0.88 FALSE CASNO:28782-42-5 C 28H 28N 2O 2 424.2 2.31 2-(1-{[2-(Methylamino)-5-pyrimidinyl]methyl}-3-piperidinyl)-6-(2-thienyl)-4-pyrimidinol 0.757 0.96 0.91 0.44 0.8 FALSE CASNO:1381289-58-2 C 19H 22N 6OS 382.2 1.85 N-Desmethylflunitrazepam 0.749 0.97 0.31 0.91 FALSE CASNO:2558-30-7 C 15H 10FN 3O 3 299.1 1.81 3-Chloro-N-(1-naphthyl)benzamide 0.745 0.91 0.88 0.62 FALSE CASNO:96963-51-8 C 17H 12ClNO 281.1 2.11 Xanthotoxol glucoside 0.74 0.84 0.9 0.48 FALSE HMDB:HMDB38626 C 17H 16O 9 364.1 2.11 Fluazifop-P-butyl 0.734 0.6 0.7 0.62 FALSE CASNO:79241-46-6 C 19H 20F 3NO 4 383.1 2.11 2,8-bis-Trifluoromethyl-4-quinoline carboxylic acid 0.73 0.66 0.96 0.11 FALSE HMDB:HMDB60726 C 12H 5F 6NO 2 309 2.11 4-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]pyridine 0.719 0 0.9 0.66 0.92 FALSE CASNO:4329-78-6 C 12H 9N 5 223.1 1.79 4-[5-[(1R)-1-[5-(3-Chlorophenyl)-3-isoxazolyl]ethoxy]-4-methyl-4H-1,2,4-triazol-3-yl]pyridine 0.715 0.7 0.37 0.88 FALSE CASNO:934282-55-0 C 19H 16ClN 5O 2 381.1 1.84 rac-4-Sulfoxypropranolol 0.715 0.92 0.48 0.91 FALSE CASNO:87075-33-0 C 16H 21NO 6S 355.1 1.91 B-Trisaccharide_RT1 0.706 0.96 0.95 0.21 0.97 FALSE HMDB:HMDB06601 C 18H 32O 15 488.2 2.04 Cluster of DL-Phenylalanine_RT2 0.969 0.99 0.94 1 0.99 FALSE CASNO:150-30-1 C 9H 11NO 2 165.1 7.05 DL-Phenylalanine_RT2 0.969 0.99 0.94 1 0.99 FALSE CASNO:150-30-1 C 9H 11NO 2 165.1 7.05 2-Amino-1-phenylethanol_RT3 0.948 0.99 0.93 0.99 0.98 FALSE CASNO:7568-93-6 C 8H 11NO 137.1 7.03 2-(Methylamino)-2-phenylacetic acid_RT1 0.944 0.99 0.94 0.97 0.99 FALSE CASNO:74641-60-4 C 9H 11NO 2 165.1 7.08 Gentiatibetine_RT2 0.779 0.99 0.94 0.99 FALSE HMDB:HMDB33485 C 9H 11NO 2 165.1 7.09 1,2,3,4,5,6-Hexahydro-7H-cyclopenta[b]pyridin-7-one_RT5 0.776 0.99 0.93 0.98 FALSE HMDB:HMDB39657 C 8H 11NO 137.1 7.08 Lentialexin_RT3 0.767 0.98 0.91 0.79 FALSE HMDB:HMDB38997 C 8H 8O 120.1 6.98 Cluster of L-Arginine 0.969 1 0.96 0.99 0.99 FALSE CASNO:74-79-3 C 6H 14N 4O 2 174.1 1.51 L-Arginine 0.969 1 0.96 0.99 0.99 FALSE CASNO:74-79-3 C 6H 14N 4O 2 174.1 1.51 DL-Arginine 0.889 1 0.96 1 0.99 FALSE CASNO:7200-25-1 C 6H 14N 4O 2 174.1 1.52 Methyl 4-hydroxy-3,5-dimethoxybenzoate_RT1 0.831 0.9 0.62 0.87 FALSE CASNO:884-35-5 C 10H 12O 5 212.1 1.52 2-Amino-3-(1H-pyrazol-1-yl)propanoic acid 0.793 1 0.86 0.57 0.98 FALSE CASNO:28024-60-4 C 6H 9N 3O 2 155.1 1.51 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 0.792 0.99 0.98 0.96 FALSE HMDB:HMDB34879 C 12H 24N 2O 7 308.2 1.51 L-2-Amino-3-(1-pyrazolyl)propanoic acid 0.754 1 0.86 0.98 FALSE HMDB:HMDB34267 C 6H 9N 3O 2 155.1 1.51 3-(4-Hydroxy-5,7-dimethyl-3-methylene-2-oxo-3,3a,4,5,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)propyl acetate 0.749 0.66 0.94 0.43 0.99 FALSE CASNO:479191-56-5 C 17H 24O 5 308.2 1.51 2-Pyrimidinemethanamine 0.722 0.99 0.88 0.55 0.87 FALSE CASNO:75985-45-4 C 5H 7N 3 109.1 1.51 Cluster of Kynurenic acid 0.966 1 1 1 0.97 FALSE CASNO:492-27-3 C 10H 7NO 3 189 12.33 Kynurenic acid 0.966 1 1 1 0.97 FALSE CASNO:492-27-3 C 10H 7NO 3 189 12.33 2-(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide 0.896 1 1 0.99 0.97 FALSE CASNO:26513-79-1 C 10H 10N 2O 3 206.1 12.35 Ethyldiethanolamine 0.724 1 0.76 FALSE CASNO:139-87-7 C 6H 15NO 2 133.1 12.31 Cluster of L-Threonine 0.965 1 1 1 0.98 FALSE CASNO:72-19-5 C 4H 9NO 3 119.1 1.77 L-Threonine 0.965 1 1 1 0.98 FALSE CASNO:72-19-5 C 4H 9NO 3 119.1 1.77 Citrulline_RT1 0.963 1 0.99 1 0.95 FALSE CASNO:372-75-8 C 6H 13N 3O 3 175.1 1.77 Asn-Gly-Asn 0.932 0.88 0.93 0.82 FALSE CASNO:245036-54-8 C 10H 17N 5O 6 303.1 1.74 Creatine 0.928 1 0.83 1 0.99 FALSE CASNO:57-00-1 C 4H 9N 3O 2 131.1 1.78 N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1 0.871 0.99 0.94 FALSE CASNO:383417-47-8 C 5H 10N 2O 3 146.1 1.77 Azimsulfuron 0.87 0.81 0.78 0.88 FALSE CASNO:120162-55-2 C 13H 16N 10O 5S 424.1 1.75 N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine 0.865 0.52 0.86 0.95 FALSE CASNO:3001-92-1 C 15H 17N 3O 4 303.1 1.73 L-Threoninamide 0.863 0.99 0.87 0.98 0.94 FALSE CASNO:49705-99-9 C 4H 10N 2O 2 118.1 1.77 Prositagliptin ketone 0.847 0.84 0.92 0.86 FALSE CASNO:764667-65-4 C 16H 12F 6N 4O 2 406.1 1.67 CAY10535 0.827 0.66 0.68 0.95 FALSE INCHIKEY:AHBPOHBDSHUMKH-UHFFFAOYSA-N C 18H 21N 3O 7S 423.1 1.73 2-Guanidinopropionic acid 0.804 1 0.83 0.82 0.99 FALSE CASNO:67337-40-0 C 4H 9N 3O 2 131.1 1.78 2-[(2-Butoxy-4-pyrimidinyl)amino]benzoic acid 0.801 0.57 0.69 0.98 FALSE CASNO:324778-34-9 C 15H 17N 3O 3 287.1 1.77 Argininic acid_RT1 0.797 1 0.99 0.95 FALSE HMDB:HMDB03148 C 6H 13N 3O 3 175.1 1.77 APF 0.789 0.7 0.59 0.95 FALSE INCHIKEY:SKRNNOWWEXPZBB-UHFFFAOYSA-N C 26H 17NO 5 423.1 1.74 Nicotinamide riboside 0.779 0.74 0.91 0.59 0.71 FALSE HMDB:HMDB00855 C 11H 15N 2O 5 255.1 1.7 Ser Ser Phe 0.776 0.19 0.98 FALSE INCHIKEY:ILZAUMFXKSIUEF-SRVKXCTJSA-N C 15H 21N 3O 6 339.1 1.79 Phe His 0.775 0.52 0.86 0.98 FALSE INCHIKEY:OHUXOEXBXPZKPT-STQMWFEESA-N C 15H 18N 4O 3 302.1 1.77 4-Isoxazolepropanoic acid, .alpha.-amino-2,3-dihydro-5-methyl-3-oxo- 0.767 0 0.96 0.76 0.95 FALSE CASNO:77521-29-0 C 7H 10N 2O 4 186.1 1.68 Asn His 0.766 0.94 0.93 0.05 FALSE INCHIKEY:FFMIYIMKQIMDPK-BQBZGAKWSA-N C 10H 15N 5O 4 269.1 1.77 Ile-Thr-OH 0.761 0.19 0.98 FALSE INCHIKEY:KNZJCWPREBLLHP-LNIZJEQCSA-N C 15H 20N 2O 7 340.1 1.8 4H-Pyrrolo[3,2-c]pyridin-4-one, 1,5,6,7-tetrahydro-2-[2-(3-quinolinyl)-4-pyridinyl]- 0.748 0 0.95 FALSE CASNO:724711-21-1 C 21H 16N 4O 340.1 1.77 3-(3,4-Dimethoxyphenyl)-6-ethoxy-4-methylcoumarin 0.747 0 0.95 FALSE CASNO:720674-30-6 C 20H 20O 5 340.1 1.77 (3-Pyrazol-1-ylbenzyl)amine 0.746 0 0.81 0.94 FALSE CASNO:687635-04-7 C 10H 11N 3 173.1 1.74 MCI-186 0.746 0 0.81 0.98 FALSE CASNO:89-25-8 C 10H 10N 2O 174.1 1.75 1-Methyl-1H-indole-3-carboxamide 0.746 0 0.81 0.99 FALSE CASNO:118959-44-7 C 10H 10N 2O 174.1 1.75 [5-(Pyridin-3-yl)furan-2-yl]methanamine 0.746 0 0.81 0.95 FALSE CASNO:837376-48-4 C 10H 10N 2O 174.1 1.75 Licocoumarone 0.746 0 0.95 FALSE CASNO:118524-14-4 C 20H 20O 5 340.1 1.74 Neobavaisoflavone 0.735 0 0.95 FALSE CASNO:41060-15-5 C 20H 18O 4 322.1 1.78 1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-2-propanol 0.734 0 0.96 0.86 0.95 FALSE CASNO:3366-95-8 C 7H 11N 3O 3 185.1 1.8 5-Butyl-1,3,5-triazinane-2-thione 0.728 0 0.98 0.99 FALSE CASNO:2669-95-6 C 7H 15N 3S 173.1 1.74 Papaverine 0.728 0 0.94 FALSE CASNO:58-74-2 C 20H 21NO 4 339.1 1.74 Licoflavanone 0.728 0 0.95 FALSE INCHIKEY:CGKWSLSAYABZTL-UHFFFAOYSA-N C 20H 20O 5 340.1 1.75 1(6H)-Pyridazinebutanoic acid, 6-imino-3-(4-methoxyphenyl)- 0.726 0.57 0.69 0.88 FALSE CASNO:105538-73-6 C 15H 17N 3O 3 287.1 1.78 Benzamide, 4-(acetylamino)-N-(2-aminophenyl)- 0.726 0.57 0.69 0.98 FALSE CASNO:112522-64-2 C 15H 15N 3O 2 269.1 1.77 N-Cyclohexyl-4-methoxybenzene-1-sulfonamide 0.723 0.7 0.62 0.68 FALSE CASNO:169945-43-1 C 13H 19NO 3S 269.1 1.67 D-Glutamine_RT1 0.721 0.99 0.65 FALSE CASNO:5959-95-5 C 5H 10N 2O 3 146.1 1.76 3-Glucosyl-2,3',4,4',6-pentahydroxybenzophenone 0.717 0.94 0.78 0.86 FALSE HMDB:HMDB32645 C 19H 20O 11 424.1 1.78 Decarbamoylneosaxitoxin 0.717 0.87 0.82 0.71 FALSE HMDB:HMDB33663 C 9H 16N 6O 4 272.1 1.84 Licoflavone A 0.712 0 0.95 FALSE CASNO:61153-77-3 C 20H 18O 4 322.1 1.81 Probenecid 0.706 0.79 0.82 0.6 FALSE CASNO:57-66-9 C 13H 19NO 4S 285.1 1.78 Difloxacin 0.701 0.71 0.85 0.3 0.98 FALSE CASNO:98106-17-3 C 21H 19F 2N 3O 3 399.1 1.75 N,N-Dimethyldodecylamine N-oxide 0.963 1 1 0.99 0.96 FALSE CASNO:1643-20-5 C 14H 31NO 229.2 15.34 Cluster of L-Lysine 0.963 1 1 0.99 0.98 FALSE CASNO:56-87-1 C 6H 14N 2O 2 146.1 1.48 L-Lysine 0.963 1 1 0.99 0.98 FALSE CASNO:56-87-1 C 6H 14N 2O 2 146.1 1.48 22-Hydroxymifepristone 0.951 0.83 0.95 0.98 FALSE CASNO:105012-15-5 C 29H 35NO 3 445.3 1.56 Irbesartan 0.937 0.99 0.86 0.77 FALSE CASNO:138402-11-6 C 25H 28N 6O 428.2 1.65 Ranitidine_RT1 0.865 0.99 0.95 0.65 0.98 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 1.57 D-Pipecolic acid 0.837 1 0.79 0.95 0.98 FALSE CASNO:1723-00-8 C 6H 11NO 2 129.1 1.47 ZK118182 isopropyl ester 0.81 0.96 0.52 0.98 FALSE CASNO:154927-31-8 C 23H 37ClO 5 428.2 1.49 Garcinoic acid 0.783 0.84 0.96 0.46 0.98 FALSE CASNO:91893-83-3 C 27H 38O 4 426.3 1.6 (S)-lipoic acid 0.783 0.98 0.96 0.21 FALSE HMDB:HMDB14312 C 8H 14O 2S 2 206 1.51 Jervine 0.782 0.84 0.96 0.45 0.98 FALSE CASNO:469-59-0 C 27H 39NO 3 425.3 1.5 PC(O-6:0/O-6:0) 0.782 0.99 0.95 0.96 FALSE INCHIKEY:IQYIEYGHUQSRSF-HXUWFJFHSA-N C 20H 44NO 6P 425.3 1.52 Litcubinine_RT1 0.755 0.85 0.94 0.6 FALSE HMDB:HMDB32650 C 18H 20NO 4 314.1 1.51 SR 49498 0.752 0.99 0.86 0.33 FALSE HMDB:HMDB13845 C 25H 30N 6O 2 446.2 1.49 Cluster of Di-n-octyl phthalate_RT3 0.962 0.98 1 0.99 0.81 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 38.82 Di-n-octyl phthalate_RT3 0.962 0.98 1 0.99 0.81 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 38.82 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic Acid_RT5 0.796 0.98 1 0.81 FALSE INCHIKEY:AIHWGPJJINPTRP-GYNBETSRSA-N C 24H 40O 5 408.3 38.94 Noradrenochrome_RT4 0.71 1 0.73 0.63 FALSE HMDB:HMDB13030 C 8H 7NO 3 165 38.7 Cluster of L-Methionine_RT3 0.961 1 1 0.99 0.92 FALSE CASNO:63-68-3 C 5H 11NO 2S 149.1 2.78 L-Methionine_RT3 0.961 1 1 0.99 0.92 FALSE CASNO:63-68-3 C 5H 11NO 2S 149.1 2.78 (2-Methoxyethoxy)propanoic acid 0.861 1 0.89 0.85 FALSE HMDB:HMDB59705 C 6H 12O 4 148.1 2.02 N-(2-Hydroxyethyl)isonicotinamide 0.837 0.99 0.81 0.74 0.92 FALSE CASNO:6265-74-3 C 8H 10N 2O 2 166.1 2.36 2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)hexopyranoside_RT2 0.833 0.82 0.89 0.75 FALSE CASNO:94492-21-4 C 31H 40O 15 652.2 2.48 Adrenochrome 0.792 1 0.78 0.62 0.92 FALSE CASNO:54-06-8 C 9H 9NO 3 179.1 2.79 3-Methyl sulfolene_RT2 0.79 1 0.97 0.91 FALSE HMDB:HMDB59667 C 5H 8O 2S 132 2.86 Lactodifucotetraose_RT2 0.787 0.95 0.99 0.52 FALSE HMDB:HMDB06587 C 24H 42O 19 634.2 2.94 1-Deoxy-D-glucitol 0.785 1 0.66 0.88 FALSE INCHIKEY:SKCKOFZKJLZSFA-UHFFFAOYSA-N C 6H 14O 5 166.1 2.03 3-Nitrophenethyl alcohol 0.78 0.99 0.81 0.57 0.92 FALSE CASNO:52022-77-2 C 8H 9NO 3 167.1 2.36 2-(4-Methoxyphenoxy)acetohydrazide_RT1 0.767 1 0.78 0.5 0.92 FALSE CASNO:21953-91-3 C 9H 12N 2O 3 196.1 2.59 Fagomine_RT2 0.761 1 0.89 0.85 FALSE HMDB:HMDB33453 C 6H 13NO 3 147.1 2.02 N-(4-Hydroxyphenyl)glycine 0.758 0.99 0.81 0.71 0.92 FALSE CASNO:122-87-2 C 8H 9NO 3 167.1 2.69 3-(Ethoxycarbonyl)-4-methyl-1H-pyrrole-2-carboxylic acid 0.739 1 0.78 0.66 0.92 FALSE CASNO:6277-13-0 C 9H 11NO 4 197.1 2.89 2-(Dimethylamino)nicotinic acid 0.706 0.99 0.81 0.3 0.92 FALSE CASNO:883787-29-9 C 8H 10N 2O 2 166.1 2.24 Cluster of L-Glutamine_RT4 0.961 0.99 0.98 1 0.97 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 3.58 L-Glutamine_RT4 0.961 0.99 0.98 1 0.97 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 3.58 Pyroglutamic acid_RT2 0.895 0.99 0.98 1 0.97 FALSE CASNO:98-79-3 C 5H 7NO 3 129 3.65 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 0.853 0.99 0.95 0.9 0.93 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 3.43 3-[(Ethylanilino)methyl]benzenesulfonic acid_RT2 0.778 0.78 0.67 0.73 0.93 FALSE CASNO:101-11-1 C 15H 17NO 3S 291.1 3.48 Oxoglutaric acid_RT2 0.756 1 0.87 0.69 FALSE CASNO:328-50-7 C 5H 6O 5 146 3.51 2-(2-Nitrophenyl)-2,3-dihydro-1H-perimidine 0.713 0.51 0.77 0.55 0.97 FALSE CASNO:73858-16-9 C 17H 13N 3O 2 291.1 3.54 Cluster of Tyramine_RT2 0.96 1 0.98 0.99 0.98 FALSE CASNO:51-67-2 C 8H 11NO 137.1 2.95 Tyramine_RT2 0.96 1 0.98 0.99 0.98 FALSE CASNO:51-67-2 C 8H 11NO 137.1 2.95 Melibiose_RT2 0.96 1 1 0.98 0.96 FALSE CASNO:585-99-9 C 12H 22O 11 342.1 2.49 N6-Acetyl-L-lysine_RT2 0.96 0.99 0.98 0.99 0.92 FALSE HMDB:HMDB00206 C 8H 16N 2O 3 188.1 2.52 Lactulose_RT2 0.955 1 1 0.92 0.96 FALSE CASNO:4618-18-2 C 12H 22O 11 342.1 2.78 6.alpha.-Mannobiose_RT2 0.953 1 1 0.89 0.97 FALSE CASNO:6614-35-3 C 12H 22O 11 342.1 2.72 2-Acetamido-2-deoxy-3-O-(.alpha.-L-fucopyranosyl)-D-glucopyranose_RT2 0.911 0.99 0.94 0.88 0.91 FALSE CASNO:209977-50-4 C 14H 25NO 10 367.1 2.95 N-Acetylglutamine_RT1 0.881 1 0.93 0.99 0.75 FALSE HMDB:HMDB06029 C 7H 12N 2O 4 188.1 2.97 Uracil 0.875 0.99 0.89 1 0.97 FALSE CASNO:66-22-8 C 4H 4N 2O 2 112 2.94 4-Vinylphenol_RT2 0.848 1 0.9 0.91 0.98 FALSE CASNO:2628-17-3 C 8H 8O 120.1 2.95 2-Amino-4-methylpentanoic acid ethylamide_RT2 0.842 1 0.94 0.86 0.93 FALSE CASNO:859194-78-8 C 8H 18N 2O 158.1 2.73 Fucosyllactose_RT3 0.794 0.97 1 0.94 FALSE HMDB:HMDB06620 C 18H 32O 15 488.2 2.94 Alanyl-Valine_RT2 0.793 0.99 0.98 0.92 FALSE HMDB:HMDB28700 C 8H 16N 2O 3 188.1 2.06 3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose_RT2 0.778 0.99 0.94 0.66 FALSE HMDB:HMDB06700 C 14H 25NO 10 367.1 2.93 N-Methylcalystegine B2_RT2 0.771 0.99 0.92 0.93 FALSE HMDB:HMDB36604 C 8H 15NO 4 189.1 2.97 Salicylcurcumin 0.764 0.54 0.87 0.58 0.98 FALSE CASNO:1236545-54-2 C 19H 16O 4 308.1 2.95 Warfarin_RT2 0.75 0.54 0.87 0.5 0.98 FALSE CASNO:81-81-2 C 19H 16O 4 308.1 2.95 .beta.-Estradiol-3-glucuronide-17-sulfate 0.747 0.97 0.86 0.51 FALSE CASNO:84123-28-4 C 24H 32O 11S 528.2 2.96 6,7-Dimethyl-8-(1-D-ribityl)lumazine_RT3 0.737 0.88 0.87 0.79 FALSE HMDB:HMDB03826 C 13H 18N 4O 6 326.1 2.94 Miglitol 0.726 0.99 0.92 0.33 0.93 FALSE CASNO:72432-03-2 C 8H 17NO 5 207.1 2.85 B-Trisaccharide_RT2 0.723 0.97 1 0.21 0.97 FALSE HMDB:HMDB06601 C 18H 32O 15 488.2 2.95 7,2',4',5'-Tetramethoxyflavone_RT2 0.721 0.6 0.97 0.96 FALSE INCHIKEY:WNAGNQBPWYEERY-UHFFFAOYSA-N C 19H 18O 6 342.1 2.07 Pd-Ib 0.719 0.6 0.97 0.33 0.96 FALSE CASNO:78416-90-7 C 19H 18O 6 342.1 2.74 Bisdesmethoxycurcumin_RT2 0.705 0.54 0.87 0.45 0.83 FALSE INCHIKEY:YXAKCQIIROBKOP-HSSGTREWSA-N C 19H 16O 4 308.1 2.96 TPPU_RT2 0.705 0.78 0.87 0.37 0.96 FALSE CASNO:1222780-33-7 C 16H 20F 3N 3O 3 359.1 2.65 Cluster of Sphingosine_RT2 0.96 0.99 0.99 0.99 0.98 FALSE CASNO:123-78-4 C 18H 37NO 2 299.3 16.47 Sphingosine_RT2 0.96 0.99 0.99 0.99 0.98 FALSE CASNO:123-78-4 C 18H 37NO 2 299.3 16.47 Elaidamide_RT1 0.703 0.99 0.98 0.43 0.94 FALSE INCHIKEY:FATBGEAMYMYZAF-MDZDMXLPSA-N C 18H 35NO 281.3 16.47 Cluster of N-Acetylvaline_RT1 0.958 1 0.96 1 0.82 FALSE HMDB:HMDB11757 C 7H 13NO 3 159.1 11.12 N-Acetylvaline_RT1 0.958 1 0.96 1 0.82 FALSE HMDB:HMDB11757 C 7H 13NO 3 159.1 11.12 Hexaethylene glycol 0.897 0.99 1 1 0.98 FALSE CASNO:2615-15-8 C 12H 26O 7 282.2 11.11 PF-622 0.885 0.57 0.95 0.82 FALSE CASNO:898235-65-9 C 21H 22N 4O 346.2 11.11 Gln Val Thr 0.847 0.99 0.85 0.82 FALSE INCHIKEY:HNAUFGBKJLTWQE-IFFSRLJSSA-N C 14H 26N 4O 6 346.2 11.09 Ile Thr Asn 0.847 0.99 0.85 0.72 FALSE INCHIKEY:SAEWJTCJQVZQNZ-IUKAMOBKSA-N C 14H 26N 4O 6 346.2 11.11 Ser Gln Leu 0.847 0.99 0.85 0.98 FALSE INCHIKEY:OJPHFSOMBZKQKQ-GUBZILKMSA-N C 14H 26N 4O 6 346.2 11.1 Ethosuximide 0.782 0.99 0.76 0.81 0.72 FALSE CASNO:77-67-8 C 7H 11NO 2 141.1 11.11 Metharbital_RT2 0.774 1 0.92 0.82 FALSE HMDB:HMDB14606 C 9H 14N 2O 3 198.1 11.08 Gln Ser Ile 0.747 0.99 0.85 0.03 FALSE INCHIKEY:SXFPZRRVWSUYII-KBIXCLLPSA-N C 14H 26N 4O 6 346.2 11.1 1-(3,4-Difluorophenyl)piperazine 0.726 0.51 0.95 0.47 0.82 FALSE CASNO:255893-57-3 C 10H 12F 2N 2 198.1 11.1 Cluster of Mono-2-ethylhexyl phthalate_RT1 0.957 1 0.97 0.99 0.83 FALSE CASNO:4376-20-9 C 16H 22O 4 278.2 21.8 Mono-2-ethylhexyl phthalate_RT1 0.957 1 0.97 0.99 0.83 FALSE CASNO:4376-20-9 C 16H 22O 4 278.2 21.8 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one_RT1 0.875 1 0.92 0.98 0.6 FALSE HMDB:HMDB38318 C 8H 7NO 3 165 21.81 Emmotin A_RT2 0.789 1 0.97 0.83 FALSE INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 21.8 Cluster of 4-formyl Indole_RT2 0.957 1 0.96 1 0.96 FALSE CASNO:1074-86-8 C 9H 7NO 145.1 14.06 4-formyl Indole_RT2 0.957 1 0.96 1 0.96 FALSE CASNO:1074-86-8 C 9H 7NO 145.1 14.06 5,6,7,8-Tetrahydroquinoxaline_RT2 0.787 1 0.96 0.49 FALSE HMDB:HMDB33154 C 8H 10N 2 134.1 14.07 4-(3-Pyridyl)-3-butenoic acid_RT3 0.786 1 0.96 0.96 FALSE HMDB:HMDB01424 C 9H 9NO 2 163.1 14.06 Cluster of Chenodeoxycholic acid_RT3 0.957 0.98 0.99 0.98 0.98 FALSE CASNO:474-25-9 C 24H 40O 4 392.3 20.1 Chenodeoxycholic acid_RT3 0.957 0.98 0.99 0.98 0.98 FALSE CASNO:474-25-9 C 24H 40O 4 392.3 20.1 Alloursodeoxycholic acid_RT4 0.794 0.98 0.99 0.96 FALSE INCHIKEY:RUDATBOHQWOJDD-SHOXBNBYSA-N C 24H 40O 4 392.3 20.11 THA_RT3 0.79 0.99 0.97 0.98 FALSE INCHIKEY:YHGJECVSSKXFCJ-KUBAVDMBSA-N C 24H 36O 2 356.3 20.09 Cluster of Biliverdin 0.957 0.96 0.98 1 0.93 FALSE CASNO:114-25-0 C 33H 34N 4O 6 582.2 17.26 Biliverdin 0.957 0.96 0.98 1 0.93 FALSE CASNO:114-25-0 C 33H 34N 4O 6 582.2 17.26 formyl 2E,4E,6Z-decatrienoate 0.782 1 0.95 0.92 FALSE INCHIKEY:DLNQRJFVXCCDKL-WJTNUVGISA-N C 11H 16O 2 180.1 17.27 Gluten exorphin A5_RT2 0.729 0.59 0.99 0.93 FALSE HMDB:HMDB59793 C 29H 38N 5O 9 600.3 17.25 Cluster of Indolelactic acid_RT2 0.954 1 0.97 0.98 0.94 FALSE CASNO:1821-52-9 C 11H 11NO 3 205.1 13.78 Indolelactic acid_RT2 0.954 1 0.97 0.98 0.94 FALSE CASNO:1821-52-9 C 11H 11NO 3 205.1 13.78 Salsolinol 1-carboxylate_RT2 0.79 1 0.97 0.94 FALSE HMDB:HMDB13068 C 11H 13NO 4 223.1 13.51 N-Acetylmannosamine_RT2 0.737 0.67 0.68 0.94 FALSE HMDB:HMDB01129 C 8H 15NO 6 221.1 13.52 cis-ACCP 0.701 0.96 0.72 0.42 FALSE CASNO:777075-44-2 C 7H 15N 2O 4P 222.1 13.54 Cluster of N-Acetylglutamic acid 0.954 1 0.94 1 0.95 FALSE HMDB:HMDB01138 C 7H 11NO 5 189.1 3.97 N-Acetylglutamic acid 0.954 1 0.94 1 0.95 FALSE HMDB:HMDB01138 C 7H 11NO 5 189.1 3.97 N-Acetylglutamine_RT2 0.877 1 0.93 0.98 0.79 FALSE HMDB:HMDB06029 C 7H 12N 2O 4 188.1 3.98 Serinyl-Threonine_RT2 0.781 1 0.94 0.95 FALSE HMDB:HMDB29049 C 7H 14N 2O 5 206.1 3.96 Cluster of 11Z-hexadecenoic acid 0.953 1 1 0.96 0.96 FALSE INCHIKEY:JGMYDQCXGIMHLL-WAYWQWQTSA-N C 16H 30O 2 254.2 22.2 11Z-hexadecenoic acid 0.953 1 1 0.96 0.96 FALSE INCHIKEY:JGMYDQCXGIMHLL-WAYWQWQTSA-N C 16H 30O 2 254.2 22.2 15-hydroxy-hexadecanoic acid 0.797 0.99 1 0.96 FALSE INCHIKEY:WQPQDBIUAFINBH-UHFFFAOYSA-N C 16H 32O 3 272.2 22.2 11E,13Z-Hexadecadienal 0.797 1 0.99 0.85 FALSE INCHIKEY:ZTJGMVSDMQAJPE-DNVGVPOPSA-N C 16H 28O 236.2 22.2 Cluster of His-Pro 0.952 0.99 0.95 1 0.98 FALSE CASNO:20930-58-9 C 11H 16N 4O 3 252.1 1.61 His-Pro 0.952 0.99 0.95 1 0.98 FALSE CASNO:20930-58-9 C 11H 16N 4O 3 252.1 1.61 Imazethapyr 0.899 0.62 0.96 0.98 FALSE CASNO:81335-77-5 C 15H 19N 3O 3 289.1 1.7 L-Carnitine 0.882 1 0.99 0.95 0.98 FALSE CASNO:541-15-1 C 7H 15NO 3 161.1 1.6 Tris(hydroxymethyl)aminomethane 0.881 0.99 0.97 0.97 0.97 FALSE CASNO:77-86-1 C 4H 11NO 3 121.1 1.68 Arg Asp 0.872 0.99 0.92 0.99 FALSE INCHIKEY:SIFXMYAHXJGAFC-WDSKDSINSA-N C 10H 19N 5O 5 289.1 1.71 Ala Asn Ser_RT1 0.872 0.99 0.92 0.74 FALSE INCHIKEY:FXKNPWNXPQZLES-ZLUOBGJFSA-N C 10H 18N 4O 6 290.1 1.72 Cytosine 0.832 1 0.72 0.98 0.99 FALSE CASNO:71-30-7 C 4H 5N 3O 111 1.61 Pro His 0.788 0.99 0.95 0.7 0.63 FALSE INCHIKEY:BEPSGCXDIVACBU-IUCAKERBSA-N C 11H 16N 4O 3 252.1 1.61 Gly Thr Asn_RT1 0.772 0.99 0.92 0.63 FALSE INCHIKEY:FKESCSGWBPUTPN-FOHZUACHSA-N C 10H 18N 4O 6 290.1 1.81 ADMA 0.768 1 0.62 0.86 0.74 FALSE CASNO:220805-22-1 C 8H 18N 4O 2 202.1 1.63 Creatinine 0.767 0.99 0.9 0.67 0.81 FALSE CASNO:60-27-5 C 4H 7N 3O 113.1 1.61 Arg Thr 0.746 0.99 0.32 0.99 FALSE INCHIKEY:XNSKSTRGQIPTSE-VQVTYTSYSA-N C 10H 21N 5O 4 275.2 1.61 2-(4-Methylpiperidin-1-yl)-5-(trifluoromethyl)aniline 0.74 0.84 0.34 0.98 FALSE CASNO:445465-72-5 C 13H 17F 3N 2 258.1 1.61 L-Arginine ethyl ester 0.729 1 0.62 0.54 0.99 FALSE CASNO:28696-31-3 C 8H 18N 4O 2 202.1 1.62 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide 0.715 0.6 0.42 0.97 FALSE CASNO:139564-01-5 C 15H 18N 2O 2 258.1 1.63 Cluster of N1-(4-Chlorophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide 0.951 0.95 0.98 FALSE CASNO:333353-44-9 C 17H 24ClN 3O 2 337.2 1.38 N1-(4-Chlorophenyl)-N2-(2,2,6,6-tetramethyl-4-piperidinyl)ethanediamide 0.951 0.95 0.98 FALSE CASNO:333353-44-9 C 17H 24ClN 3O 2 337.2 1.38 7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-N-[4-(1-methylethyl)phenyl]-2,6-dioxo- 0.917 0.82 0.96 FALSE CASNO:349085-38-7 C 18H 21N 5O 3 355.2 1.38 Oclacitinib 0.858 0.93 0.96 FALSE CASNO:1208319-26-9 C 15H 23N 5O 2S 337.2 1.38 Difluoropropanediamide 0.785 0 0.81 0.91 0.88 FALSE CASNO:425-99-0 C 3H 4F 2N 2O 2 138 1.6 3,4-Dichloro-5-hydroxy-1,5-dihydro-2H-pyrrol-2-one 0.725 0.66 0.95 0.54 FALSE CASNO:52500-03-5 C 4H 3Cl 2NO 2 167 1.38 4-Bromo-5-ethoxy-N-methyl-2-nitroaniline 0.723 0.9 0.25 0.96 FALSE CASNO:1355247-76-5 C 9H 11BrN 2O 3 274 1.39 Cluster of Methyl DL-pyroglutamate_RT2 0.949 1 0.99 0.95 0.99 FALSE CASNO:54571-66-3 C 6H 9NO 3 143.1 1.97 Methyl DL-pyroglutamate_RT2 0.949 1 0.99 0.95 0.99 FALSE CASNO:54571-66-3 C 6H 9NO 3 143.1 1.97 N-Ethylmaleimide 0.822 1 0.99 0.77 0.92 FALSE CASNO:128-53-0 C 6H 7NO 2 125 1.97 N-Methyl-L-glutamate 0.815 1 0.89 0.82 0.99 FALSE INCHIKEY:XLBVNMSMFQMKEY-BYPYZUCNSA-N C 6H 11NO 4 161.1 1.97 Acetyl-D-carnitine 0.794 0.99 0.99 0.91 FALSE INCHIKEY:RDHQFKQIGNGIED-QMMMGPOBSA-N C 9H 17NO 4 203.1 1.93 Methyl 2-(2-hydroxypropanoylamino)-3-methylbutanoate 0.723 0.99 0.99 0.28 0.99 FALSE CASNO:154114-67-7 C 9H 17NO 4 203.1 1.95 Cluster of 11-Hydroxyprogesterone 11-glucuronide 0.949 0.86 0.99 0.59 FALSE HMDB:HMDB10364 C 27H 38O 9 506.3 16.12 11-Hydroxyprogesterone 11-glucuronide 0.949 0.86 0.99 0.59 FALSE HMDB:HMDB10364 C 27H 38O 9 506.3 16.12 9-OxoODE_RT1a 0.848 0.99 0.75 0.59 FALSE INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N C 18H 30O 3 294.2 16.16 7-Sulfocholic acid_RT1 0.779 0.97 0.95 0.28 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 16.06 9-OxoODE_RT1b 0.757 0.99 0.73 0.59 FALSE CASNO:54232-59-6 C 18H 30O 3 294.2 16.15 Ala Glu Asn Arg 0.738 0.51 0.76 0.33 FALSE INCHIKEY:XHEYXYVPDHDJSG-NAKRPEOUSA-N C 18H 32N 8O 8 488.2 16.11 Cucurbic acid_RT1 0.725 1 0.33 FALSE HMDB:HMDB29388 C 12H 20O 3 212.1 16.16 Cluster of 9-OxoODE_RT3 0.947 0.99 0.99 0.95 0.93 FALSE INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N C 18H 30O 3 294.2 23.37 9-OxoODE_RT3 0.947 0.99 0.99 0.95 0.93 FALSE INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N C 18H 30O 3 294.2 23.37 18:4(5Z,9Z,12Z,15Z)_RT2 0.795 0.99 0.99 0.54 FALSE INCHIKEY:DNOBNGNBPVOMLW-XRPCLMINSA-N C 18H 28O 2 276.2 23.38 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid_RT5 0.789 0.99 0.97 0.93 FALSE INCHIKEY:WCCLYKMJXGYGEN-SYMVGPSASA-N C 18H 32O 4 312.2 23.36 Cluster of (24S)-24,25-dihydroxyvitamin D3_RT1 0.947 0.99 1 0.95 0.82 FALSE INCHIKEY:FCKJYANJHNLEEP-WQUHCOROSA-N C 27H 44O 3 416.3 17.93 (24S)-24,25-dihydroxyvitamin D3_RT1 0.947 0.99 1 0.95 0.82 FALSE INCHIKEY:FCKJYANJHNLEEP-WQUHCOROSA-N C 27H 44O 3 416.3 17.93 24-keto-25dehydrocholesterol_RT1 0.797 0.99 1 0.71 FALSE INCHIKEY:AHQSISRIGWKDQV-ZHHJOTBYSA-N C 27H 42O 2 398.3 17.93 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-al_RT2 0.78 0.99 0.95 0.82 FALSE INCHIKEY:GDUNLMLXJUYQIN-ZUMVMERMSA-N C 27H 46O 4 434.3 17.93 Cluster of Protoporphyrin_RT2 0.943 0.97 0.96 0.96 0.91 FALSE CASNO:553-12-8 C 34H 34N 4O 4 562.3 27.29 Protoporphyrin_RT2 0.943 0.97 0.96 0.96 0.91 FALSE CASNO:553-12-8 C 34H 34N 4O 4 562.3 27.29 19-Hydroxycinnzeylanol 19-glucoside 0.726 0.77 0.89 0.08 FALSE HMDB:HMDB36856 C 26H 42O 13 562.3 27.31 Cluster of 13-OxoODE_RT2 0.942 0.99 0.93 0.97 0.92 FALSE CASNO:54739-30-9 C 18H 30O 3 294.2 23.04 13-OxoODE_RT2 0.942 0.99 0.93 0.97 0.92 FALSE CASNO:54739-30-9 C 18H 30O 3 294.2 23.04 9,12-Octadecadiynoic acid 0.786 0.99 0.93 0.7 0.91 FALSE CASNO:2012-14-8 C 18H 28O 2 276.2 23.04 10R-HpODE_RT4 0.776 0.99 0.93 0.92 FALSE INCHIKEY:YONQBPOWOZLKHS-HLGVZOAESA-N C 18H 32O 4 312.2 23.04 Cluster of Glu Thr 0.94 1 0.91 0.93 0.91 FALSE INCHIKEY:JSIQVRIXMINMTA-ZDLURKLDSA-N C 9H 16N 2O 6 248.1 2.29 Glu Thr 0.94 1 0.91 0.93 0.91 FALSE INCHIKEY:JSIQVRIXMINMTA-ZDLURKLDSA-N C 9H 16N 2O 6 248.1 2.29 L-Methionine_RT2 0.931 1 0.99 0.9 0.88 FALSE CASNO:63-68-3 C 5H 11NO 2S 149.1 2.35 3-Ketopetromyzonol_RT1 0.913 0.83 0.87 0.88 FALSE CASNO:359436-56-9 C 24H 40O 4 392.3 2.17 Chenodeoxycholic acid_RT1 0.913 0.83 0.87 0.91 FALSE CASNO:474-25-9 C 24H 40O 4 392.3 2.19 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT1 0.903 0.83 0.87 0.88 FALSE CASNO:157283-72-2 C 24H 42O 5 410.3 2.18 Asp-Pro 0.872 1 0.91 0.98 0.8 FALSE CASNO:42155-95-3 C 9H 14N 2O 5 230.1 2.14 Ursodeoxycholic acid_RT1 0.828 0.83 0.87 0.88 FALSE CASNO:128-13-2 C 24H 40O 4 392.3 2.19 Prostaglandin F2.alpha. diethylamide_RT1 0.828 0.83 0.87 0.17 FALSE INCHIKEY:YWBNJEOWDZQOCB-OLQRRHNSSA-N C 24H 43NO 4 409.3 2.19 Pyrasulfotole 0.797 0.92 0.73 0.88 FALSE CASNO:365400-11-9 C 14H 13F 3N 2O 4S 362.1 2.17 2-({[3-(Trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid 0.797 0.92 0.73 0.79 FALSE CASNO:306955-85-1 C 14H 10F 3NO 4S 345 2.07 Penicillamine_RT2 0.796 1 0.99 0.88 FALSE HMDB:HMDB14997 C 5H 11NO 2S 149.1 2.17 Thr-Glu 0.773 1 0.91 0.43 0.91 FALSE CASNO:54532-73-9 C 9H 16N 2O 6 248.1 2.17 7-Hydroxy-6-(methoxyacetyl)-2,2-dimethyl-2H-1-benzopyran 0.762 0.58 0.79 0.91 FALSE HMDB:HMDB29774 C 14H 16O 4 248.1 2.18 4-(1-Naphthylamino)-4-oxobutanoic acid 0.747 0 1 0.68 0.79 FALSE CASNO:37642-93-6 C 14H 13NO 3 243.1 2.06 N-.alpha.-(tert-Butoxycarbonyl)-L-phenylalanine 0.732 0.58 0.63 0.88 0.91 FALSE CASNO:13734-34-4 C 14H 19NO 4 265.1 2.21 Isomurideoxycholic acid_RT2 0.728 0.83 0.87 0.17 FALSE INCHIKEY:DGABKXLVXPYZII-UNSLZIRMSA-N C 24H 40O 4 392.3 2.22 5-Aminopentanamide_RT2 0.722 0.99 0.04 FALSE CASNO:13023-70-6 C 5H 12N 2O 116.1 2.16 4-Iodopiperidine-1-carboxylic acid benzyl ester 0.721 0.67 0.93 0.33 FALSE CASNO:885275-00-3 C 13H 16INO 2 345 2.18 Cluster of Ornithine 0.936 1 0.87 1 1 FALSE CASNO:70-26-8 C 5H 12N 2O 2 132.1 1.82 Ornithine 0.936 1 0.87 1 1 FALSE CASNO:70-26-8 C 5H 12N 2O 2 132.1 1.82 D-Proline 0.87 1 0.87 1 1 FALSE CASNO:344-25-2 C 5H 9NO 2 115.1 1.89 L-Hydroxyarginine 0.781 0 0.96 0.75 1 FALSE CASNO:53054-07-2 C 6H 14N 4O 3 190.1 1.91 NG-Amino-L-arginine 0.748 0 0.96 0.65 1 FALSE CASNO:57444-72-1 C 6H 15N 5O 2 189.1 2.07 N-Methyl-5-phenyl-3-isoxazolecarboxamide 0.741 0 0.88 0.68 0.98 FALSE CASNO:144537-05-3 C 11H 10N 2O 2 202.1 1.87 N-(4-Acetylphenyl)-2-cyanoacetamide 0.714 0 0.88 0.65 0.89 FALSE CASNO:219618-11-8 C 11H 10N 2O 2 202.1 1.87 Cluster of Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 0.935 0.96 0.96 0.95 0.88 FALSE CASNO:208038-27-1 C 30H 48O 10 568.3 17.58 Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 0.935 0.96 0.96 0.95 0.88 FALSE CASNO:208038-27-1 C 30H 48O 10 568.3 17.58 THA_RT1 0.787 1 0.96 0.64 FALSE INCHIKEY:YHGJECVSSKXFCJ-KUBAVDMBSA-N C 24H 36O 2 356.3 17.58 (3a,5b,7a)-23-Carboxy-7-hydroxy-24-norcholan-3-yl-b-D-Glucopyranosiduronic acid 0.778 0.96 0.96 0.88 FALSE HMDB:HMDB02430 C 30H 48O 10 568.3 17.58 Cluster of 7alpha,24S-dihydroxycholesterol 0.935 0.99 0.97 0.93 0.9 FALSE INCHIKEY:ZNCHPOYZMVVJCK-LIZWOPGQSA-N C 27H 46O 3 418.3 20.52 7alpha,24S-dihydroxycholesterol 0.935 0.99 0.97 0.93 0.9 FALSE INCHIKEY:ZNCHPOYZMVVJCK-LIZWOPGQSA-N C 27H 46O 3 418.3 20.52 4,6-cholestadienone_RT1 0.827 0.99 0.99 0.79 0.79 FALSE INCHIKEY:XIWMRKFKSRYSIJ-GYKMGIIDSA-N C 27H 42O 382.3 20.49 5alpha-Cholest-25-ene-3alpha,7alpha,12alpha-triol 0.788 0.99 0.97 0.9 FALSE INCHIKEY:RLQDOQMQCAYWQZ-VWNQJKBXSA-N C 27H 46O 3 418.3 20.54 Cluster of Hypoxanthine 0.932 0.99 0.89 0.97 0.98 FALSE CASNO:68-94-0 C 5H 4N 4O 136 3.14 Hypoxanthine 0.932 0.99 0.89 0.97 0.98 FALSE CASNO:68-94-0 C 5H 4N 4O 136 3.14 allopurinol 0.806 0.99 0.89 0.79 0.98 FALSE CASNO:315-30-0 C 5H 4N 4O 136 3.14 Cluster of Quinolin-7-ol_RT1 0.929 1 0.92 0.95 0.87 FALSE CASNO:580-20-1 C 9H 7NO 145.1 9.9 Quinolin-7-ol_RT1 0.929 1 0.92 0.95 0.87 FALSE CASNO:580-20-1 C 9H 7NO 145.1 9.9 4-formyl Indole_RT1 0.88 1 0.92 1 0.87 FALSE CASNO:1074-86-8 C 9H 7NO 145.1 9.9 3',4'-Dihydrodiol 0.723 0.74 0.9 0.96 FALSE HMDB:HMDB13895 C 15H 14N 2O 4 286.1 9.89 N-(3-Methoxyphenyl)-2-methyl-3-nitrobenzamide 0.714 0.74 0.9 0.35 0.96 FALSE CASNO:123400-20-4 C 15H 14N 2O 4 286.1 9.88 Cluster of cis-9,10-Epoxystearic acid_RT4 0.928 1 1 0.81 0.98 FALSE CASNO:2443-39-2 C 18H 34O 3 298.3 25.47 cis-9,10-Epoxystearic acid_RT4 0.928 1 1 0.81 0.98 FALSE CASNO:2443-39-2 C 18H 34O 3 298.3 25.47 Dehydrophytosphingosine_RT6 0.899 1 1 0.98 FALSE HMDB:HMDB38057 C 18H 37NO 3 315.3 25.64 2-methyl-4-oxo-heptadecanoic acid_RT5 0.899 1 1 0.98 FALSE INCHIKEY:FYKXUGIGKHKTDH-UHFFFAOYSA-N C 18H 34O 3 298.3 25.63 1-Naphthalenepentanoic acid, 3,4,4a,5,6,7,8,8a-octahydro-.beta.,2,5,5,8a-pentamethyl-3-oxo-, (8aS)-_RT2 0.878 0.99 0.98 0.95 0.72 FALSE CASNO:1212440-72-6 C 20H 32O 3 320.2 25 9R,10S-dihydroxy-stearic acid_RT4 0.799 1 1 0.98 FALSE INCHIKEY:VACHUYIREGFMSP-DLBZAZTESA-N C 18H 36O 4 316.3 25.66 Stearolic acid_RT3 0.797 0.99 0.94 0.73 0.9 FALSE CASNO:506-24-1 C 18H 32O 2 280.2 25.6 Capsiamide 0.796 1 0.99 0.85 FALSE HMDB:HMDB40940 C 17H 35NO 269.3 25.62 Cluster of D-Galactose 0.926 1 0.98 0.9 0.95 FALSE CASNO:59-23-4 C 6H 12O 6 180.1 1.88 D-Galactose 0.926 1 0.98 0.9 0.95 FALSE CASNO:59-23-4 C 6H 12O 6 180.1 1.88 Morphine-6-glucuronide_RT1 0.862 0.72 0.8 0.95 FALSE CASNO:20290-10-2 C 23H 27NO 9 461.2 1.87 2S-hydroxyadipic acid 0.791 1 0.98 0.92 FALSE INCHIKEY:OTTXIFWBPRRYOG-BYPYZUCNSA-N C 6H 10O 5 162.1 1.91 Morphine-3-glucuronide_RT1 0.787 0.72 0.8 0.95 FALSE CASNO:20290-09-9 C 23H 27NO 9 461.2 1.85 Gln Ala Glu Asp_RT1 0.771 0.89 0.97 0.08 FALSE INCHIKEY:MPIUUDJBBDAEDC-XKNYDFJKSA-N C 17H 27N 5O 10 461.2 1.85 Cluster of 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 0.926 0.99 1 0.88 0.93 FALSE CASNO:913691-11-9 C 26H 42O 3 402.3 17.16 2-Hydroxy-6-[(Z)-nonadec-8-enyl]benzoic acid 0.926 0.99 1 0.88 0.93 FALSE CASNO:913691-11-9 C 26H 42O 3 402.3 17.16 1alpha,2alpha,25-trihydroxy-19-norvitamin D3 / 1alpha,2alpha,25-trihydroxy-19-norcholecalciferolcholecalciferol 0.898 0.99 1 0.93 FALSE INCHIKEY:CAGYDFRJDSWOLS-YUAOTPKASA-N C 26H 44O 4 420.3 17.16 27-Nor-cholestane-pentol 0.894 0.98 0.99 0.92 FALSE INCHIKEY:UBCPEZWGUOSYHO-JAPSQKQGSA-N C 26H 46O 5 438.3 17.15 Byrsonic acid_RT1 0.794 0.98 0.99 0.83 FALSE INCHIKEY:ZHSKWVYVCJTAJW-JWQCQUIFSA-N C 26H 48O 6 456.3 17.15 26:6(8Z,11Z,14Z,17Z,20Z,23Z) 0.79 0.99 0.98 0.86 FALSE INCHIKEY:GLEIIPZRQAMQLG-KUBAVDMBSA-N C 26H 40O 2 384.3 17.16 Cluster of 4-Fluorosalicylic acid 0.92 0.81 0.95 0.96 0.95 FALSE CASNO:345-29-9 C 7H 5FO 3 156 34.99 4-Fluorosalicylic acid 0.92 0.81 0.95 0.96 0.95 FALSE CASNO:345-29-9 C 7H 5FO 3 156 34.99 4-Amino-2-fluorobenzoic acid 0.849 0.81 0.95 0.94 0.93 FALSE CASNO:446-31-1 C 7H 6FNO 2 155 34.98 Cluster of Glucosamine 0.918 1 0.86 0.95 0.93 FALSE HMDB:HMDB01514 C 6H 13NO 5 179.1 1.6 Glucosamine 0.918 1 0.86 0.95 0.93 FALSE HMDB:HMDB01514 C 6H 13NO 5 179.1 1.6 meta-O-Dealkylated flecainide lactam_RT1 0.757 1 0.87 0.75 FALSE HMDB:HMDB60832 C 15H 17F 3N 2O 4 346.1 1.5 (+/-)-2,2'-Iminobispropanoic acid_RT1 0.753 1 0.86 0.93 FALSE HMDB:HMDB33747 C 6H 11NO 4 161.1 1.62 2-Dimethylamino-6-hydroxypurine 0.738 0.81 0.94 0.37 0.93 FALSE CASNO:1445-15-4 C 7H 9N 5O 179.1 1.58 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine_RT1 0.713 0.73 0.81 0.38 0.93 FALSE CASNO:677297-51-7 C 18H 14N 6O 2 346.1 1.67 Cluster of Bufalin_RT3 0.917 1 0.99 0.86 0.95 FALSE CASNO:465-21-4 C 24H 34O 4 386.2 16.87 Bufalin_RT3 0.917 1 0.99 0.86 0.95 FALSE CASNO:465-21-4 C 24H 34O 4 386.2 16.87 BW 245C 0.81 0.73 0.86 0.91 0.94 FALSE CASNO:72814-32-5 C 19H 32N 2O 5 368.2 16.87 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT5 0.791 0.98 0.98 0.95 FALSE INCHIKEY:LOGQGKJLNOCUQM-XDFFKFLRSA-N C 24H 36O 5 404.3 16.87 Cluster of 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-_RT2 0.913 1 0.96 0.82 0.96 FALSE CASNO:778649-18-6 C 9H 12O 4 184.1 12.99 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-_RT2 0.913 1 0.96 0.82 0.96 FALSE CASNO:778649-18-6 C 9H 12O 4 184.1 12.99 4-Formyl-3-(formylmethyl)-4-hexenoic acid 0.886 1 0.96 0.96 FALSE HMDB:HMDB39650 C 9H 12O 4 184.1 12.98 Ethyl salicylate 0.857 1 0.96 0.7 0.96 FALSE HMDB:HMDB29817 C 9H 10O 3 166.1 12.98 Methyl 2-methoxybenzoate_RT2 0.786 1 0.96 0.96 FALSE HMDB:HMDB32605 C 9H 10O 3 166.1 12.98 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT2 0.728 0.64 0.96 0.5 FALSE HMDB:HMDB35170 C 12H 13N 2O 201.1 12.99 2-Acetyl-3,5-dimethylfuran_RT3 0.728 0.99 0.79 0.74 FALSE HMDB:HMDB32159 C 8H 10O 2 138.1 12.99 Cluster of Cholestenone_RT1 0.912 1 0.92 0.89 0.02 FALSE CASNO:601-57-0 C 27H 44O 384.3 29.29 Cholestenone_RT1 0.912 1 0.92 0.89 0.02 FALSE CASNO:601-57-0 C 27H 44O 384.3 29.29 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT4 0.878 0.85 0.99 0.79 0.68 FALSE CASNO:157283-72-2 C 24H 42O 5 410.3 29.29 3-Ketocholesterol_RT1 0.841 1 0.92 0.88 0.02 FALSE CASNO:601-54-7 C 27H 44O 384.3 29.21 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic Acid_RT8 0.772 0.85 0.99 0.68 FALSE INCHIKEY:KXGVEGMKQFWNSR-QVJCARKASA-N C 24H 40O 4 392.3 29.21 Deoxycholic acid_RT5 0.769 0.85 0.99 0.46 0.68 FALSE CASNO:83-44-3 C 24H 40O 4 392.3 29.1 Hydroxy-alpha-sanshool 0.725 0.73 0.91 0.21 FALSE HMDB:HMDB29567 C 16H 25NO 2 263.2 28.99 3-Ketopetromyzonol_RT5 0.724 0.85 0.99 0.28 0.68 FALSE CASNO:359436-56-9 C 24H 40O 4 392.3 29.19 Vitamin D3 0.723 1 0.92 0.27 0.21 FALSE CASNO:67-97-0 C 27H 44O 384.3 29.19 Cluster of Methyl palmitoleate_RT1 0.909 1 1 0.83 0.95 FALSE CASNO:1120-25-8 C 17H 32O 2 268.2 23.55 Methyl palmitoleate_RT1 0.909 1 1 0.83 0.95 FALSE CASNO:1120-25-8 C 17H 32O 2 268.2 23.55 Avocadene_RT1 0.799 1 1 0.95 FALSE HMDB:HMDB31042 C 17H 34O 3 286.3 23.55 6S,7R-epoxy-3Z,9Z-heptadecadiene 0.78 1 0.94 0.79 FALSE INCHIKEY:IRQMBAZFZUBVIJ-ILIQPSMISA-N C 17H 30O 250.2 23.56 Cluster of Ranitidine_RT4 0.904 0.96 0.76 0.94 0.99 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 8.48 Ranitidine_RT4 0.904 0.96 0.76 0.94 0.99 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 8.48 Met-Gly-Lys 0.859 0.94 0.93 FALSE INCHIKEY:JACAKCWAOHKQBV-UHFFFAOYSA-N C 13H 26N 4O 4S 334.2 8.48 Strychnine 0.846 0.89 0.93 FALSE CASNO:57-24-9 C 21H 22N 2O 2 334.2 8.48 Methionyl-Histidine 0.799 1 1 0.67 FALSE HMDB:HMDB28975 C 11H 18N 4O 3S 286.1 8.48 L-Arginine-7-amido-4-methylcoumarin_RT2 0.763 0.78 0.8 0.54 0.99 FALSE CASNO:65286-27-3 C 16H 21N 5O 3 331.2 8.48 Met Lys Gly 0.709 0.94 0.81 FALSE INCHIKEY:AXHNAGAYRGCDLG-UWVGGRQHSA-N C 13H 26N 4O 4S 334.2 8.48 Cluster of (20S,22E)-3beta-Hydroxychola-5,16,22-trien-24-oic Acid_RT3 0.899 1 1 0.98 FALSE INCHIKEY:CZPJWQWXLQPNCL-DEEPXXBCSA-N C 24H 34O 3 370.3 15.07 (20S,22E)-3beta-Hydroxychola-5,16,22-trien-24-oic Acid_RT3 0.899 1 1 0.98 FALSE INCHIKEY:CZPJWQWXLQPNCL-DEEPXXBCSA-N C 24H 34O 3 370.3 15.07 3beta-Hydroxy-19-oxochol-5-en-24-oic Acid_RT3 0.797 0.98 1 0.98 FALSE INCHIKEY:LDVGGKDOHKNQPP-PABOKLNHSA-N C 24H 36O 4 388.3 15.41 3alpha,6beta,7beta,12alpha-Tetrahydroxy-5alpha-cholan-24-oic Acid_RT1 0.792 0.99 0.98 0.93 FALSE INCHIKEY:COCMFMBNEAMQMA-ZGZKPZGFSA-N C 24H 40O 6 424.3 14.72 7-Ketodeoxycholic acid_RT2 0.789 0.99 0.98 0.41 0.98 FALSE HMDB:HMDB00391 C 24H 38O 5 406.3 15.1 Cluster of 6-hydroxysphingosine_RT1 0.898 1 1 0.93 FALSE INCHIKEY:LUZYTSCABOWJAC-HLJNGVMWSA-N C 18H 37NO 3 315.3 15.34 6-hydroxysphingosine_RT1 0.898 1 1 0.93 FALSE INCHIKEY:LUZYTSCABOWJAC-HLJNGVMWSA-N C 18H 37NO 3 315.3 15.34 Spiroxamine 0.724 1 0.07 FALSE CASNO:118134-30-8 C 18H 35NO 2 297.3 15.34 Cluster of (20S)-3beta-Hydroxychola-5,16-dien-24-oic Acid_RT1 0.898 1 1 0.97 FALSE INCHIKEY:DEQAPBOSYFPJKQ-GJOWKPHHSA-N C 24H 36O 3 372.3 15.83 (20S)-3beta-Hydroxychola-5,16-dien-24-oic Acid_RT1 0.898 1 1 0.97 FALSE INCHIKEY:DEQAPBOSYFPJKQ-GJOWKPHHSA-N C 24H 36O 3 372.3 15.83 5beta-Chola-3,8(14),11-trien-24-oic Acid_RT1 0.797 1 0.99 0.96 FALSE INCHIKEY:SDCFNOCWBVAGES-LVARZUFQSA-N C 24H 34O 2 354.3 15.82 6alpha-Hydroxy-3-oxo-5alpha-cholan-24-oic Acid_RT1 0.796 0.98 1 0.97 FALSE INCHIKEY:IJKCGHHONSZERK-RCUHMIDFSA-N C 24H 38O 4 390.3 15.84 Tris(2-chloropropyl) phosphate 0.898 0.99 1 1 1 FALSE CASNO:6145-73-9 C 9H 18Cl 3O 4P 326 19.04 Tributyl phosphate 0.898 0.99 0.99 1 0.91 FALSE CASNO:126-73-8 C 12H 27O 4P 266.2 22.41 Phe-Pro_RT1 0.897 0.99 0.99 1 0.93 FALSE CASNO:7669-65-0 C 14H 18N 2O 3 262.1 10.84 Cluster of 3-Oxochola-1,4-dien-24-oic Acid_RT5 0.896 0.99 0.99 0.95 FALSE INCHIKEY:NFMWHHOYZDYINA-IHMUCKAYSA-N C 24H 34O 3 370.3 17.07 3-Oxochola-1,4-dien-24-oic Acid_RT5 0.896 0.99 0.99 0.95 FALSE INCHIKEY:NFMWHHOYZDYINA-IHMUCKAYSA-N C 24H 34O 3 370.3 17.07 3beta-Hydroxy-7-oxochol-5-en-24-oic Acid_RT6 0.894 0.99 0.99 0.95 FALSE INCHIKEY:JHFXTNJNQOZGEJ-HICUSVRDSA-N C 24H 36O 4 388.3 17.02 7-Ketodeoxycholic acid_RT7 0.805 0.99 0.97 0.46 0.99 FALSE HMDB:HMDB00391 C 24H 38O 5 406.3 16.78 3alpha,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid_RT8 0.788 0.99 0.97 0.95 FALSE INCHIKEY:MIHNUBCEFJLAGN-RAEYQWLJSA-N C 24H 38O 5 406.3 17.05 Protoporphyrin_RT1 0.765 0.85 0.67 0.3 FALSE CASNO:553-12-8 C 34H 34N 4O 4 562.3 16.69 1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 0.755 0.64 0.52 0.99 FALSE INCHIKEY:JCNYBRAUXUDAEQ-MKMNVTDBSA-N C 26H 40O 12 544.3 16.86 N-palmitoyl methionine_RT4 0.749 0.76 0.97 0.95 FALSE INCHIKEY:FCVASHHBGGKTGT-IBGZPJMESA-N C 21H 41NO 3S 387.3 16.99 Cluster of 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 0.896 0.99 1 0.96 FALSE INCHIKEY:MHMJDFLOHGJHIJ-JWBKYCAUSA-N C 24H 36O 4 388.3 14.72 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 0.896 0.99 1 0.96 FALSE INCHIKEY:MHMJDFLOHGJHIJ-JWBKYCAUSA-N C 24H 36O 4 388.3 14.72 15-HETE-GABA_RT2 0.796 0.99 1 0.96 FALSE INCHIKEY:DNZJMTXSNAUPHB-ORLNMRMGSA-N C 24H 39NO 4 405.3 14.73 Rimexolone_RT1 0.794 0.99 0.99 0.96 FALSE HMDB:HMDB15033 C 24H 34O 3 370.3 14.72 Cluster of 27-Norcholestanehexol_RT1 0.896 0.98 1 0.86 FALSE HMDB:HMDB02157 C 26H 46O 6 454.3 15.89 27-Norcholestanehexol_RT1 0.896 0.98 1 0.86 FALSE HMDB:HMDB02157 C 26H 46O 6 454.3 15.89 Latanoprost-d4_RT1 0.813 0.68 0.99 0.85 0.76 FALSE INCHIKEY:GGXICVAJURFBLW-XUVAVRMSSA-N C 26H 36D 4O 5 436.3 15.89 Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate 0.733 0.7 0.95 0.86 FALSE HMDB:HMDB31381 C 33H 44O 2 472.3 15.89 Pentaethylene glycol 0.896 1 0.99 1 0.99 FALSE CASNO:4792-15-8 C 10H 22O 6 238.1 10.58 Gamma-Glu-Leu_RT1 0.896 0.99 0.99 1 0.95 FALSE CASNO:2566-39-4 C 11H 20N 2O 5 260.1 10.46 PAF C-16_RT1 0.896 0.97 1 1 0.84 FALSE CASNO:74389-68-7 C 26H 54NO 7P 523.4 24.1 Ile-Ile 0.896 0.99 0.99 1 0.86 FALSE CASNO:42537-99-5 C 12H 24N 2O 3 244.2 10.28 Cluster of 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol_RT2 0.895 1 0.76 0.96 FALSE CASNO:2416-95-7 C 24H 34O 2 354.3 18.74 3,3',5,5'-Tetraisopropylbiphenyl-4,4'-diol_RT2 0.895 1 0.76 0.96 FALSE CASNO:2416-95-7 C 24H 34O 2 354.3 18.74 N-Butyl-1H-1,3-benzodiazol-2-amine_RT2 0.861 1 0.93 0.93 0.96 FALSE CASNO:51314-51-3 C 11H 15N 3 189.1 18.74 Anandamide (22:6, n-3)_RT5 0.82 1 0.76 0.95 FALSE CASNO:162758-94-3 C 24H 37NO 2 371.3 18.75 4,5-Dihydrovomifoliol 0.794 1 0.98 0.95 FALSE HMDB:HMDB40615 C 13H 22O 3 226.2 18.76 Nabilone_RT2 0.72 1 0.76 0.2 FALSE CASNO:51022-71-0 C 24H 36O 3 372.3 18.74 LysoPC(17:0) 0.895 0.97 0.99 1 0.85 FALSE HMDB:HMDB12108 C 25H 52NO 7P 509.3 23.29 Lyso-PAF C-16 0.895 0.97 1 1 0.9 FALSE CASNO:52691-62-0 C 24H 52NO 6P 481.4 22.64 LysoPC(14:0) 0.895 0.98 1 0.99 0.84 FALSE HMDB:HMDB10379 C 22H 46NO 7P 467.3 19.6 Cluster of 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT3 0.894 0.99 0.99 0.86 FALSE INCHIKEY:LOGQGKJLNOCUQM-XDFFKFLRSA-N C 24H 36O 5 404.3 15.91 7beta-Hydroxy-3,12-dioxo-5beta-cholan-24-oic Acid_RT3 0.894 0.99 0.99 0.86 FALSE INCHIKEY:LOGQGKJLNOCUQM-XDFFKFLRSA-N C 24H 36O 5 404.3 15.91 3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT4 0.794 0.99 0.99 0.86 FALSE INCHIKEY:MUKLYGDZYBKLNY-KKJTVWOLSA-N C 24H 38O 6 422.3 16.06 Bufalin_RT1 0.788 0.98 0.67 0.44 FALSE CASNO:465-21-4 C 24H 34O 4 386.2 15.76 Histamine 0.894 1 0.97 1 0.93 FALSE CASNO:51-45-6 C 5H 9N 3 111.1 1.44 Cluster of 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid_RT4 0.894 0.99 0.99 0.94 FALSE INCHIKEY:MAFJMPFLJJCSTB-WZEKGQGHSA-N C 24H 36O 5 404.3 16.09 3beta-Hydroxy-7,12-dioxo-5beta-cholan-24-oic Acid_RT4 0.894 0.99 0.99 0.94 FALSE INCHIKEY:MAFJMPFLJJCSTB-WZEKGQGHSA-N C 24H 36O 5 404.3 16.09 Bufalin_RT2 0.89 1 0.87 0.81 0.87 FALSE CASNO:465-21-4 C 24H 34O 4 386.2 16.06 3,12-Dioxochol-4-en-24-oic Acid_RT2 0.854 1 0.87 0.85 FALSE INCHIKEY:KDKHHTADLRSZAE-ZITKWAPYSA-N C 24H 34O 4 386.2 16.06 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT5 0.793 0.98 0.99 0.94 FALSE INCHIKEY:NFUGHCZEBXGBJM-MFPCWVPUSA-N C 24H 38O 6 422.3 16.14 9,11-Dideoxy-9.alpha.,11.alpha.-methanoepoxyprosta-5Z,13E-dien-1-oic acid, methyl ester_RT2 0.767 0.99 1 0.36 0.94 FALSE INCHIKEY:STIYTIWKJAUJKK-JPTJZZESSA-N C 24H 39NO 5 421.3 16.09 Docosahexaenoylglycine 0.721 1 0.76 0.46 FALSE CASNO:132850-40-9 C 24H 35NO 3 385.3 16.07 3-Acetamidophenol 0.894 1 0.98 1 0.96 FALSE CASNO:621-42-1 C 8H 9NO 2 151.1 10.06 Cluster of 16-hydroxy-5-hexadecenoic acid 0.893 1 0.98 0.93 FALSE INCHIKEY:PRAQPIJZMJJKAO-SOFGYWHQSA-N C 16H 30O 3 270.2 22.93 16-hydroxy-5-hexadecenoic acid 0.893 1 0.98 0.93 FALSE INCHIKEY:PRAQPIJZMJJKAO-SOFGYWHQSA-N C 16H 30O 3 270.2 22.93 4,12-dihydroxy-hexadecanoic acid 0.793 1 0.98 0.93 FALSE INCHIKEY:QXNNRMXGPQQIRN-UHFFFAOYSA-N C 16H 32O 4 288.2 22.93 9,12-hexadecadienoic acid 0.775 0.99 0.93 0.65 FALSE INCHIKEY:RVEKLXYYCHAMDF-AOSYACOCSA-N C 16H 28O 2 252.2 22.93 Cluster of MG(16:0/0:0/0:0)_RT1 0.893 1 0.98 0.79 FALSE HMDB:HMDB11564 C 19H 38O 4 330.3 23.62 MG(16:0/0:0/0:0)_RT1 0.893 1 0.98 0.79 FALSE HMDB:HMDB11564 C 19H 38O 4 330.3 23.62 Palmitoylserinol 0.766 1 0.9 0.43 FALSE CASNO:126127-31-9 C 19H 39NO 3 329.3 23.61 Tyr-Pro 0.893 1 0.98 0.99 0.95 FALSE CASNO:51871-47-7 C 14H 18N 2O 4 278.1 9.04 BENZYLBUTYLPHTHALATE 0.892 0.99 0.98 0.99 0.95 FALSE CASNO:85-68-7 C 19H 20O 4 312.1 23.75 Leu-Pro 0.892 1 0.97 1 0.98 FALSE CASNO:6403-35-6 C 11H 20N 2O 3 228.1 9.65 LysoPC(16:0)_RT2 0.891 0.96 0.99 0.99 0.98 FALSE HMDB:HMDB10382 C 24H 50NO 7P 495.3 22 Bilirubin_RT4 0.891 0.98 0.99 0.99 0.03 FALSE CASNO:635-65-4 C 33H 36N 4O 6 584.3 31.2 Psychosine 0.891 0.98 0.99 0.99 0.88 FALSE CASNO:2238-90-6 C 24H 47NO 7 461.3 15.76 1,7-Dimethyluric acid 0.891 1 0.99 0.98 0.95 FALSE CASNO:33868-03-0 C 7H 8N 4O 3 196.1 10.36 Cluster of 3-Oxo-5beta-chol-7-en-24-oic Acid_RT2 0.891 1 0.97 0.99 FALSE INCHIKEY:OSWFLIMKXDUTKW-FKOMGKCASA-N C 24H 36O 3 372.3 16.46 3-Oxo-5beta-chol-7-en-24-oic Acid_RT2 0.891 1 0.97 0.99 FALSE INCHIKEY:OSWFLIMKXDUTKW-FKOMGKCASA-N C 24H 36O 3 372.3 16.46 delta2-THA_RT2 0.791 1 0.97 0.97 FALSE INCHIKEY:CAOQRBMKUULMGN-AWZVLNPTSA-N C 24H 34O 2 354.3 16.51 3alpha,12alpha-Dihydroxy-5beta-chol-8-en-24-oic Acid_RT3 0.771 0.96 0.93 0.99 FALSE INCHIKEY:HXPKCTFDRSEFID-UMNDTTGPSA-N C 24H 38O 4 390.3 16.4 Paracetamol sulfate 0.891 1 0.98 0.99 0.54 FALSE HMDB:HMDB59911 C 8H 9NO 5S 231 12.55 Lyso-PAF C-18 0.89 0.98 0.99 0.98 0.6 FALSE CASNO:74430-89-0 C 26H 56NO 6P 509.4 25.61 C17 Sphinganine 0.89 1 1 0.97 0.93 FALSE INCHIKEY:KFQUQCFJDMSIJF-DLBZAZTESA-N C 17H 37NO 2 287.3 15.85 Cluster of MG(16:0/0:0/0:0)_RT4 0.89 1 0.97 0.13 FALSE HMDB:HMDB11564 C 19H 38O 4 330.3 27.56 MG(16:0/0:0/0:0)_RT4 0.89 1 0.97 0.13 FALSE HMDB:HMDB11564 C 19H 38O 4 330.3 27.56 Dihydroceramide_RT3 0.79 1 0.97 0.13 FALSE HMDB:HMDB06752 C 19H 39NO 3 329.3 27.66 Lenticin 0.89 0.99 0.98 0.99 0.86 FALSE HMDB:HMDB61115 C 14H 18N 2O 2 246.1 11.14 Echinulin 0.89 0.74 0.87 0.99 FALSE CASNO:1859-87-6 C 29H 39N 3O 2 461.3 19.26 Palmitoylcarnitine 0.89 0.98 0.98 0.99 0.97 FALSE INCHIKEY:XOMRRQXKHMYMOC-OAQYLSRUSA-N C 23H 45NO 4 399.3 17.92 N-Acetyltyramine 0.889 1 0.97 0.99 0.77 FALSE CASNO:1202-66-0 C 10H 13NO 2 179.1 11.73 Palmitoyl-EA_RT4 0.889 1 0.98 0.98 0.88 FALSE INCHIKEY:HXYVTAGFYLMHSO-UHFFFAOYSA-N C 18H 37NO 2 299.3 26.16 Stearoyl-EA 0.889 1 1 0.97 0.1 FALSE INCHIKEY:OTGQIQQTPXJQRG-UHFFFAOYSA-N C 20H 41NO 2 327.3 28.42 Cluster of Aspartame 0.888 1 0.97 0.78 0.94 FALSE CASNO:22839-47-0 C 14H 18N 2O 5 294.1 11.15 Aspartame 0.888 1 0.97 0.78 0.94 FALSE CASNO:22839-47-0 C 14H 18N 2O 5 294.1 11.15 Glu Phe 0.871 1 0.97 0.93 0.94 FALSE INCHIKEY:XMBSYZWANAQXEV-QWRGUYRKSA-N C 14H 18N 2O 5 294.1 11.16 Bilirubin_RT3 0.888 0.97 0.99 0.98 0.01 FALSE CASNO:635-65-4 C 33H 36N 4O 6 584.3 30.73 5'-Methylthioadenosine 0.888 0.99 0.96 0.99 0.78 FALSE HMDB:HMDB01173 C 11H 15N 5O 3S 297.1 10.14 Cluster of Methyl 12-hydroxystearate_RT2 0.888 0.99 1 0.77 0.09 FALSE CASNO:141-23-1 C 19H 38O 3 314.3 27.98 Methyl 12-hydroxystearate_RT2 0.888 0.99 1 0.77 0.09 FALSE CASNO:141-23-1 C 19H 38O 3 314.3 27.98 Vaccenic acid_RT3 0.86 1 0.99 0.88 0.02 FALSE CASNO:693-72-1 C 18H 34O 2 282.3 27.98 2-hydroxy-nonadecanoic acid_RT2 0.798 0.99 1 0.09 FALSE INCHIKEY:PYNCEZHRMYECCB-UHFFFAOYSA-N C 19H 38O 3 314.3 27.98 Cluster of 5-(4-Chlorophenyl)-2-furaldehyde_RT2 0.888 0.61 0.98 0.91 0.98 FALSE CASNO:34035-03-5 C 11H 7ClO 2 206 35.01 5-(4-Chlorophenyl)-2-furaldehyde_RT2 0.888 0.61 0.98 0.91 0.98 FALSE CASNO:34035-03-5 C 11H 7ClO 2 206 35.01 Methyl 4-chloro-1H-indole-3-acetate_RT2 0.728 0.61 0.98 0.96 FALSE HMDB:HMDB32937 C 11H 10ClNO 2 223 34.99 Sphinganine_RT1 0.887 0.99 0.99 0.97 0.96 FALSE CASNO:764-22-7 C 18H 39NO 2 301.3 16.73 Oleoyl Ethanolamide 0.887 1 0.97 0.98 0.65 FALSE CASNO:111-58-0 C 20H 39NO 2 325.3 26.79 Erucamide_RT3 0.886 1 0.97 0.98 0.78 FALSE CASNO:112-84-5 C 22H 43NO 337.3 33.09 LysoPC(15:0) 0.886 0.97 0.99 0.98 0.59 FALSE HMDB:HMDB10381 C 23H 48NO 7P 481.3 20.78 Cluster of 2-amino-hexadecanoic acid_RT1 0.886 1 0.96 0.94 FALSE INCHIKEY:XELWBYCKQCNAGY-UHFFFAOYSA-N C 16H 33NO 2 271.3 15.49 2-amino-hexadecanoic acid_RT1 0.886 1 0.96 0.94 FALSE INCHIKEY:XELWBYCKQCNAGY-UHFFFAOYSA-N C 16H 33NO 2 271.3 15.49 Palmitoleamide_RT1 0.775 1 0.93 0.73 FALSE INCHIKEY:YRPQTVNCCVPGFA-FPLPWBNLSA-N C 16H 31NO 253.2 15.42 L-Methionine_RT1 0.886 0.99 0.96 0.99 0.94 FALSE CASNO:63-68-3 C 5H 11NO 2S 149.1 2.19 N-Acetylhistidine 0.886 1 0.98 0.97 0.92 FALSE HMDB:HMDB32055 C 8H 11N 3O 3 197.1 1.81 PE(16:0/0:0)_RT1 0.886 0.97 0.99 0.97 0.9 FALSE INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 21.44 Hexamethylcyclotrisiloxane_RT2 0.885 1 0.97 0.97 0.82 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 5.51 Oleoyl-L-carnitine 0.885 0.98 1 0.96 0.97 FALSE CASNO:13962-05-5 C 25H 47NO 4 425.4 18.26 N-Acetyl-L-methionine 0.885 1 0.95 0.99 0.79 FALSE CASNO:65-82-7 C 7H 13NO 3S 191.1 11.25 Bilirubin_RT2 0.885 0.98 0.96 0.99 0 FALSE CASNO:635-65-4 C 33H 36N 4O 6 584.3 28.76 Phytosphingosine_RT1 0.885 0.99 1 0.96 0.95 FALSE CASNO:554-62-1 C 18H 39NO 3 317.3 16.14 PE(18:0/0:0)_RT2 0.885 0.98 1 0.96 0.95 FALSE INCHIKEY:BBYWOYAFBUOUFP-JOCHJYFZSA-N C 23H 48NO 7P 481.3 24.54 PE(16:0/0:0)_RT2 0.884 0.98 0.99 0.97 0.98 FALSE INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 21.91 Cer(d18:1/16:0) 0.884 0.99 1 0.96 0.01 FALSE INCHIKEY:YDNKGFDKKRUKPY-TURZORIXSA-N C 34H 67NO 3 537.5 29.53 3-Hydroxyhexadecanoylcarnitine_RT2 0.884 0.99 1 0.95 0.91 FALSE CASNO:195207-76-2 C 23H 45NO 5 415.3 17.06 Cluster of 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT2 0.884 0.99 0.99 0.76 0.87 FALSE CASNO:1246298-65-6 C 27H 42O 4 430.3 18.61 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT2 0.884 0.99 0.99 0.76 0.87 FALSE CASNO:1246298-65-6 C 27H 42O 4 430.3 18.61 Metagenin_RT3 0.795 0.99 0.99 0.87 FALSE INCHIKEY:RYCUBFVMMAWZKH-OGQYGRRHSA-N C 27H 44O 5 448.3 18.6 Ferulic acid ethyl ester 0.773 1 0.62 0.49 FALSE CASNO:4046-02-0 C 12H 14O 4 222.1 18.64 Monoethyl phthalate_RT2 0.725 1 0.32 0.93 0.49 FALSE CASNO:2306-33-4 C 10H 10O 4 194.1 18.63 Glycocholic acid_RT3 0.884 0.98 0.97 0.97 0.68 FALSE CASNO:475-31-0 C 26H 43NO 6 465.3 23.5 (3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid_RT1 0.884 0.99 0.94 0.99 0.79 FALSE CASNO:26494-55-3 C 10H 9NO 4 207.1 10.08 Pentamethylene bisacetamide 0.884 1 0.93 0.99 0.93 FALSE CASNO:146695-99-0 C 9H 18N 2O 2 186.1 10.25 Diethyltoluamide_RT1 0.883 1 1 0.95 0.88 FALSE CASNO:134-62-3 C 12H 17NO 191.1 17.25 Cluster of Oxyresveratrol 0.883 0.58 0.93 0.99 FALSE CASNO:29700-22-9 C 14H 12O 4 244.1 3.65 Oxyresveratrol 0.883 0.58 0.93 0.99 FALSE CASNO:29700-22-9 C 14H 12O 4 244.1 3.65 Xanthine 0.84 1 0.97 0.84 0.99 FALSE CASNO:69-89-6 C 5H 4N 4O 2 152 3.66 Asn Glu 0.821 0.99 0.76 0.24 FALSE INCHIKEY:IIFDPDVJAHQFSR-WHFBIAKZSA-N C 9H 15N 3O 6 261.1 3.65 5-[(4-Ethoxyphenoxy)methyl]-2-furoic acid 0.808 0.58 0.93 0.99 FALSE CASNO:438474-23-8 C 14H 14O 5 262.1 3.65 1-[(3-Fluorophenyl)sulfonyl]piperazine 0.754 0.87 0.93 0.24 FALSE CASNO:743441-88-5 C 10H 13FN 2O 2S 244.1 3.64 Aconitic acid 0.729 0.99 0.79 0.01 FALSE CASNO:499-12-7 C 6H 6O 6 174 3.66 Phe-Pro_RT3 0.883 0.95 0.96 1 0.13 FALSE CASNO:7669-65-0 C 14H 18N 2O 3 262.1 11.06 Cluster of Salicylaldehyde 0.883 0.99 0.97 0.97 0.9 FALSE CASNO:90-02-8 C 7H 6O 2 122 3.24 Salicylaldehyde 0.883 0.99 0.97 0.97 0.9 FALSE CASNO:90-02-8 C 7H 6O 2 122 3.24 3-Coumaric acid_RT1 0.797 1 0.75 0.86 0.61 FALSE CASNO:588-30-7 C 9H 8O 3 164 3.24 2-Hydroxycinnamic acid_RT1 0.704 1 0.75 0.38 0.9 FALSE CASNO:583-17-5 C 9H 8O 3 164 3.24 Gamma-Glu-Leu_RT2 0.883 0.99 0.94 0.99 0.97 FALSE CASNO:2566-39-4 C 11H 20N 2O 5 260.1 10.74 Cluster of Netilmicin 0.883 0.91 0.99 0.95 FALSE HMDB:HMDB15090 C 21H 41N 5O 7 475.3 12.13 Netilmicin 0.883 0.91 0.99 0.95 FALSE HMDB:HMDB15090 C 21H 41N 5O 7 475.3 12.13 PC(16:1(9E)/0:0)_RT1 0.715 0.61 0.94 0.94 FALSE INCHIKEY:LFUDDCMNKWEORN-BREAQWACSA-N C 24H 48NO 7P 493.3 12.13 Cluster of Tris(2-butoxyethyl) phosphate 0.883 0.98 1 0.95 0.89 FALSE CASNO:78-51-3 C 18H 39O 7P 398.2 23.5 Tris(2-butoxyethyl) phosphate 0.883 0.98 1 0.95 0.89 FALSE CASNO:78-51-3 C 18H 39O 7P 398.2 23.5 Glu Lys Tyr Leu Gly 0.835 0.88 0.87 0.87 FALSE INCHIKEY:XKKNLONMJVOUCQ-CMOCDZPBSA-N C 28H 44N 6O 9 608.3 23.5 Urobilin_RT2 0.79 0.95 0.99 0.87 FALSE CASNO:6921-61-5 C 33H 42N 4O 6 590.3 23.5 Vibsanin B 0.787 0.83 0.77 0.67 0.89 FALSE CASNO:72506-15-1 C 25H 36O 5 416.3 23.5 PA(17:2(9Z,12Z)/0:0) 0.764 0.84 0.97 0.52 FALSE INCHIKEY:BZKPZZCBZNVVMB-REFGTHLASA-N C 20H 37O 7P 420.2 23.49 Cluster of (S)-Argpyrimidine_RT1 0.882 1 0.95 0.76 FALSE HMDB:HMDB37180 C 11H 18N 4O 3 254.1 9.07 (S)-Argpyrimidine_RT1 0.882 1 0.95 0.76 FALSE HMDB:HMDB37180 C 11H 18N 4O 3 254.1 9.07 Arginyl-Proline_RT2 0.771 1 0.92 0.76 FALSE HMDB:HMDB28717 C 11H 21N 5O 3 271.2 9.06 N-Methylschinifoline 0.704 0.57 0.93 0.57 FALSE HMDB:HMDB40381 C 16H 17NO 2 255.1 9.07 Myristoyl-EA 0.881 1 0.99 0.95 0.85 FALSE INCHIKEY:JHIXEZNTXMFXEK-UHFFFAOYSA-N C 16H 33NO 2 271.3 23.28 Cluster of Gamma Glutamylglutamic acid_RT1 0.881 0.99 0.99 0.95 0.86 FALSE HMDB:HMDB11737 C 10H 16N 2O 7 276.1 2.35 Gamma Glutamylglutamic acid_RT1 0.881 0.99 0.99 0.95 0.86 FALSE HMDB:HMDB11737 C 10H 16N 2O 7 276.1 2.35 N-Benzyl-10H-phenothiazine-10-carboxamide 0.845 0.88 0.26 FALSE CASNO:4297-08-9 C 20H 16N 2OS 332.1 2.36 CAY10648 0.801 0.7 0.86 FALSE INCHIKEY:FXDFCQKNBUKFLH-UHFFFAOYSA-N C 17H 19ClN 2O 4 350.1 2.36 Tosyl-L-lysyl-chloromethane 0.714 0.96 0.26 FALSE CASNO:2104-86-1 C 14H 21ClN 2O 3S 332.1 2.36 Cluster of N-Alpha-acetyllysine_RT1 0.881 1 0.95 0.98 0.95 FALSE CASNO:1946-82-3 C 8H 16N 2O 3 188.1 1.79 N-Alpha-acetyllysine_RT1 0.881 1 0.95 0.98 0.95 FALSE CASNO:1946-82-3 C 8H 16N 2O 3 188.1 1.79 N-(2,6-Dimethylphenyl)methanesulfonamide 0.871 0.63 0.92 FALSE CASNO:66236-09-7 C 9H 13NO 2S 199.1 1.74 L-Serine 0.827 0.98 0.68 1 0.91 FALSE CASNO:56-45-1 C 3H 7NO 3 105 1.73 (10-Methyl-10H-phenothiazin-2-yl)acetic acid 0.803 0.93 0.74 0.53 FALSE CASNO:13993-65-2 C 15H 13NO 2S 271.1 1.72 Spiro[furan-3(2H),2'-[2H]indene]-5-acetic acid, 1',3',4,5-tetrahydro-1',4'-dihydroxy-1'-(methoxycarbonyl)-2-methyl-3'-oxo-, methyl ester 0.786 0 0.93 0.92 FALSE CASNO:1379769-91-1 C 18H 20O 8 364.1 1.79 4-Propylbenzenesulfonamide 0.784 0.63 0.92 FALSE CASNO:1132-18-9 C 9H 13NO 2S 199.1 1.74 Methyl 2-amino-5-propyl-3-thiophenecarboxylate 0.784 0.63 0.91 FALSE CASNO:343855-83-4 C 9H 13NO 2S 199.1 1.74 Mesoxalonitrile, [p-(trifluoromethoxy)phenyl]hydrazone 0.776 0.79 0.48 0.95 FALSE CASNO:370-86-5 C 10H 5F 3N 4O 254 1.75 3-(2-Fluorophenoxy)-7-hydroxy-4H-chromen-4-one 0.768 0.85 0.68 0.91 FALSE CASNO:137374-74-4 C 15H 9FO 4 272 1.73 3-Methyladenine 0.729 0.99 0.49 0.91 FALSE CASNO:5142-23-4 C 6H 7N 5 149.1 1.73 Ceranib-2 0.707 0 0.7 0.78 FALSE INCHIKEY:YIJGNIIQDRGGFT-DTQAZKPQSA-N C 25H 19NO 3 381.1 1.78 2-[(2-Oxo-2-phenylethyl)sulfanyl]benzoic acid 0.703 0.93 0.74 0.33 FALSE CASNO:25803-71-8 C 15H 12O 3S 272.1 1.72 N-Isobutyl-3-methylbutanamide 0.881 1 1 0.94 0.99 FALSE CASNO:122348-74-7 C 9H 19NO 157.1 17.71 Cluster of Isohydroxycholic acid_RT4 0.881 0.98 0.94 0.79 0.13 FALSE INCHIKEY:DGABKXLVXPYZII-MMTMODRTSA-N C 24H 40O 4 392.3 25.99 Isohydroxycholic acid_RT4 0.881 0.98 0.94 0.79 0.13 FALSE INCHIKEY:DGABKXLVXPYZII-MMTMODRTSA-N C 24H 40O 4 392.3 25.99 Deoxycholic acid_RT4 0.814 0.98 0.94 0.79 0.1 FALSE CASNO:83-44-3 C 24H 40O 4 392.3 25.98 3,5-Di-tert-butyl-2-hydroxybenzaldehyde 0.881 1 0.99 0.95 0.98 FALSE CASNO:37942-07-7 C 15H 22O 2 234.2 22.67 Taurocholic acid 0.88 0.98 0.98 0.96 0.69 FALSE CASNO:81-24-3 C 26H 45NO 7S 515.3 24.52 N-Acetylcadaverine_RT1 0.88 1 0.94 0.98 0.99 FALSE HMDB:HMDB02284 C 7H 16N 2O 144.1 1.86 Pentapropylene glycol 0.88 0.99 0.96 0.97 0.95 FALSE CASNO:52794-66-8 C 15H 32O 6 308.2 14.34 Trp-Pro 0.88 0.99 0.95 0.97 0.78 FALSE CASNO:38136-75-3 C 16H 19N 3O 3 301.1 11.37 Erucamide_RT2 0.88 1 0.95 0.97 0.33 FALSE CASNO:112-84-5 C 22H 43NO 337.3 30.87 LysoPC(18:1(9Z)) 0.88 0.97 0.97 0.97 0.92 FALSE HMDB:HMDB02815 C 26H 52NO 7P 521.3 22.73 Methyl linoleate 0.879 1 0.99 0.95 0.68 FALSE CASNO:112-63-0 C 19H 34O 2 294.3 26.96 Lewis X trisaccharide_RT3 0.878 0.96 0.96 0.97 0.33 FALSE CASNO:71208-06-5 C 20H 35NO 15 529.2 2.77 Glycocholic acid_RT1 0.878 0.97 0.98 0.96 0.83 FALSE CASNO:475-31-0 C 26H 43NO 6 465.3 16.19 PE(14:0/0:0) 0.878 0.98 0.99 0.95 0.75 FALSE INCHIKEY:RPXHXZNGZBHSMJ-GOSISDBHSA-N C 19H 40NO 7P 425.3 19.55 Pantothenic Acid_RT1 0.878 0.99 0.92 0.99 0.96 FALSE CASNO:137-08-6 C 9H 17NO 5 219.1 9.79 Cluster of L-Hexanoylcarnitine 0.878 0.99 0.92 0.99 0.75 FALSE HMDB:HMDB00756 C 13H 25NO 4 259.2 11.59 L-Hexanoylcarnitine 0.878 0.99 0.92 0.99 0.75 FALSE HMDB:HMDB00756 C 13H 25NO 4 259.2 11.59 10a-{(E)-2-[4-(Dimethylamino)phenyl]ethenyl}-10,10-dimethyl-3,4,10,10a-tetrahydropyrimido[1,2-a]indol-2(1H)-one 0.806 0.61 0.91 0.75 FALSE CASNO:60946-69-2 C 23H 27N 3O 361.2 11.62 3-Hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid 0.721 1 0.76 0.56 FALSE CASNO:1667726-31-9 C 17H 29NO 6 343.2 11.64 Lewis A trisaccharide_RT4 0.878 0.97 0.95 0.98 0.92 FALSE CASNO:56570-03-7 C 20H 35NO 15 529.2 3.06 Cluster of 4-Formyl-2-hydroxybenzoic acid_RT1 0.878 1 0.64 0.98 0.98 FALSE CASNO:51572-88-4 C 8H 6O 4 166 14.09 4-Formyl-2-hydroxybenzoic acid_RT1 0.878 1 0.64 0.98 0.98 FALSE CASNO:51572-88-4 C 8H 6O 4 166 14.09 Phthalic anhydride_RT1 0.771 1 0.46 0.98 0.98 FALSE CASNO:85-44-9 C 8H 4O 3 148 15.61 Cluster of PyroGlu-Pro_RT3 0.878 1 0.92 0.99 0.94 FALSE CASNO:7652-89-3 C 10H 14N 2O 4 226.1 9.72 PyroGlu-Pro_RT3 0.878 1 0.92 0.99 0.94 FALSE CASNO:7652-89-3 C 10H 14N 2O 4 226.1 9.72 4-Hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid 0.774 0.71 0.75 0.68 0.94 FALSE CASNO:1207435-50-4 C 22H 30O 6 390.2 9.73 20-trifluoro-LTB4 0.755 0.87 0.85 0.71 0.94 FALSE CASNO:115178-97-7 C 20H 29F 3O 4 390.2 9.75 Ecdysone 0.877 0.98 0.96 0.96 0.63 FALSE CASNO:3604-87-3 C 27H 44O 6 464.3 17.04 cis-12-Octadecenoic Acid methyl ester_RT2 0.876 0.99 0.93 0.98 0.59 FALSE CASNO:2733-86-0 C 19H 36O 2 296.3 28.14 2-Amino-2-ethylbutanoic acid_RT1 0.876 1 0.89 1 0.99 FALSE CASNO:2566-29-2 C 6H 13NO 2 131.1 3.23 N,N'-Diacetylcystine 0.875 0.99 0.91 0.99 0.86 FALSE CASNO:5545-17-5 C 10H 16N 2O 6S 2 324 10.54 R-Palmitoyl-(2-methyl) ethanolamide 0.875 0.99 0.98 0.94 0.93 FALSE CASNO:179951-56-5 C 19H 39NO 2 313.3 17.15 Dodecanoylcarnitine 0.874 0.99 0.93 0.97 0.98 FALSE CASNO:25518-54-1 C 19H 37NO 4 343.3 15.61 Bilirubin_RT1 0.874 0.98 0.91 0.99 0 FALSE CASNO:635-65-4 C 33H 36N 4O 6 584.3 28.69 PyroGlu-Val 0.874 1 0.92 0.97 0.73 FALSE CASNO:21282-10-0 C 10H 16N 2O 4 228.1 10.84 PS(18:0/0:0) 0.873 0.97 0.95 0.96 0.84 FALSE INCHIKEY:ZPDQFUYPBVXUKS-YADHBBJMSA-N C 24H 48NO 9P 525.3 35.28 LysoPC(18:0)_RT2 0.873 0.96 0.95 0.97 0.95 FALSE HMDB:HMDB10384 C 26H 54NO 7P 523.4 24.63 Methyl hexadec-9-enoate_RT2 0.873 0.99 0.98 0.93 0.88 FALSE CASNO:10030-74-7 C 17H 32O 2 268.2 25.94 Octanoylcarnitine 0.873 0.99 0.9 0.99 0.91 FALSE CASNO:25243-95-2 C 15H 29NO 4 287.2 13.25 Cluster of Arg Ser Ser 0.871 0.98 0.6 FALSE INCHIKEY:FRBAHXABMQXSJQ-FXQIFTODSA-N C 12H 24N 6O 6 348.2 11.45 Arg Ser Ser 0.871 0.98 0.6 FALSE INCHIKEY:FRBAHXABMQXSJQ-FXQIFTODSA-N C 12H 24N 6O 6 348.2 11.45 1-(4-Fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazino]butan-1-ol 0.722 0.99 0.36 FALSE CASNO:105565-56-8 C 18H 22F 2N 4O 348.2 11.46 Tyr Leu Tyr 0.871 0.97 0.93 0.97 0.85 FALSE INCHIKEY:OLYXUGBVBGSZDN-ACRUOGEOSA-N C 24H 31N 3O 6 457.2 11.68 5-L-Glutamyl-L-alanine_RT1 0.871 1 0.91 0.98 0.86 FALSE CASNO:5875-41-2 C 8H 14N 2O 5 218.1 2.28 Stearoylcarnitine 0.87 0.97 0.99 0.92 0.96 FALSE INCHIKEY:FNPHNLNTJNMAEE-HSZRJFAPSA-N C 25H 49NO 4 427.4 19.21 N-Acetyl-D-tryptophan 0.87 0.99 0.95 0.95 0.45 FALSE CASNO:2280-01-5 C 13H 14N 2O 3 246.1 13.5 Palmitoylglycine 0.87 1 0.97 0.93 0.29 FALSE HMDB:HMDB13034 C 18H 35NO 3 313.3 26.54 3-Cyclohexyl-1,1-dimethylurea 0.87 1 0.98 0.93 0.99 FALSE CASNO:31468-12-9 C 9H 18N 2O 170.1 14.72 Melibiose_RT1 0.87 0.99 0.98 0.73 0.83 FALSE CASNO:585-99-9 C 12H 22O 11 342.1 2.51 PE(18:0/0:0)_RT1 0.869 0.98 0.95 0.95 0.52 FALSE INCHIKEY:BBYWOYAFBUOUFP-JOCHJYFZSA-N C 23H 48NO 7P 481.3 24.05 2-Amino-2-ethylbutanoic acid_RT2 0.869 1 0.86 1 1 FALSE CASNO:2566-29-2 C 6H 13NO 2 131.1 3.47 Val-Pro 0.869 1 0.87 1 0.64 FALSE CASNO:20488-27-1 C 10H 18N 2O 3 214.1 5.99 N1,N12-Diacetylspermine 0.869 0.99 0.97 0.93 0.28 FALSE HMDB:HMDB02172 C 14H 30N 4O 2 286.2 1.51 Thymine_RT1 0.869 1 0.89 0.98 0.93 FALSE CASNO:65-71-4 C 5H 6N 2O 2 126 5.21 Hexamethylcyclotrisiloxane_RT3 0.869 1 0.98 0.92 0.68 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 38.84 Glycodeoxycholic acid_RT2 0.869 0.98 0.94 0.95 0.39 FALSE CASNO:360-65-6 C 26H 43NO 5 449.3 14.74 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT3 0.869 0.99 0.95 0.94 0.46 FALSE CASNO:1246298-65-6 C 27H 42O 4 430.3 20.76 Cluster of Tri(propylene glycol) butyl ether 0.868 1 0.9 0.97 0.88 FALSE CASNO:55934-93-5 C 13H 28O 4 248.2 17.94 Tri(propylene glycol) butyl ether 0.868 1 0.9 0.97 0.88 FALSE CASNO:55934-93-5 C 13H 28O 4 248.2 17.94 Secalciferol_RT2 0.852 0.99 0.86 0.8 FALSE CASNO:55721-11-4 C 27H 44O 3 416.3 17.95 3 beta-Hydroxy-5-cholestenoate_RT2 0.852 0.99 0.86 0.88 FALSE HMDB:HMDB12453 C 27H 44O 3 416.3 17.95 DHCEO_RT2 0.752 0.99 0.86 0.8 FALSE INCHIKEY:OGZFTYMLHGZVCH-GJQHYQARSA-N C 27H 44O 3 416.3 17.96 Cluster of Homoanserine_RT2 0.868 0.98 0.91 0.93 FALSE HMDB:HMDB05767 C 11H 18N 4O 3 254.1 9.54 Homoanserine_RT2 0.868 0.98 0.91 0.93 FALSE HMDB:HMDB05767 C 11H 18N 4O 3 254.1 9.54 Prolyl-Arginine_RT3 0.768 0.98 0.91 0.87 FALSE HMDB:HMDB29011 C 11H 21N 5O 3 271.2 9.54 D-erythro-Sphingosine C-20 0.868 1 0.93 0.95 0.63 FALSE CASNO:6918-49-6 C 20H 41NO 2 327.3 17.48 LysoPC(P-16:0) 0.868 0.98 0.97 0.93 0.59 FALSE HMDB:HMDB10407 C 24H 50NO 6P 479.3 22.75 2-(Hydroxymethyl)-3-methoxy-2H-furan-5-one 0.868 1 0.98 0.92 0.9 FALSE CASNO:1332747-95-1 C 6H 8O 4 144 1.96 Cluster of 4-(Glutamylamino) butanoate 0.868 1 0.9 0.97 FALSE HMDB:HMDB12161 C 9H 16N 2O 5 232.1 3.75 4-(Glutamylamino) butanoate 0.868 1 0.9 0.97 FALSE HMDB:HMDB12161 C 9H 16N 2O 5 232.1 3.75 KINETIN 0.711 0.85 0.81 0.18 FALSE CASNO:525-79-1 C 10H 9N 5O 215.1 3.76 Cluster of L-Glutamine_RT2 0.867 1 0.88 0.98 0.95 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 1.73 L-Glutamine_RT2 0.867 1 0.88 0.98 0.95 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 1.73 Asn Gly Thr_RT2 0.866 0.99 0.9 0.93 FALSE INCHIKEY:RAQMSGVCGSJKCL-FOHZUACHSA-N C 10H 18N 4O 6 290.1 1.69 Asn Thr Gly_RT2 0.866 0.99 0.9 0.95 FALSE INCHIKEY:FMNBYVSGRCXWEK-FOHZUACHSA-N C 10H 18N 4O 6 290.1 1.74 Argininosuccinic acid_RT2 0.866 0.99 0.9 0.94 FALSE CASNO:2387-71-5 C 10H 18N 4O 6 290.1 1.76 N-Acetylhistamine 0.86 1 0.82 1 0.97 FALSE CASNO:673-49-4 C 7H 11N 3O 153.1 1.73 1H- Pyrazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-[[2-[[(1,1-dimethylethyl)amino] thioxomethyl]hydrazinylidene]methyl]-, methyl ester 0.851 0.85 0.7 0.97 FALSE CASNO:264233-05-8 C 17H 19F 2N 5O 2S 395.1 1.74 Hydroxyprolyl-Asparagine 0.795 0.99 0.99 0.94 FALSE HMDB:HMDB28858 C 9H 15N 3O 5 245.1 1.77 Ser Ala Asn_RT2 0.766 0.99 0.9 0.54 FALSE INCHIKEY:MWMKFWJYRRGXOR-ZLUOBGJFSA-N C 10H 18N 4O 6 290.1 1.75 (5-Nitro-6-o-cumenylsulfonyl-8-quinolyl)amine 0.743 0.82 0.62 0.94 FALSE CASNO:181468-88-2 C 18H 17N 3O 4S 371.1 1.79 4-Hydroxy-3-oxo-1,3-dihydronaphtho[2,3-c]furan-5-yl .beta.-D-glucopyranoside 0.715 0.93 0.78 0.19 FALSE CASNO:175993-08-5 C 18H 18O 9 378.1 1.74 4-Bromo-3-ethoxy-5-methylisoxazole 0.867 0.59 1 0.84 0.56 FALSE CASNO:169310-98-9 C 6H 8BrNO 2 205 28.23 2-Hydroxy-3-methyl-6-(methylamino)-5-nitroso-4(3H)-pyrimidinone 0.867 0.91 0.94 0.97 0.98 FALSE CASNO:5770-19-4 C 6H 8N 4O 3 184.1 8.71 Di-n-octyl phthalate_RT1 0.867 0.98 0.87 0.99 1 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 16.43 Cluster of 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2 0.867 0.98 0.91 0.48 FALSE INCHIKEY:PMUBYHLOSWGEMF-HUESEFGWSA-N C 27H 46O 6 466.3 17.51 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2 0.867 0.98 0.91 0.48 FALSE INCHIKEY:PMUBYHLOSWGEMF-HUESEFGWSA-N C 27H 46O 6 466.3 17.51 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol_RT2 0.767 0.98 0.91 0.23 FALSE INCHIKEY:VHACFTUFOBCYNP-YDVWPAHASA-N C 27H 48O 7 484.3 17.5 Agigenin_RT2 0.75 0.98 0.86 0.48 FALSE INCHIKEY:FYRLHXNMINIDCB-LEGLVIAUSA-N C 27H 44O 5 448.3 17.51 cis-9,10-Epoxystearic acid_RT2 0.867 0.98 0.93 0.95 0.92 FALSE CASNO:2443-39-2 C 18H 34O 3 298.3 23.22 Cluster of Methylisoeugenol 0.866 1 0.99 0.71 0.88 FALSE CASNO:93-16-3 C 11H 14O 2 178.1 13.36 Methylisoeugenol 0.866 1 0.99 0.71 0.88 FALSE CASNO:93-16-3 C 11H 14O 2 178.1 13.36 2,6-Dimethoxy-4-propylphenol 0.795 1 0.99 0.88 FALSE HMDB:HMDB36226 C 11H 16O 3 196.1 13.36 FENBUTYRAMIDE 0.729 1 0.58 0.77 0.77 FALSE INCHIKEY:UNFGQCCHVMMMRF-UHFFFAOYSA-N C 10H 13NO 163.1 13.35 Cluster of .delta.17-U-46619 0.866 0.81 0.99 0.5 FALSE INCHIKEY:XXHSKVZXPIQTFH-QMKAFUJPSA-N C 21H 32O 4 348.2 25.04 .delta.17-U-46619 0.866 0.81 0.99 0.5 FALSE INCHIKEY:XXHSKVZXPIQTFH-QMKAFUJPSA-N C 21H 32O 4 348.2 25.04 [8]-Paradyl acetate 0.766 0.81 0.99 0.08 FALSE HMDB:HMDB40641 C 21H 32O 4 348.2 25.01 Uric acid 0.865 0.99 0.95 0.93 0.99 FALSE CASNO:69-93-2 C 5H 4N 4O 3 168 3.04 Acetylcholine 0.864 1 0.93 0.94 0.98 FALSE CASNO:51-84-3 C 7H 15NO 2 145.1 1.62 PE(18:1(9Z)/0:0) 0.864 0.97 0.94 0.94 0.71 FALSE CASNO:89576-29-4 C 23H 46NO 7P 479.3 22.56 Cluster of S-Methyl-3-thioacetaminophen 0.864 0.99 0.9 0.96 0.96 FALSE CASNO:37398-23-5 C 9H 11NO 2S 197.1 12.5 S-Methyl-3-thioacetaminophen 0.864 0.99 0.9 0.96 0.96 FALSE CASNO:37398-23-5 C 9H 11NO 2S 197.1 12.5 N,N-Diethyltryptamine 0.757 1 0.99 0.58 0.82 FALSE CASNO:61-51-8 C 14H 20N 2 216.2 12.5 Preechinulin 0.733 0.98 0.51 0.96 FALSE CASNO:21008-43-5 C 19H 23N 3O 2 325.2 12.28 IM-54 0.733 0.98 0.51 0.85 FALSE CASNO:861891-50-1 C 19H 23N 3O 2 325.2 11.96 Dimoxystrobin 0.733 0.98 0.51 0.82 FALSE CASNO:149961-52-4 C 19H 22N 2O 3 326.2 12.28 Ile His Gly 0.733 0.7 0.65 0.96 FALSE INCHIKEY:UASTVUQJMLZWGG-PEXQALLHSA-N C 14H 23N 5O 4 325.2 11.75 (R)-1-O-b-D-glucopyranosyl-1,3-octanediol 0.718 0.6 0.96 0.96 FALSE HMDB:HMDB29362 C 14H 28O 7 308.2 11.44 Dibutyl adipate_RT5 0.863 0.99 0.99 0.9 0.92 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 36.65 Cluster of 2-(3-Hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid 0.862 0.99 0.89 0.94 FALSE CASNO:2103628-67-5 C 17H 27NO 4 309.2 12.89 2-(3-Hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-3-methylpentanoic acid 0.862 0.99 0.89 0.94 FALSE CASNO:2103628-67-5 C 17H 27NO 4 309.2 12.89 N-Isobutyl-2,4,8-decatrienamide 0.795 1 0.99 0.94 FALSE HMDB:HMDB30188 C 14H 23NO 221.2 12.88 Metipranolol 0.762 0.99 0.89 0.3 FALSE CASNO:22664-55-7 C 17H 27NO 4 309.2 12.9 3-ketosphinganine_RT3 0.861 0.99 0.99 0.89 0.96 FALSE CASNO:16105-69-4 C 18H 37NO 2 299.3 16.95 Debrisoquin 0.861 1 0.97 0.9 0.57 FALSE CASNO:1131-64-2 C 10H 13N 3 175.1 17.56 Dibutyl adipate_RT3 0.86 0.99 1 0.89 0.93 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 4.24 Cluster of Tranylcypromine_RT2 0.86 1 0.87 0.97 0.82 FALSE HMDB:HMDB14890 C 9H 11N 133.1 16.02 Tranylcypromine_RT2 0.86 1 0.87 0.97 0.82 FALSE HMDB:HMDB14890 C 9H 11N 133.1 16.02 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT6 0.794 0.99 0.99 0.99 FALSE INCHIKEY:DBKCKIVBUXCUCX-BOUFHLEDSA-N C 24H 38O 5 406.3 15.99 7-Ketodeoxycholic acid_RT5 0.755 0.99 0.99 0.38 0.99 FALSE HMDB:HMDB00391 C 24H 38O 5 406.3 16 2-Hydroxybenzene-1-carbothioamide_RT1 0.86 0.99 0.85 0.98 1 FALSE CASNO:7133-90-6 C 7H 7NOS 153 15.56 Dibutyl adipate_RT2 0.859 0.99 0.99 0.89 0.91 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 0.75 Cluster of Enzastaurin 0.859 0.9 0.92 0.91 FALSE CASNO:170364-57-5 C 32H 29N 5O 2 515.2 36.01 Enzastaurin 0.859 0.9 0.92 0.91 FALSE CASNO:170364-57-5 C 32H 29N 5O 2 515.2 36.01 Thr Glu Arg Glu 0.7 0.81 0.79 0.5 FALSE INCHIKEY:ZLYNUKJUPBMIDA-SQRMYFJTSA-N C 20H 35N 7O 10 533.2 36.07 N-Arachidonoyl-3-hydroxy-.gamma.-aminobutyric acid 0.858 0.99 0.99 0.89 0.54 FALSE CASNO:959761-62-7 C 24H 39NO 4 405.3 20.36 Acetyl-DL-Leucine 0.858 1 0.86 0.97 0.51 FALSE CASNO:99-15-0 C 8H 15NO 3 173.1 12.77 N-Acetylornithine 0.857 1 0.96 0.9 0.95 FALSE HMDB:HMDB03357 C 7H 14N 2O 3 174.1 1.85 Cluster of 18:1(13E)_RT1 0.857 1 0.87 0.41 FALSE INCHIKEY:BDLLSHRIFPDGQB-AATRIKPKSA-N C 18H 34O 2 282.3 3.36 18:1(13E)_RT1 0.857 1 0.87 0.41 FALSE INCHIKEY:BDLLSHRIFPDGQB-AATRIKPKSA-N C 18H 34O 2 282.3 3.36 Oleic Acid_RT1 0.857 1 0.87 0.91 FALSE CASNO:112-80-1 C 18H 34O 2 282.3 3.15 Ranitidine_RT3 0.855 0.99 0.88 0.95 0.6 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 2.95 Zopiclone 0.848 0.94 0.88 0.46 FALSE CASNO:43200-80-2 C 17H 17ClN 6O 3 388.1 2.91 Bisbynin 0.814 0.59 0.95 0.58 FALSE CASNO:163365-14-8 C 15H 22O 5 282.1 2.95 2-[(4-Hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid_RT2 0.789 0 0.99 0.76 0.8 FALSE CASNO:412958-99-7 C 21H 18O 5S 382.1 2.96 S-(2,3,4-Trihydroxybutyl)mercapturic acid 0.785 1 0.96 0.46 FALSE CASNO:219965-90-9 C 9H 17NO 6S 267.1 2.95 IU1 0.764 0.84 0.97 0.41 FALSE CASNO:314245-33-5 C 18H 21FN 2O 300.2 2.95 Decamethylcyclopentasiloxane 0.758 0.98 0.89 0.46 FALSE CASNO:541-02-6 C 10H 30O 5Si 5 370.1 2.86 11E-Hexadecenyl acetate_RT1 0.757 1 0.87 0.16 FALSE INCHIKEY:BTKXLQSCEOHKTF-VOTSOKGWSA-N C 18H 34O 2 282.3 3.77 Ajocysteine 0.755 0.84 0.95 0.91 FALSE HMDB:HMDB41052 C 9H 15NO 3S 3 281 2.53 2-Amino-4-(4-nitrophenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile 0.728 0.88 0.54 0.91 FALSE CASNO:311326-56-4 C 22H 17N 3O 4 387.1 2.69 3,7,8,15-Scirpenetetrol 0.722 0.62 0.96 0.7 FALSE HMDB:HMDB37560 C 15H 22O 6 298.1 2.95 Parecoxib 0.715 0.65 0.62 0.6 FALSE CASNO:198470-84-7 C 19H 18N 2O 4S 370.1 2.91 (25S)-7-Dafachronic acid 0.857 0.98 0.87 0.96 0.88 FALSE CASNO:949004-12-0 C 27H 42O 3 414.3 20.8 Cluster of 2-(4-Isopropylphenyl)-1,3-benzoxazol-5-amine 0.857 0.93 0.92 FALSE CASNO:530126-87-5 C 16H 16N 2O 252.1 19.25 2-(4-Isopropylphenyl)-1,3-benzoxazol-5-amine 0.857 0.93 0.92 FALSE CASNO:530126-87-5 C 16H 16N 2O 252.1 19.25 4-(Piperazin-1-ylsulfonyl)morpholine 0.724 1 0.71 FALSE CASNO:5625-93-4 C 8H 17N 3O 3S 235.1 19.25 Cluster of MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_RT4 0.856 0.75 1 0.95 FALSE HMDB:HMDB11560 C 27H 42O 4 430.3 23.68 MG(0:0/24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)_RT4 0.856 0.75 1 0.95 FALSE HMDB:HMDB11560 C 27H 42O 4 430.3 23.68 (23E)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrovitamin D3 / (23E)-1alpha,25-dihydroxy-16,17,23,24-tetradehydrocholecalciferol_RT2 0.756 0.74 1 0.67 FALSE INCHIKEY:DRNWXIXKGVAGPM-ZGBWKYLASA-N C 27H 40O 3 412.3 23.68 3alpha,7alpha-Dihydroxy-12-oxo-5alpha-cholestan-26-oic acid_RT4 0.7 0.75 0.83 0.95 FALSE INCHIKEY:XPWTVOWNEGQWTQ-ONUYJRAFSA-N C 27H 44O 5 448.3 23.67 Glycyl-L-norleucine 0.856 1 0.89 0.94 0.31 FALSE CASNO:19257-04-6 C 8H 16N 2O 3 188.1 6.08 Riboflavin 0.856 0.97 0.85 0.97 0.94 FALSE HMDB:HMDB00244 C 17H 20N 4O 6 376.1 11.76 Cholesterol_RT1 0.855 0.99 0.91 0.93 0.06 FALSE CASNO:57-88-5 C 27H 46O 386.4 30.64 Cluster of Citric acid 0.855 1 0.9 0.68 0.68 FALSE CASNO:77-92-9 C 6H 8O 7 192 3.57 Citric acid 0.855 1 0.9 0.68 0.68 FALSE CASNO:77-92-9 C 6H 8O 7 192 3.57 1-(3,5-Dichloro-2-pyridinyl)piperazine 0.802 0.71 0.68 FALSE CASNO:87394-60-3 C 9H 11Cl 2N 3 231 3.57 5-Chloro-2-(2-chloroethyl)-1H-benzimidazole 0.802 0.71 0.54 FALSE CASNO:915924-14-0 C 9H 8Cl 2N 2 214 3.57 3-Oxoglutaric acid_RT1 0.78 0.99 0.82 0.76 0.68 FALSE HMDB:HMDB13701 C 5H 6O 5 146 3.56 Mucic acid 0.765 1 0.9 0.6 FALSE CASNO:526-99-8 C 6H 10O 8 210 3.58 Chrycolide 0.721 0.99 0.51 FALSE HMDB:HMDB35145 C 12H 8O 3S 232 3.58 Cytarabine 0.853 0.99 0.85 0.97 0.11 FALSE CASNO:147-94-4 C 9H 13N 3O 5 243.1 1.97 3-Hydroxyoleylcarnitine_RT2 0.853 0.99 0.99 0.87 0.95 FALSE CASNO:851132-91-7 C 25H 47NO 5 441.3 17.5 Luffariellolide 0.853 0.99 0.97 0.89 0.71 FALSE CASNO:111149-87-2 C 25H 38O 3 386.3 18.64 Cluster of Ile Asn Phe 0.852 0.99 0.99 0.86 0.69 FALSE INCHIKEY:ZZHGKECPZXPXJF-PCBIJLKTSA-N C 19H 28N 4O 5 392.2 11.57 Ile Asn Phe 0.852 0.99 0.99 0.86 0.69 FALSE INCHIKEY:ZZHGKECPZXPXJF-PCBIJLKTSA-N C 19H 28N 4O 5 392.2 11.57 Gln-Leu-Lys 0.804 0.9 0.96 0.52 0.97 FALSE CASNO:781657-28-1 C 17H 33N 5O 5 387.2 11.69 Gln Leu Lys 0.801 0.9 0.96 0.56 0.97 FALSE INCHIKEY:IULKWYSYZSURJK-AVGNSLFASA-N C 17H 33N 5O 5 387.2 11.71 Asn Phe Leu 0.705 0.99 0.99 0.22 0.9 FALSE INCHIKEY:HZZIFFOVHLWGCS-KKUMJFAQSA-N C 19H 28N 4O 5 392.2 11.61 Cluster of Methoxamine 0.851 1 0.85 0.8 FALSE CASNO:390-28-3 C 11H 17NO 3 211.1 13.78 Methoxamine 0.851 1 0.85 0.8 FALSE CASNO:390-28-3 C 11H 17NO 3 211.1 13.78 3-Phenylpropanal_RT1 0.773 1 0.53 0.94 0.8 FALSE CASNO:104-53-0 C 9H 10O 134.1 13.76 Butylparaben 0.751 1 0.85 0.59 FALSE HMDB:HMDB32575 C 11H 14O 3 194.1 13.79 Choline 0.85 1 0.86 0.95 0.99 FALSE CASNO:62-49-7 C 5H 13NO 103.1 1.54 Cluster of 17,18-DiHETE_RT1 0.849 0.99 0.85 0.24 FALSE HMDB:HMDB10211 C 20H 32O 4 336.2 16.03 17,18-DiHETE_RT1 0.849 0.99 0.85 0.24 FALSE HMDB:HMDB10211 C 20H 32O 4 336.2 16.03 8-oxo-5E,9Z,11Z,14Z-eicosatetraenoic acid_RT1 0.749 0.99 0.85 0.16 FALSE INCHIKEY:ULAXHDZCBOQYGV-XXSSMXECSA-N C 20H 30O 3 318.2 16.96 Ranitidine_RT2 0.849 0.98 0.83 0.97 0.58 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 2.02 LysoPC(16:0)_RT1 0.849 0.97 0.96 0.88 0.91 FALSE HMDB:HMDB10382 C 24H 50NO 7P 495.3 21.54 Adipic acid diisononyl ester_RT1 0.849 0.98 0.93 0.9 0.68 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 5.8 Oleamide_RT2 0.848 1 0.98 0.86 0.47 FALSE CASNO:301-02-0 C 18H 35NO 281.3 27.52 Desmethylranitidine 0.848 0.99 0.87 0.93 0.26 FALSE CASNO:66357-25-3 C 12H 20N 4O 3S 300.1 8.07 1-Monopalmitin_RT2 0.848 0.99 0.96 0.87 0.82 FALSE CASNO:542-44-9 C 19H 38O 4 330.3 24.11 3-Hydroxyhexadecanoylcarnitine_RT1 0.848 0.98 0.92 0.9 0.69 FALSE CASNO:195207-76-2 C 23H 45NO 5 415.3 16.78 Urobilin_RT1 0.847 0.91 0.9 0.94 0.98 FALSE CASNO:6921-61-5 C 33H 42N 4O 6 590.3 13.03 Monoelaidin 0.846 1 0.99 0.85 0.06 FALSE CASNO:2716-53-2 C 21H 40O 4 356.3 27.85 1-[(3,5-Dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxylic acid 0.846 1 0.92 0.89 0.79 FALSE CASNO:697258-72-3 C 11H 16N 2O 5S 288.1 10.82 5-Amino-2,4-dichlorophenol_RT1 0.846 0.63 0.85 0.86 0.94 FALSE CASNO:39489-79-7 C 6H 5Cl 2NO 177 0.88 2-Oxiraneoctanoic acid, .eta.-hydroxy-3-octyl-_RT2 0.845 0.99 0.88 0.92 0.93 FALSE CASNO:215878-49-2 C 18H 34O 4 314.2 24.15 4-Fluoro-DL-tryptophan 0.845 0.73 0.89 1 0.89 FALSE CASNO:25631-05-4 C 11H 11FN 2O 2 222.1 12.37 Acetyl-L-tyrosine 0.845 1 0.94 0.58 FALSE CASNO:537-55-3 C 11H 13NO 4 223.1 11.12 Cluster of Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester 0.845 0.88 0.29 FALSE CASNO:218600-53-4 C 32H 43NO 4 505.3 14.19 Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester 0.845 0.88 0.29 FALSE CASNO:218600-53-4 C 32H 43NO 4 505.3 14.19 Asn Val Lys Lys 0.714 0.96 0.14 FALSE INCHIKEY:VPXHRVSHRKTORD-JKQORVJESA-N C 21H 41N 7O 6 487.3 14.18 5-Hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid, 1,5-lactone 0.844 0.99 0.99 0.84 0.78 FALSE CASNO:73279-37-5 C 20H 30O 2 302.2 23.13 cis-11-Methyl-2-dodecenoic acid_RT2 0.843 1 0.98 0.84 0.72 FALSE CASNO:677354-23-3 C 13H 24O 2 212.2 24.85 Cluster of Taurallocholic acid_RT1 0.841 0.91 0.87 0.85 FALSE HMDB:HMDB00922 C 26H 45NO 7S 515.3 12.03 Taurallocholic acid_RT1 0.841 0.91 0.87 0.85 FALSE HMDB:HMDB00922 C 26H 45NO 7S 515.3 12.03 IC202B_RT1 0.761 0.9 0.93 0.85 FALSE INCHIKEY:BHNYEXHOBOECJW-UHFFFAOYSA-N C 23H 44N 6O 8 532.3 12.03 Cavipetin E isomer 2 0.723 0.73 0.9 0.7 FALSE HMDB:HMDB59923 C 29H 40O 8 516.3 12.03 Oxybenzone 0.84 1 0.93 0.86 0.58 FALSE HMDB:HMDB15497 C 14H 12O 3 228.1 20.97 Cluster of Adenine 0.839 1 0.87 0.9 0.96 FALSE CASNO:73-24-5 C 5H 5N 5 135.1 1.9 Adenine 0.839 1 0.87 0.9 0.96 FALSE CASNO:73-24-5 C 5H 5N 5 135.1 1.9 2-(4-Methoxyphenyl)thiazolidine 0.714 0.68 0.6 0.96 FALSE CASNO:31404-08-7 C 10H 13NOS 195.1 1.9 Cluster of Phe Ser Gly Thr Trp 0.839 0.87 0.88 0.67 FALSE INCHIKEY:RQDWEYPXVMCGGW-ULFYXUDLSA-N C 29H 36N 6O 8 596.3 19.23 Phe Ser Gly Thr Trp 0.839 0.87 0.88 0.67 FALSE INCHIKEY:RQDWEYPXVMCGGW-ULFYXUDLSA-N C 29H 36N 6O 8 596.3 19.23 Chlorin E6 0.791 0.96 1 0.67 FALSE HMDB:HMDB59948 C 34H 36N 4O 6 596.3 19.22 Pyridaben 0.75 0.76 0.97 0.34 FALSE CASNO:96489-71-3 C 19H 25ClN 2OS 364.1 19.23 Di(2,6-dimethyl-4-heptyl) phthalate_RT3 0.838 0.98 0.98 0.83 0.91 FALSE CASNO:103048-19-7 C 26H 42O 4 418.3 15.98 7.alpha.-Hydroxy-3-oxo-4-cholestenoic acid_RT1 0.837 0.98 0.98 0.83 0.79 FALSE CASNO:1246298-65-6 C 27H 42O 4 430.3 17.06 3b-Hydroxy-5-cholenoic acid_RT4 0.835 1 0.97 0.82 0.9 FALSE CASNO:5255-17-4 C 24H 38O 3 374.3 25.53 8-HETrE_RT1 0.833 0.99 0.9 0.87 0.9 FALSE INCHIKEY:SKIQVURLERJJCK-SFULQBOPSA-N C 20H 34O 3 322.3 23.86 alpha-hydroxysalmeterol 0.832 0.69 0.95 0.96 FALSE HMDB:HMDB61045 C 25H 37NO 5 431.3 11.93 Cluster of (4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)methanol_RT2 0.831 1 0.92 0.84 0.24 FALSE CASNO:15103-32-9 C 11H 18O 166.1 24.84 (4,7,7-Trimethylbicyclo[4.1.0]hept-4-en-3-yl)methanol_RT2 0.831 1 0.92 0.84 0.24 FALSE CASNO:15103-32-9 C 11H 18O 166.1 24.84 Oleoyl glycine_RT2 0.817 0.8 0.74 0.24 FALSE HMDB:HMDB13631 C 20H 37NO 3 339.3 24.85 Pregabalin 0.724 0.99 0.06 FALSE CASNO:148553-50-8 C 8H 17NO 2 159.1 24.84 Methyl 2-octenoate_RT2 0.719 1 0.76 0.44 FALSE HMDB:HMDB32413 C 9H 16O 2 156.1 24.84 8,11-Tridecadienoic acid, 13-(3-pentyl-2-oxiranyl)-, (8Z,11Z)-_RT3 0.711 0.8 0.42 0.44 FALSE CASNO:351533-80-7 C 20H 34O 3 322.3 24.85 (1R,4aS,5R,8aS)-5-(5-Hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid_RT3 0.708 0.8 0.44 0.24 FALSE INCHIKEY:NSRKLZRKJJQJLD-KXBJDGJWSA-N C 20H 34O 3 322.3 24.85 Cluster of Glycoursodeoxycholic acid_RT1 0.831 0.82 0.88 0.43 FALSE CASNO:64480-66-6 C 26H 43NO 5 449.3 3.02 Glycoursodeoxycholic acid_RT1 0.831 0.82 0.88 0.43 FALSE CASNO:64480-66-6 C 26H 43NO 5 449.3 3.02 Simvastatin 4'-methyl ether 0.831 0.82 0.88 0.85 FALSE CASNO:864357-88-0 C 26H 40O 5 432.3 3.75 5-trans Latanoprost 0.731 0.82 0.88 0.38 FALSE INCHIKEY:GGXICVAJURFBLW-WRBHGYNOSA-N C 26H 40O 5 432.3 3.16 S-Propyl 1-propanesulfinothioate_RT2 0.726 0.94 0.81 0.85 FALSE HMDB:HMDB34394 C 6H 14OS 2 166 4.33 Adipic acid diisononyl ester_RT2 0.83 0.98 0.91 0.86 0.58 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 38.19 Cluster of 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine_RT2 0.829 0.9 0.96 0.64 0.94 FALSE CASNO:677297-51-7 C 18H 14N 6O 2 346.1 11.73 6,7-Bis(3-hydroxyphenyl)pteridine-2,4-diamine_RT2 0.829 0.9 0.96 0.64 0.94 FALSE CASNO:677297-51-7 C 18H 14N 6O 2 346.1 11.73 UK-121,265 0.754 0.93 0.9 0.66 FALSE HMDB:HMDB60893 C 16H 14F 3N 5O 2 365.1 11.73 8-Methyldihydrochelerythrine 0.747 0.71 0.99 0.94 FALSE HMDB:HMDB41143 C 22H 21NO 4 363.1 11.73 Cluster of LysoPC(18:2(9Z,12Z)) 0.827 0.63 0.96 0.91 FALSE HMDB:HMDB10386 C 26H 50NO 7P 519.3 12.31 LysoPC(18:2(9Z,12Z)) 0.827 0.63 0.96 0.91 FALSE HMDB:HMDB10386 C 26H 50NO 7P 519.3 12.31 24,25-Diacetylvulgaroside 0.746 0.74 0.97 0.91 FALSE HMDB:HMDB41366 C 29H 44O 8 520.3 12.31 PC(9:0/9:0) 0.722 0.63 0.95 0.89 FALSE INCHIKEY:CKGVBFQDYSPMSY-XMMPIXPASA-N C 26H 52NO 8P 537.3 12.3 Cluster of (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norvitamin D3 / (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norcholecalciferol 0.827 0.74 0.91 0.95 FALSE INCHIKEY:CKMUTKJMMMBQHA-WVRFDFAJSA-N C 26H 40O 4 416.3 22.52 (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norvitamin D3 / (24R,25S)-25,26-epoxy-1alpha,24-dihydroxy-27-norcholecalciferol 0.827 0.74 0.91 0.95 FALSE INCHIKEY:CKMUTKJMMMBQHA-WVRFDFAJSA-N C 26H 40O 4 416.3 22.52 25,26-epoxy-1alpha-hydroxy-23,23,24,24-tetradehydro-19-norvitamin D3 / 25,26-epoxy-1alpha-hydroxy-23,23,24,24-tetradehydro-19-norcholecalciferol 0.725 0.73 0.91 0.71 FALSE INCHIKEY:QUNNEIWKZGVMFC-QXQQXREPSA-N C 26H 38O 3 398.3 22.52 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1alpha-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorcholecalciferol_RT2 0.706 0.78 0.83 0.95 FALSE INCHIKEY:HRIMPHJRXVWNHT-KPJOBTTESA-N C 26H 43O 3P 434.3 22.52 Cluster of PA(22:1(11Z)/0:0) 0.826 0.61 0.97 0.65 FALSE INCHIKEY:SNGZFCPKZNNZFT-FJIRUFBNSA-N C 25H 49O 7P 492.3 23.62 PA(22:1(11Z)/0:0) 0.826 0.61 0.97 0.65 FALSE INCHIKEY:SNGZFCPKZNNZFT-FJIRUFBNSA-N C 25H 49O 7P 492.3 23.62 11-(3-acetoxy-1-propynyl)-1alpha,25-dihydroxy-9,11-didehydrovitamin D3 / 11-(3-acetoxy-1-propynyl)-1alpha,25-dihydroxy-9,11-didehydrocholecalciferol 0.753 0.73 1 0.07 FALSE INCHIKEY:XRMZLIWRUWAKBZ-SGYPUKBOSA-N C 32H 46O 5 510.3 23.61 Glu-Tyr 0.825 0.99 0.96 0.8 0.53 FALSE CASNO:3422-39-7 C 14H 18N 2O 6 310.1 9.26 3-ketosphingosine_RT2 0.825 1 0.99 0.78 0.76 FALSE INCHIKEY:VWTPJNGTEYZXFV-ZWKQNVPVSA-N C 18H 35NO 2 297.3 15.94 Metaxalone 0.825 1 0.98 0.79 0.78 FALSE CASNO:1665-48-1 C 12H 15NO 3 221.1 3.79 Di(2-nonyl) phthalate_RT5 0.824 0.98 0.95 0.81 0.51 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 39.1 Dibutyl adipate_RT6 0.824 1 0.95 0.81 0.67 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 37.1 3.beta.,5.beta.-Tetrahydrocortisone 0.822 1 0.99 0.77 0.85 FALSE INCHIKEY:SYGWGHVTLUBCEM-KDFRZGAJSA-N C 21H 32O 5 364.2 12.19 beta-Carotinal 0.821 0.78 0 FALSE HMDB:HMDB36886 C 30H 40O 416.3 27.36 rac-(1R,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid 0.821 1 0.88 0.56 FALSE CASNO:792892-85-4 C 8H 13NO 2 155.1 1.53 PE(15:0/0:0)_RT1 0.82 0.98 0.99 0.77 0.56 FALSE INCHIKEY:FGHPDPYCRTXYNZ-LJQANCHMSA-N C 20H 42NO 7P 439.3 20.61 Cluster of 3-keto-Digoxigenin 0.819 0.74 0.89 0.87 FALSE HMDB:HMDB60746 C 23H 32O 5 388.2 10.51 3-keto-Digoxigenin 0.819 0.74 0.89 0.87 FALSE HMDB:HMDB60746 C 23H 32O 5 388.2 10.51 bipindogenin_RT1 0.813 0.74 0.87 0.99 FALSE INCHIKEY:HHMGMLUGGZMHCB-YOZMPFPMSA-N C 23H 34O 6 406.2 10.51 Strophanthidol_RT1 0.811 0.74 0.87 0.66 0.99 FALSE CASNO:560-54-3 C 23H 34O 6 406.2 10.51 N-(1H-Benzimidazol-2-ylmethyl)-4-methylbenzenesulfonamide 0.818 0.73 0.89 0.92 0.69 FALSE CASNO:54220-73-4 C 15H 15N 3O 2S 301.1 10.59 Cluster of 5-Hydroxytryptophol glucuronide 0.818 0.75 0.88 0.87 FALSE HMDB:HMDB13200 C 16H 21NO 7 339.1 11.75 5-Hydroxytryptophol glucuronide 0.818 0.75 0.88 0.87 FALSE HMDB:HMDB13200 C 16H 21NO 7 339.1 11.75 6-Hydroxygliclazide 0.726 0.99 0.78 0.87 FALSE HMDB:HMDB14028 C 15H 21N 3O 4S 339.1 11.75 Nicotine glucuronide_RT1 0.718 0.75 0.88 0.08 FALSE HMDB:HMDB01272 C 16H 22N 2O 6 338.1 11.75 Ranitidine_RT5 0.818 0.97 0.68 0.98 1 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 12.07 Abscisic alcohol 0.818 1 1 0.75 0.88 FALSE CASNO:113472-20-1 C 15H 22O 3 250.2 14.93 Glu Val_RT1 0.816 1 0.95 0.78 0.97 FALSE INCHIKEY:SITLTJHOQZFJGG-XPUUQOCRSA-N C 10H 18N 2O 5 246.1 7.71 Cluster of Derricin 0.815 0.68 0.91 0.96 FALSE INCHIKEY:HMGRVRIPKPTWTO-JLHYYAGUSA-N C 21H 22O 3 322.2 12.62 Derricin 0.815 0.68 0.91 0.96 FALSE INCHIKEY:HMGRVRIPKPTWTO-JLHYYAGUSA-N C 21H 22O 3 322.2 12.62 N-(tert-Butoxycarbonyl)tryptophan 0.775 0.99 0.93 0.6 FALSE CASNO:112525-72-1 C 16H 20N 2O 4 304.1 12.62 3b-Hydroxy-5-cholenoic acid_RT5 0.813 1 0.97 0.76 0.74 FALSE CASNO:5255-17-4 C 24H 38O 3 374.3 25.65 (2S)-2-Hydroxy-2-phenylpropanoic acid 0.813 1 0.86 0.84 0.66 FALSE CASNO:13113-71-8 C 9H 10O 3 166.1 7.05 ponasterone A_RT1 0.813 0.98 0.96 0.77 0.4 FALSE INCHIKEY:PJYYBCXMCWDUAZ-JJJZTNILSA-N C 27H 44O 6 464.3 15.39 3-Hydroxyoleylcarnitine_RT1 0.812 0.98 0.99 0.75 0.82 FALSE CASNO:851132-91-7 C 25H 47NO 5 441.3 17.08 2-Acetamido-2-deoxy-3-O-(.beta.-D-galactopyranosyl)-D-glucopyranose_RT3 0.811 0.98 0.92 0.79 0.61 FALSE CASNO:489-52-1 C 14H 25NO 11 383.1 3.12 Estradiol 0.811 1 0.95 0.77 0.78 FALSE HMDB:HMDB00151 C 18H 24O 2 272.2 24.04 Hexamethylcyclotrisiloxane_RT1 0.81 1 0.64 0.97 0.34 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 4.09 Quinine di-N-oxide 0.81 0.7 0.84 0.93 0.66 FALSE CASNO:101655-92-9 C 20H 24N 2O 4 356.2 10.57 8S-HETrE_RT2 0.81 0.99 0.83 0.85 0.21 FALSE INCHIKEY:SKIQVURLERJJCK-RDCCVJQZSA-N C 20H 34O 3 322.3 24.7 (.+/-.)12,13-DiHOME_RT1 0.809 1 0.98 0.74 0.46 FALSE CASNO:263399-35-5 C 18H 34O 4 314.2 18.4 Glu Met 0.808 0.99 0.97 0.75 0.96 FALSE INCHIKEY:SXGAGTVDWKQYCX-BQBZGAKWSA-N C 10H 18N 2O 5S 278.1 7.9 7-Methyluric acid 0.807 0.99 0.8 0.85 0.96 FALSE CASNO:612-37-3 C 6H 6N 4O 3 182 6.44 4,7-Dimethyl-1,3-benzothiazol-2-ylamine 0.806 1 0.95 0.75 0.92 FALSE CASNO:78584-08-4 C 9H 10N 2S 178.1 12.99 Val-Ser-OH 0.806 0.77 0.88 0.88 0.95 FALSE INCHIKEY:VZIXFIDCMSFCMA-VIFPVBQESA-N C 13H 16N 2O 7 312.1 2.26 Cluster of Asn Thr Thr 0.806 0.69 0.87 0.84 FALSE INCHIKEY:UXHYOWXTJLBEPG-GSSVUCPTSA-N C 12H 22N 4O 7 334.1 15.28 Asn Thr Thr 0.806 0.69 0.87 0.84 FALSE INCHIKEY:UXHYOWXTJLBEPG-GSSVUCPTSA-N C 12H 22N 4O 7 334.1 15.28 Pro Phe Ala 0.776 0.99 0.93 0.52 FALSE INCHIKEY:ZUZINZIJHJFJRN-UBHSHLNASA-N C 17H 23N 3O 4 333.2 15.28 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT1 0.713 0.99 0.96 0.47 0.84 FALSE CASNO:129488-50-2 C 17H 18N 2O 3 298.1 15.28 PE(19:1(9Z)/0:0) 0.805 0.97 0.96 0.75 0.79 FALSE INCHIKEY:QXOXODCLNBXHKD-ZXEGGCGDSA-N C 24H 48NO 7P 493.3 24.05 o-Tyrosine_RT2 0.805 1 0.99 0.72 0.88 FALSE HMDB:HMDB06050 C 9H 11NO 3 181.1 12.63 PE(15:0/0:0)_RT2 0.804 0.98 0.96 0.74 0.61 FALSE INCHIKEY:FGHPDPYCRTXYNZ-LJQANCHMSA-N C 20H 42NO 7P 439.3 20.69 Leukotriene E4 methyl ester 0.804 0.84 0.9 0.44 FALSE INCHIKEY:FIXJQRIEAIDXEN-BDKJJGTQSA-N C 24H 39NO 5S 453.3 17.64 Prosulfocarb_RT1 0.804 0.74 0.91 0.86 0.83 FALSE CASNO:52888-80-9 C 14H 21NOS 251.1 10.71 Dolasetron 0.804 0.98 0.91 0.78 0.33 FALSE CASNO:115956-12-2 C 19H 20N 2O 3 324.1 13.11 N-(4-Piperidinyl)cyclohexanecarboxamide 0.804 1 0.88 0.79 0.87 FALSE CASNO:78555-36-9 C 12H 22N 2O 210.2 22.48 Trp Gln Ala 0.802 0.81 0.87 0.86 0.95 FALSE INCHIKEY:CZSMNLQMRWPGQF-XEGUGMAKSA-N C 19H 25N 5O 5 403.2 9.04 N-(Cyclopropylmethyl)-1-(5-fluoropentyl)-1H-indole-3-carboxamide 0.802 0.62 0.76 0.99 0.94 FALSE INCHIKEY:ZBWTXQPFLUBXFN-UHFFFAOYSA-N C 18H 23FN 2O 302.2 11.65 3'-Sialyllactose 0.801 0.94 0.92 0.78 0.9 FALSE CASNO:35890-38-1 C 23H 39NO 19 633.2 2.79 Cluster of N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide 0.801 0.61 0.84 0.74 0.96 FALSE CASNO:1445583-48-1 C 20H 29N 3O 2 343.2 11.44 N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide 0.801 0.61 0.84 0.74 0.96 FALSE CASNO:1445583-48-1 C 20H 29N 3O 2 343.2 11.44 2-Hydroxy-4-(octyloxyl)benzophenone 0.758 0.56 0.78 0.87 0.96 FALSE CASNO:1843-05-6 C 21H 26O 3 326.2 11.44 Hydroquinine 0.736 0.58 0.8 0.58 0.96 FALSE CASNO:522-66-7 C 20H 26N 2O 2 326.2 11.44 DL-.beta.-Homoleucine 0.801 0.99 0.84 0.43 FALSE CASNO:3653-34-7 C 7H 15NO 2 145.1 12.51 Isoamyl cinnamate 0.799 1 1 0.66 FALSE HMDB:HMDB37704 C 14H 18O 2 218.1 13.99 Nicotine glucuronide_RT2 0.799 1 1 0.94 FALSE HMDB:HMDB01272 C 16H 22N 2O 6 338.1 13.51 Cluster of Spermine dialdehyde 0.799 1 1 0.91 FALSE HMDB:HMDB13076 C 10H 20N 2O 2 200.2 11.2 Spermine dialdehyde 0.799 1 1 0.91 FALSE HMDB:HMDB13076 C 10H 20N 2O 2 200.2 11.2 4'-hydroxymephenytoin 0.79 1 0.97 0.84 FALSE HMDB:HMDB60968 C 12H 14N 2O 3 234.1 11.2 2-Amino-N-(2-furylmethyl)benzamide 0.734 1 0.97 0.32 0.91 FALSE CASNO:117507-63-8 C 12H 12N 2O 2 216.1 11.2 Cluster of Thymine_RT2 0.799 1 0.59 0.97 0.88 FALSE CASNO:65-71-4 C 5H 6N 2O 2 126 9.09 Thymine_RT2 0.799 1 0.59 0.97 0.88 FALSE CASNO:65-71-4 C 5H 6N 2O 2 126 9.09 5-(3,4-Dichloroanilino)-5-oxopentanoic acid 0.782 0.77 0.76 0.88 FALSE CASNO:157101-38-7 C 11H 11Cl 2NO 3 275 9.1 N-stearoyl serine 0.799 0.99 1 0.9 FALSE INCHIKEY:CLHUCXCVFSEJRR-IBGZPJMESA-N C 21H 41NO 4 371.3 16.74 L-Histidinol_RT2 0.798 1 0.93 0.74 0.39 FALSE CASNO:4836-52-6 C 6H 11N 3O 141.1 31.48 Cluster of Semilepidinoside A_RT3 0.798 0.99 1 0.67 FALSE HMDB:HMDB33107 C 16H 20N 2O 6 336.1 13.92 Semilepidinoside A_RT3 0.798 0.99 1 0.67 FALSE HMDB:HMDB33107 C 16H 20N 2O 6 336.1 13.92 Tryptophyl-Hydroxyproline_RT4 0.798 0.99 1 0.85 FALSE HMDB:HMDB29084 C 16H 19N 3O 4 317.1 14.39 3,4-Bis(benzyloxy)benzaldehyde_RT2 0.796 0.68 0.95 0.63 0.87 FALSE CASNO:5447-02-9 C 21H 18O 3 318.1 14.04 Asp Asn Ala_RT2 0.763 0.69 0.85 0.54 0.89 FALSE INCHIKEY:YNQIDCRRTWGHJD-ZLUOBGJFSA-N C 11H 18N 4O 7 318.1 13.88 Gln Asp Gly 0.759 0.69 0.92 0.46 0.89 FALSE INCHIKEY:WQWMZOIPXWSZNE-WDSKDSINSA-N C 11H 18N 4O 7 318.1 13.8 Citrusinine I_RT3 0.723 0.99 0.71 FALSE HMDB:HMDB30374 C 16H 15NO 5 301.1 13.51 Caffeine 0.797 1 0.71 0.89 0.96 FALSE CASNO:58-08-2 C 8H 10N 4O 2 194.1 8.6 N-arachidonoyl D-serine 0.797 0.99 1 0.78 FALSE INCHIKEY:FQUVPTVNRMUOPO-PHFBTNDKSA-N C 23H 37NO 4 391.3 16.19 1,4-Dimethoxybenzene_RT4 0.797 1 0.99 0.93 FALSE HMDB:HMDB29671 C 8H 10O 2 138.1 16.24 Cer(d15:2(4E,6E)/20:0(2OH))_RT1 0.797 0.99 0.99 0.16 FALSE INCHIKEY:KFKYRFWJZNSCGH-FGLDYOEPSA-N C 35H 67NO 4 565.5 29.56 Leucyl-Proline_RT2 0.797 1 0.99 0.79 FALSE HMDB:HMDB28937 C 11H 20N 2O 3 228.1 12.67 3alpha,12alpha-Dihydroxy-5beta-chol-8-en-24-oic Acid_RT7 0.797 0.99 1 0.86 FALSE INCHIKEY:HXPKCTFDRSEFID-UMNDTTGPSA-N C 24H 38O 4 390.3 20.62 Leu-Leu-OH 0.797 0.99 0.99 0.8 FALSE INCHIKEY:MYHKGDXMTXJXJJ-ZDUSSCGKSA-N C 17H 24N 2O 6 352.2 14.33 3-Hydroxy-cis-5-tetradecenoylcarnitine_RT3 0.797 1 0.99 0.81 FALSE HMDB:HMDB13330 C 21H 39NO 5 385.3 15.55 5,6-DiHETrE-EA_RT2 0.797 0.99 1 0.45 FALSE INCHIKEY:BQQNTPYZRYHULM-QNEBEIHSSA-N C 22H 39NO 4 381.3 20.67 C16 Sphinganine_RT3 0.797 1 0.99 0.39 FALSE INCHIKEY:ZKLREJQHRKUJHD-JKSUJKDBSA-N C 16H 35NO 2 273.3 27.07 Cer(t18:0/16:0)_RT2 0.796 0.98 1 0.02 FALSE INCHIKEY:IVBULNXGVIHEKN-MVIDNBQJSA-N C 34H 69NO 4 555.5 30.72 3-Hydroxy-3-(trifluoromethyl)-2-piperazinone 0.796 0.64 0.83 0.92 0.94 FALSE CASNO:89972-18-9 C 5H 7F 3N 2O 2 184 10.34 Cluster of 3-Oxo-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 0.796 1 0.99 0.95 FALSE INCHIKEY:WWKFKTTWNZBSEM-VWSJZJABSA-N C 24H 34O 3 370.3 14.85 3-Oxo-5beta-chola-7,9(11)-dien-24-oic Acid_RT2 0.796 1 0.99 0.95 FALSE INCHIKEY:WWKFKTTWNZBSEM-VWSJZJABSA-N C 24H 34O 3 370.3 14.85 Scilliroside_RT3 0.786 0.99 0.96 0.88 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 14.86 Methyl arachidonyl fluorophosphonate 0.767 0.51 0.85 0.95 FALSE CASNO:188404-10-6 C 21H 36FO 2P 370.2 14.86 Irinotecan_RT1 0.754 0.96 0.92 0.43 0.88 FALSE CASNO:97682-44-5 C 33H 38N 4O 6 586.3 14.87 Flavidulol B 0.717 0.97 0.84 FALSE HMDB:HMDB39151 C 17H 22O 2 258.2 14.87 Undecanoylcarnitine_RT4 0.796 0.99 1 0.95 FALSE HMDB:HMDB13321 C 18H 35NO 4 329.3 19.01 Cluster of 2-Oxomelatonin 0.796 1 0.99 0.9 FALSE HMDB:HMDB60721 C 13H 16N 2O 3 248.1 10.26 2-Oxomelatonin 0.796 1 0.99 0.9 FALSE HMDB:HMDB60721 C 13H 16N 2O 3 248.1 10.26 6-Hydroxymelatonin 0.763 1 0.99 0.4 0.9 FALSE CASNO:2208-41-5 C 13H 16N 2O 3 248.1 10.33 Cer(d15:2(4E,6E)/20:0(2OH))_RT2 0.796 1 0.99 0 FALSE INCHIKEY:KFKYRFWJZNSCGH-FGLDYOEPSA-N C 35H 67NO 4 565.5 31.97 9-Decenoylcarnitine 0.796 0.99 0.99 0.86 FALSE HMDB:HMDB13205 C 17H 31NO 4 313.2 13.91 Dehydroxyzyleuton 0.795 1 0.99 0.69 FALSE HMDB:HMDB13970 C 11H 12N 2OS 220.1 16.19 N,N-dimethyl-Safingol 0.795 0.99 0.99 0.5 FALSE INCHIKEY:BYBHBTCYJMUUDZ-PMACEKPBSA-N C 20H 43NO 2 329.3 17.84 Di(2-nonyl) phthalate_RT2 0.795 0.98 0.83 0.61 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 13.66 Undecanoylcarnitine_RT2 0.795 0.99 0.99 0.89 FALSE HMDB:HMDB13321 C 18H 35NO 4 329.3 16.12 5,6-Dihydrouridine 0.795 0.99 0.99 0.82 FALSE HMDB:HMDB00497 C 9H 14N 2O 6 246.1 1.84 2,6 Dimethylheptanoyl carnitine_RT1 0.795 0.99 0.99 0.76 FALSE HMDB:HMDB06320 C 16H 31NO 4 301.2 13.52 PE(P-16:0/0:0) 0.795 0.98 0.99 0.9 FALSE INCHIKEY:QYTPGOPLNFESQC-NUTQULCTSA-N C 21H 44NO 6P 437.3 22.69 eurysterol A sulfonic acid 0.795 0.98 1 0.75 FALSE INCHIKEY:MWTQCWZOXMULHF-QZSJCTLHSA-N C 27H 46O 7S 514.3 18.96 24-ketocholestanol_RT4 0.795 1 0.98 0.01 FALSE INCHIKEY:FXFASFPKXQZSRE-ATCMKXLTSA-N C 27H 46O 2 402.3 29.54 N-oleoyl glutamic acid_RT2 0.794 0.98 0.99 0.91 FALSE INCHIKEY:UUFVSGRELDGPGL-QJRAZLAKSA-N C 23H 41NO 5 411.3 16.06 (5Z)-13-carboxytridec-5-enoylcarnitine_RT1 0.794 0.99 0.99 0.9 FALSE INCHIKEY:HXMYXBDOFWDFBU-CLFYSBASSA-N C 21H 37NO 6 399.3 13.08 N-Acetylmuramoyl-Ala 0.794 0.99 0.99 0.89 FALSE HMDB:HMDB60494 C 14H 24N 2O 9 364.1 10.77 (3aS,3bS,4R,4aR,6S,7S,7aR,8R,8aR,9aS)-4,8,9a-Tris(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxotetradecahydro-1H-cyclopenta[a]-s-indacen-7-yl benzoate 0.794 1 0.98 0.03 FALSE CASNO:210046-65-4 C 33H 42O 10 598.3 23.77 N-palmitoyl valine_RT2 0.794 1 0.98 0.02 FALSE INCHIKEY:OGLNTVZUARMGNY-FQEVSTJZSA-N C 21H 41NO 3 355.3 27.95 Neurotensin 11-13 0.794 0.99 0.99 0.79 FALSE HMDB:HMDB13024 C 21H 33N 3O 5 407.2 14.99 Oridonin 0.794 0.73 0.81 0.9 0.73 FALSE CASNO:28957-04-2 C 20H 28O 6 364.2 7.41 6-Keto-decanoylcarnitine_RT3 0.794 0.99 0.98 0.74 FALSE HMDB:HMDB13202 C 17H 31NO 5 329.2 14.03 Cholic acid glucuronide 0.794 0.96 1 0.56 FALSE HMDB:HMDB02577 C 30H 48O 11 584.3 15.72 Hexacosanedioic acid_RT4 0.794 0.98 0.99 0.77 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 38.9 Scilliroside_RT5 0.794 1 0.98 0.86 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 23.95 3-Oxocholic acid_RT9 0.794 0.98 0.99 0.7 FALSE CASNO:2304-89-4 C 24H 38O 5 406.3 17.67 PC(O-12:0/2:0)_RT2 0.794 0.98 0.99 0.66 FALSE INCHIKEY:WNCMKZYTLBIUSK-JOCHJYFZSA-N C 22H 46NO 7P 467.3 22.35 Propylene glycol mono- and diesters of fats and fatty acids_RT2 0.793 0.99 0.99 0.01 FALSE HMDB:HMDB32494 C 32H 62O 4 510.5 28.68 Pubescenol_RT1 0.793 0.98 0.99 0.78 FALSE INCHIKEY:MTGQAODUFPLLOP-IAXITCCYSA-N C 32H 40O 10 584.3 15.21 Methyl-[10]-shogaol 0.793 1 0.98 0.59 FALSE HMDB:HMDB31465 C 22H 34O 3 346.3 23.47 12alpha-Hydroxy-3,6-dioxo-5beta-cholan-24-oic Acid_RT1 0.793 0.99 0.99 0.62 FALSE INCHIKEY:QGYRJUPJNVRJRI-ZQJMWJCBSA-N C 24H 36O 5 404.3 14.47 1-Methyltetrahydro-2(1H)-pyrimidinethione 0.793 0.99 0.86 0.77 0.97 FALSE CASNO:24421-05-4 C 5H 10N 2S 130.1 8.49 3alpha,12beta-Dihydroxy-5beta-chola-7,9(11)-dien-24-oic Acid_RT1 0.793 0.99 0.99 0.4 FALSE INCHIKEY:MHMJDFLOHGJHIJ-JWBKYCAUSA-N C 24H 36O 4 388.3 13.91 Chenodeoxycholic acid 3-sulfate_RT1 0.793 0.97 0.99 0.72 FALSE HMDB:HMDB02586 C 24H 40O 7S 472.2 25.52 (22E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-chol-22-en-24-oic Acid_RT7 0.793 0.98 0.99 0.98 FALSE INCHIKEY:HPSPHNNWIOQCEQ-IELAMUEASA-N C 24H 38O 5 406.3 16.71 5,8,11,14-Docosatetraynoic acid 0.793 1 0.98 0.41 FALSE INCHIKEY:GVGOPWDYQYWCIZ-UHFFFAOYSA-N C 22H 28O 2 324.2 19.16 (25S)-3alpha,7alpha,12alpha,24S-tetrahydroxy-5beta-cholestan-26-oic acid_RT1 0.792 0.98 0.99 0.64 FALSE INCHIKEY:FAYYTQMQTAKHRM-YOGJZDTOSA-N C 27H 46O 6 466.3 15.55 Cluster of Leu Arg Pro Thr Leu 0.792 0.6 0.88 0.7 FALSE INCHIKEY:DCCXROCZGKHZTK-CEGNMAFCSA-N C 27H 50N 8O 7 598.4 21.13 Leu Arg Pro Thr Leu 0.792 0.6 0.88 0.7 FALSE INCHIKEY:DCCXROCZGKHZTK-CEGNMAFCSA-N C 27H 50N 8O 7 598.4 21.13 Kurilensoside G 0.783 0.96 0.97 0.35 FALSE INCHIKEY:BAPIUISJCSENCQ-IMMOWDRRSA-N C 32H 54O 10 598.4 21.13 Toxin FS2_RT1 0.724 1 0.7 FALSE HMDB:HMDB37063 C 15H 24O 3 252.2 21.13 PC(P-15:0/0:0)_RT2 0.792 0.97 0.99 0.81 FALSE INCHIKEY:CORCYSWIDKFRAW-HIVNOOBXSA-N C 23H 48NO 6P 465.3 25.64 dodecanamide 0.792 1 0.98 0.89 FALSE INCHIKEY:ILRSCQWREDREME-UHFFFAOYSA-N C 12H 25NO 199.2 11.56 Beta-Citryl-L-glutamic acid 0.792 0.99 0.98 0.37 FALSE HMDB:HMDB13220 C 11H 15NO 10 321.1 3.58 Leucyl-Hydroxyproline 0.792 0.99 0.98 0.92 FALSE HMDB:HMDB28930 C 11H 20N 2O 4 244.1 10.55 2-amino-octadecanoic acid_RT4 0.792 0.99 0.98 0.93 FALSE INCHIKEY:XRKBQVGBWJWJJJ-UHFFFAOYSA-N C 18H 37NO 2 299.3 19.56 12-amino-dodecanoic acid_RT2 0.792 1 0.98 0.97 FALSE INCHIKEY:PBLZLIFKVPJDCO-UHFFFAOYSA-N C 12H 25NO 2 215.2 20 Scilliroside_RT4 0.792 0.99 0.98 0.96 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 15.19 (2E,4Z)-decadienoylcarnitine_RT1 0.792 0.99 0.98 0.89 FALSE INCHIKEY:URTBCBICNCMCPB-XAZJVICWSA-N C 17H 29NO 4 311.2 11.67 Lauroyl-EA_RT1 0.792 1 0.98 0.91 FALSE INCHIKEY:QZXSMBBFBXPQHI-UHFFFAOYSA-N C 14H 29NO 2 243.2 20.38 N1,N10-Dicoumaroylspermidine 0.791 0.99 0.98 0.46 FALSE HMDB:HMDB33469 C 25H 31N 3O 4 437.2 17.09 2-Amino-4,6-dihydroxypyrimidine_RT2 0.791 0.69 0.74 0.95 0.99 FALSE CASNO:56-09-7 C 4H 5N 3O 2 127 34.98 Propylene glycol mono- and diesters of fats and fatty acids_RT4 0.791 1 0.98 0 FALSE INCHIKEY:CCXUFFTYEJRDBY-UHFFFAOYSA-N C 32H 62O 4 510.5 30.49 C16 Sphinganine_RT1 0.791 1 0.98 0.86 FALSE INCHIKEY:ZKLREJQHRKUJHD-JKSUJKDBSA-N C 16H 35NO 2 273.3 15.2 N-stearoyl glutamine 0.791 0.98 0.98 0.78 FALSE INCHIKEY:TUFYLPJQXJGHQO-FQEVSTJZSA-N C 23H 44N 2O 4 412.3 16.5 gamma-Glutaminyl-4-hydroxybenzene 0.791 1 0.98 0.79 FALSE HMDB:HMDB29451 C 11H 14N 2O 4 238.1 5.23 Rimexolone_RT4 0.791 0.98 0.98 0.9 FALSE HMDB:HMDB15033 C 24H 34O 3 370.3 15.96 5,6-DiHETrE-EA_RT1 0.791 0.99 0.98 0.81 FALSE INCHIKEY:BQQNTPYZRYHULM-QNEBEIHSSA-N C 22H 39NO 4 381.3 15.66 2-Hydroxymyristoylcarnitine_RT1 0.791 0.99 0.98 0.89 FALSE HMDB:HMDB13166 C 21H 41NO 5 387.3 14.75 Arformoterol 0.791 1 0.97 0.87 FALSE HMDB:HMDB15399 C 19H 24N 2O 4 344.2 11.98 Undecanoylcarnitine_RT1 0.791 0.99 0.98 0.76 FALSE HMDB:HMDB13321 C 18H 35NO 4 329.3 14.78 Clausarinol 0.79 0.99 0.98 0.88 FALSE HMDB:HMDB41407 C 24H 30O 6 414.2 19.7 Kurilensoside F_RT1 0.79 0.95 0.99 0.9 FALSE INCHIKEY:SFKLBZDYZMNXCK-OHVRGURYSA-N C 33H 58O 11 630.4 17.52 Nonanoylcarnitine_RT2 0.79 0.99 0.97 0.9 FALSE HMDB:HMDB13288 C 16H 31NO 4 301.2 17.23 Cholestane-3,7,12,25-tetrol-3-glucuronide_RT2 0.79 0.95 0.99 0.94 FALSE HMDB:HMDB10355 C 33H 56O 10 612.4 18.61 Cluster of Semilepidinoside A_RT1 0.79 0.99 0.97 0.91 FALSE HMDB:HMDB33107 C 16H 20N 2O 6 336.1 13.13 Semilepidinoside A_RT1 0.79 0.99 0.97 0.91 FALSE HMDB:HMDB33107 C 16H 20N 2O 6 336.1 13.13 Glu Asn Gly_RT1 0.756 0.7 0.85 0.52 0.91 FALSE INCHIKEY:CKRUHITYRFNUKW-WDSKDSINSA-N C 11H 18N 4O 7 318.1 13.13 Citpressine I_RT2 0.724 1 0.71 FALSE HMDB:HMDB29323 C 16H 15NO 5 301.1 13.14 2-Amino-4-methylpentanoic acid_RT4 0.79 0.99 0.98 0.19 FALSE INCHIKEY:ROHFNLRQFUQHCH-UHFFFAOYSA-N C 6H 13NO 2 131.1 6.27 L-Furosine_RT2 0.79 1 0.97 0.36 FALSE HMDB:HMDB29390 C 12H 18N 2O 4 254.1 11.84 7-Methyloctyl (Z)-4-decenoate_RT1 0.79 1 0.97 0.58 FALSE INCHIKEY:QQVJZGWWRQZVQB-HJWRWDBZSA-N C 19H 36O 2 296.3 26.1 Amphibine H_RT3 0.79 0.95 0.99 0.86 FALSE HMDB:HMDB29333 C 33H 43N 5O 6 605.3 23.73 Notoginsenoside R10 0.79 0.97 0.99 0.87 FALSE HMDB:HMDB39051 C 30H 50O 9 554.3 17.09 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 0.79 1 0.97 0.8 FALSE HMDB:HMDB11648 C 11H 16N 2O 5 256.1 6.62 N-oleoyl glutamic acid_RT1 0.79 0.99 0.97 0.56 FALSE INCHIKEY:UUFVSGRELDGPGL-QJRAZLAKSA-N C 23H 41NO 5 411.3 15.57 Fucosyllactose_RT1 0.79 0.96 0.99 0.94 FALSE HMDB:HMDB06620 C 18H 32O 15 488.2 2.05 Tetracosahexaenoic acid, n-3_RT4 0.789 1 0.97 0.68 FALSE HMDB:HMDB60117 C 24H 36O 2 356.3 20.11 N-[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]-Glycine_RT2 0.789 0.97 0.99 0.84 FALSE HMDB:HMDB02644 C 26H 43NO 9S 545.3 22.82 Dihomocholic acid_RT5 0.789 0.98 0.98 0.89 FALSE INCHIKEY:MLGBVVWQFBWIGT-HZAMXZRMSA-N C 26H 44O 5 436.3 16.31 Typhasterol_RT2 0.789 0.98 0.98 0.78 FALSE INCHIKEY:SBSXXCCMIWEPEE-SELDZKRUSA-N C 28H 48O 4 448.4 25.92 Cluster of 5beta-Dermophol_RT1 0.789 0.98 0.98 0.79 FALSE INCHIKEY:HPLSPEXKVCTFLL-JGSYMWHOSA-N C 27H 48O 6 468.3 16.08 5beta-Dermophol_RT1 0.789 0.98 0.98 0.79 FALSE INCHIKEY:HPLSPEXKVCTFLL-JGSYMWHOSA-N C 27H 48O 6 468.3 16.08 N-oleoyl tryptophan 0.717 0.5 1 0.66 FALSE INCHIKEY:XAKJNQLDKZLAKM-ZDQMOETHSA-N C 29H 44N 2O 3 468.3 16.06 Cer(d20:0/16:0) 0.789 0.98 0.98 0 FALSE INCHIKEY:RFPFMLYRFUPWOS-OIDHKYIRSA-N C 36H 73NO 3 567.6 29.63 (9Z)-3-hydroxydodecenoylcarnitine_RT2 0.789 1 0.97 0.77 FALSE INCHIKEY:PKPXVGIKUXUYEF-SREVYHEPSA-N C 19H 35NO 5 357.3 14.36 N-palmitoyl histidine 0.789 0.98 0.98 0.7 FALSE INCHIKEY:XHUZOURAPKCNRA-FQEVSTJZSA-N C 22H 39N 3O 3 393.3 17.54 Cluster of 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid_RT6 0.789 0.98 0.98 0.98 FALSE INCHIKEY:ZDXZWIJQXLMLBZ-ZGHMVHKCSA-N C 24H 36O 5 404.3 16.96 2beta,3beta-Dihydroxy-6-oxo-5alpha-chol-7-en-24-oic Acid_RT6 0.789 0.98 0.98 0.98 FALSE INCHIKEY:ZDXZWIJQXLMLBZ-ZGHMVHKCSA-N C 24H 36O 5 404.3 16.96 9,11-Dideoxy-9.alpha.,11.alpha.-methanoepoxyprosta-5Z,13E-dien-1-oic acid, methyl ester_RT3 0.781 0.98 1 0.45 0.98 FALSE INCHIKEY:STIYTIWKJAUJKK-JPTJZZESSA-N C 24H 39NO 5 421.3 16.91 2-methoxy-5Z-hexadecenoic acid 0.789 0.99 0.97 0.68 FALSE INCHIKEY:IZQFBIOUXQEERU-SEYXRHQNSA-N C 17H 32O 3 284.2 24.26 3-hydroxydodecanoylcarnitine_RT2 0.789 1 0.97 0.88 FALSE INCHIKEY:ULWDPUHFMOBGFJ-UHFFFAOYSA-N C 19H 37NO 5 359.3 15.03 Scilliroside_RT2 0.789 0.98 0.98 0.41 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 13.65 BM 567 0.789 0.98 0.97 0.39 FALSE CASNO:284464-77-3 C 18H 28N 4O 5S 412.2 16.84 Cluster of Asp Gln Gly 0.789 0.69 0.82 0.6 FALSE INCHIKEY:VHQOCWWKXIOAQI-WDSKDSINSA-N C 11H 18N 4O 7 318.1 13.56 Asp Gln Gly 0.789 0.69 0.82 0.6 FALSE INCHIKEY:VHQOCWWKXIOAQI-WDSKDSINSA-N C 11H 18N 4O 7 318.1 13.56 Tyr Pro Gly 0.777 1 0.93 0.6 FALSE INCHIKEY:SZEIFUXUTBBQFQ-STQMWFEESA-N C 16H 21N 3O 5 335.1 14.22 Dibutyl disulfide_RT3 0.789 0.94 1 0.69 FALSE HMDB:HMDB29569 C 8H 18S 2 178.1 39.37 D-Urobilinogen_RT4 0.789 0.95 0.99 0.92 FALSE HMDB:HMDB04158 C 33H 42N 4O 6 590.3 23.75 Hexapropylene glycol 0.789 1 1 0.67 0.84 FALSE CASNO:52794-80-6 C 18H 38O 7 366.3 15.32 7-Ketodeoxycholic acid_RT4 0.789 0.98 0.95 0.71 0.98 FALSE HMDB:HMDB00391 C 24H 38O 5 406.3 15.66 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid 0.788 0.98 0.97 0.65 FALSE INCHIKEY:QOSXDERODNPQLN-WAYHEFBISA-N C 26H 42O 5 434.3 16.02 Urothion 0.788 1 0.97 0.93 FALSE HMDB:HMDB02377 C 11H 11N 5O 3S 2 325 10.7 (9Z)-3-hydroxydodecenoylcarnitine_RT1 0.788 1 0.96 0.92 FALSE INCHIKEY:PKPXVGIKUXUYEF-SREVYHEPSA-N C 19H 35NO 5 357.3 13.96 Hydroxypropionylcarnitine 0.788 0.99 0.97 0.95 FALSE HMDB:HMDB13125 C 10H 19NO 5 233.1 11.95 Benzothiazole_RT2 0.788 1 0.97 0.01 FALSE HMDB:HMDB32930 C 7H 5NS 135 34.47 Kurilensoside H 0.788 0.95 0.99 0.64 FALSE INCHIKEY:SOVMHZODGWLPJC-MTTQTYBGSA-N C 32H 54O 11 614.4 16.06 3-hydroxyoctadecanoylcarnitine_RT1 0.788 0.98 0.97 0.49 FALSE INCHIKEY:PWZJXSPDNGIODC-UHFFFAOYSA-N C 25H 49NO 5 443.4 16.35 4,8 Dimethylnonanoyl carnitine_RT5 0.788 0.99 0.97 0.91 FALSE HMDB:HMDB06202 C 18H 35NO 4 329.3 23.79 Anandamide (18:2, n-6) 0.788 0.96 0.83 0.79 0.94 FALSE INCHIKEY:KQXDGUVSAAQARU-HZJYTTRNSA-N C 20H 37NO 2 323.3 24.93 O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine 0.787 0.98 0.97 0.34 FALSE INCHIKEY:CYPBWZKNUDFJJE-PLNGDYQASA-N C 25H 45NO 6 455.3 16.23 4-Hydroxyproline galactoside_RT1 0.787 1 0.96 0.39 FALSE HMDB:HMDB29354 C 11H 19NO 8 293.1 6.13 N-palmitoyl threonine_RT1 0.787 1 0.96 0.92 FALSE INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N C 20H 39NO 4 357.3 15.96 3-hydroxytetradecanoylcarnitine_RT2 0.787 0.99 0.97 0.74 FALSE INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N C 21H 41NO 5 387.3 15.66 3-Oxocholic acid_RT10 0.787 0.99 0.97 0.82 FALSE CASNO:2304-89-4 C 24H 38O 5 406.3 19.71 Semilepidinoside B 0.787 0.99 0.96 0.29 FALSE HMDB:HMDB33108 C 17H 22N 2O 7 366.1 6.63 N-palmitoyl serine_RT3 0.787 1 0.96 0.37 FALSE INCHIKEY:BFVRFWIQTACAPT-KRWDZBQOSA-N C 19H 37NO 4 343.3 25.39 9R-HODE_RT1 0.787 1 0.96 0.69 0.52 FALSE INCHIKEY:NPDSHTNEKLQQIJ-WXUVIADPSA-N C 18H 32O 3 296.2 22.58 Pipercitine 0.787 0.99 0.96 0.82 FALSE HMDB:HMDB39937 C 23H 43NO 349.3 17.79 LysoPE(0:0/20:4(8Z,11Z,14Z,17Z)) 0.787 0.94 0.99 0.83 FALSE HMDB:HMDB11488 C 25H 44NO 7P 501.3 15.9 6-amino-5[N-methylformylamino]-1-methyluracil 0.787 1 0.96 0.81 FALSE HMDB:HMDB59771 C 7H 10N 4O 3 198.1 9.89 LTA4_RT3 0.787 0.99 0.96 0.82 FALSE INCHIKEY:UFPQIRYSPUYQHK-WAQVJNLQSA-N C 20H 30O 3 318.2 19.71 2-Hydroxylauroylcarnitine_RT1 0.786 0.99 0.96 0.67 FALSE HMDB:HMDB13164 C 19H 37NO 5 359.3 14.53 (11Z)-eicoseneoylcarnitine 0.786 0.98 0.97 0.72 FALSE INCHIKEY:PVOQPLSKYNZHOT-SEYXRHQNSA-N C 27H 51NO 4 453.4 19.5 N-{5-[(Butylamino)sulfonyl]-2-methoxyphenyl}acetamide_RT1 0.786 0.99 0.96 0.7 FALSE CASNO:68540-79-4 C 13H 20N 2O 4S 300.1 9.82 D-Urobilin_RT4 0.786 0.95 0.98 0.58 FALSE HMDB:HMDB04161 C 33H 40N 4O 6 588.3 24.28 Gly Tyr Leu 0.786 0.99 0.94 0.7 0.93 FALSE INCHIKEY:RIYIFUFFFBIOEU-KBPBESRZSA-N C 17H 25N 3O 5 351.2 11.87 Glycochenodeoxycholic acid 3-glucuronide 0.786 0.99 0.96 0.92 FALSE INCHIKEY:ABFZMYIIUREPLL-ASWJIRIHSA-N C 32H 51NO 11 625.3 15.28 N-palmitoyl serine_RT2 0.786 0.99 0.96 0.86 FALSE INCHIKEY:BFVRFWIQTACAPT-KRWDZBQOSA-N C 19H 37NO 4 343.3 25.03 GalNAc.beta.1-4[Fuc.alpha.1-3]GlcNAc.beta.-Sp 0.786 0.94 0.99 0.31 FALSE INCHIKEY:ZGADAQSYCHGTMX-MKZPGMNCSA-N C 24H 41N 5O 15 639.3 1.82 7-Sulfocholic acid_RT2 0.786 0.98 0.96 0.52 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 18.5 Cholestane-3,7,12,25-tetrol-3-glucuronide_RT3 0.785 0.96 0.98 0.84 FALSE INCHIKEY:FHOADKVSESICIH-MXSWZLSHSA-N C 33H 56O 10 612.4 18.5 N2-Maltulosylarginine 0.785 0.96 0.97 0.94 FALSE HMDB:HMDB41542 C 18H 34N 4O 12 498.2 1.82 Dianix EFB 0.785 0.75 0.73 0.92 0.75 FALSE CASNO:17418-58-5 C 20H 13NO 4 331.1 2.46 Enigmol_RT2 0.785 0.99 0.96 0.9 FALSE INCHIKEY:CILLLUONWCSDCK-BZSNNMDCSA-N C 18H 39NO 2 301.3 17.42 N-Succinyl-L,L-2,6-diaminopimelate_RT4 0.785 0.99 0.96 0.84 FALSE HMDB:HMDB12267 C 11H 18N 2O 7 290.1 5.38 (2E,4Z)-decadienoylcarnitine_RT3 0.785 0.99 0.96 0.02 FALSE INCHIKEY:URTBCBICNCMCPB-XAZJVICWSA-N C 17H 29NO 4 311.2 19.81 Sarmentosin 0.785 1 0.96 0.48 FALSE HMDB:HMDB30697 C 11H 17NO 7 275.1 9.2 N-Hexadecanoylpyrrolidine_RT1 0.784 1 0.95 0 FALSE HMDB:HMDB32740 C 20H 39NO 309.3 28.37 Ethyl cellulose 0.784 0.98 0.96 0.75 FALSE HMDB:HMDB33370 C 20H 38O 11 454.2 11.8 Di(2,6-dimethyl-4-heptyl) phthalate_RT1 0.784 0.98 0.74 0.83 0.19 FALSE CASNO:103048-19-7 C 26H 42O 4 418.3 5.59 Megestrol acetate 0.784 0.64 0.85 FALSE CASNO:595-33-5 C 24H 32O 4 384.2 12.2 9E-Octadecen-12-ynoic acid_RT3 0.784 1 0.95 0.85 FALSE INCHIKEY:SAOSKFBYQJLQOS-MDZDMXLPSA-N C 18H 30O 2 278.2 24.05 N-Butyl-1H-1,3-benzodiazol-2-amine_RT1 0.784 1 0.58 0.93 0.84 FALSE CASNO:51314-51-3 C 11H 15N 3 189.1 18.3 3alpha,7alpha,12beta-Trihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT1 0.784 0.98 0.96 0.91 FALSE INCHIKEY:NFUGHCZEBXGBJM-MFPCWVPUSA-N C 24H 38O 6 422.3 14.55 IC202C 0.784 0.91 1 0.67 FALSE INCHIKEY:RPHCJSPQKSVBSH-UHFFFAOYSA-N C 23H 44N 6O 7 516.3 11.81 Cervonoyl ethanolamide_RT6 0.784 0.98 0.96 0.77 FALSE HMDB:HMDB13627 C 24H 36O 3 372.3 18.87 5b-Cyprinol sulfate_RT3 0.783 0.97 0.96 0.73 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 22.44 Coprocholic acid 0.783 0.98 0.87 0.75 0.61 FALSE HMDB:HMDB00601 C 27H 46O 5 450.3 16.91 4-Pyridoxolactone_RT1 0.783 1 0.95 0.14 FALSE HMDB:HMDB03454 C 8H 7NO 3 165 18.63 N-(2-Hydroxyethyl)-morpholine N-oxide_RT3 0.783 1 0.95 0.92 FALSE HMDB:HMDB61157 C 6H 13NO 3 147.1 2.63 3-hydroxypalmitoleoylcarnitine_RT1 0.783 0.98 0.96 0.69 FALSE INCHIKEY:XIOFWXBRLXTMQD-KHPPLWFESA-N C 23H 43NO 5 413.3 16.2 Glycerol triundecanoate_RT1 0.783 0.96 0.97 0.59 FALSE HMDB:HMDB31089 C 36H 68O 6 596.5 23.36 Teasterone_RT1 0.783 0.98 0.96 0.83 FALSE INCHIKEY:SBSXXCCMIWEPEE-GZKYLSGOSA-N C 28H 48O 4 448.4 21.42 D-Urobilin_RT2 0.783 0.96 0.97 0.66 FALSE HMDB:HMDB04161 C 33H 40N 4O 6 588.3 23.27 Sativic acid 0.783 1 0.95 0.3 FALSE INCHIKEY:VJOGZGLNDROOFS-UHFFFAOYSA-N C 18H 36O 6 348.3 18.6 Caffeoylferuloylspermidine_RT3 0.783 0.97 0.96 0.71 FALSE HMDB:HMDB33470 C 26H 33N 3O 6 483.2 15.53 15,16-DiHODE_RT3 0.782 0.99 0.95 0.64 FALSE HMDB:HMDB10208 C 18H 32O 4 312.2 19.74 N1-Caffeoyl-N10-feruloylspermidine_RT2 0.782 0.98 0.96 0.57 FALSE HMDB:HMDB38843 C 26H 33N 3O 6 483.2 12.92 Di(2-nonyl) phthalate_RT4 0.782 0.98 0.79 0.79 0.53 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 37.65 3alpha,7alpha,12alpha-Trihydroxy-5alpha-chol-22-en-24-oic acid_RT4 0.782 0.98 0.95 0.94 FALSE INCHIKEY:HPSPHNNWIOQCEQ-CYKYKOPASA-N C 24H 38O 5 406.3 15.44 Riboflavine 2',3',4',5'-tetrabutanoate 0.782 0.95 0.97 0.58 FALSE HMDB:HMDB34433 C 33H 44N 4O 10 656.3 12.78 N-acetyl-O-acetylneuraminate 0.782 0.99 0.95 0.8 FALSE HMDB:HMDB60492 C 13H 21NO 10 351.1 3.03 Tyrosyl-Cysteine 0.782 1 0.95 0.94 FALSE HMDB:HMDB29102 C 12H 16N 2O 4S 284.1 9.46 Caffeoylferuloylspermidine_RT1 0.782 0.97 0.96 0.4 FALSE HMDB:HMDB33470 C 26H 33N 3O 6 483.2 11.66 D-Urobilinogen_RT2 0.781 0.96 0.96 0.88 FALSE HMDB:HMDB04158 C 33H 42N 4O 6 590.3 18.17 N-Hexadecanoylpyrrolidine_RT2 0.781 1 0.94 0 FALSE HMDB:HMDB32740 C 20H 39NO 309.3 29.88 Mesobilirubinogen 0.781 0.96 0.96 0.91 FALSE HMDB:HMDB01898 C 33H 44N 4O 6 592.3 18.13 Cluster of Dibutyl adipate_RT1 0.781 1 0.88 0.72 0.7 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 6.14 Dibutyl adipate_RT1 0.781 1 0.88 0.72 0.7 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 6.14 Tetradecanedioic acid 0.746 1 0.88 0.37 0.7 FALSE CASNO:821-38-5 C 14H 26O 4 258.2 2.51 Diethyl sebacate 0.715 1 0.88 0.33 0.7 FALSE CASNO:110-40-7 C 14H 26O 4 258.2 3.27 Propylene glycol mono- and diesters of fats and fatty acids_RT1 0.781 0.98 0.95 0.21 FALSE HMDB:HMDB32494 C 32H 62O 4 510.5 27.96 2-octenoyl-L-carnitine 0.78 0.99 0.94 0.93 FALSE INCHIKEY:LOSHAHDSFZXVCT-LXKVQUBZSA-N C 15H 27NO 4 285.2 12.42 1-Piperidinecarbaldehyde_RT2 0.78 0.99 0.6 0.91 0.78 FALSE CASNO:2591-86-8 C 6H 11NO 113.1 4.87 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate 0.78 1 0.94 0.85 FALSE HMDB:HMDB59663 C 5H 6N 4O 5 202 3.06 DG(16:1(9Z)/17:0/0:0)[iso2] 0.78 0.98 0.95 0 FALSE INCHIKEY:RCRXXXXIDYOQSK-KAXNKQQTSA-N C 36H 68O 5 580.5 27.76 3-oxo-nonadecanoic acid_RT5 0.78 1 0.94 0.07 FALSE INCHIKEY:SFGWEVNROKIRBY-UHFFFAOYSA-N C 19H 36O 3 312.3 28.21 Medicanine_RT2 0.78 1 0.94 0.82 FALSE HMDB:HMDB38625 C 7H 13NO 3 159.1 12.52 2,3-bis(Acetyloxy)propyl icosanoate_RT1 0.78 0.98 0.95 0.82 FALSE HMDB:HMDB59930 C 27H 50O 6 470.4 17.87 Calpain Inhibitor I 0.78 0.37 0.98 0.87 0.94 FALSE CASNO:110044-82-1 C 20H 37N 3O 4 383.3 15.02 UNC0224 0.78 1 0.94 0.19 FALSE CASNO:1197196-48-7 C 26H 43N 7O 2 485.3 25.38 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone 0.779 0.96 0.96 0.84 FALSE HMDB:HMDB38564 C 33H 52N 2O 6 572.4 18.7 Cassiastearoptene_RT1 0.779 1 0.63 0.89 0.71 FALSE CASNO:1504-74-1 C 10H 10O 2 162.1 16.78 Methyl aminolevulinate_RT2 0.779 1 0.93 0.69 0.81 FALSE HMDB:HMDB15127 C 6H 11NO 3 145.1 36.53 8R-HODE_RT2 0.779 1 0.94 0.55 FALSE INCHIKEY:UKRXAPMQXXXXTD-QMEIEYGNSA-N C 18H 32O 3 296.2 18.42 C16 Sphinganine_RT2 0.779 1 0.94 0.67 FALSE INCHIKEY:ZKLREJQHRKUJHD-JKSUJKDBSA-N C 16H 35NO 2 273.3 16.57 Mayolene-16 0.779 0.89 0.99 0.19 FALSE INCHIKEY:XHGMWSVXYAFIMA-IPBGHUMISA-N C 34H 60O 4 532.4 29.37 3-Sulfodeoxycholic acid_RT2 0.779 0.98 0.95 0.45 FALSE INCHIKEY:ARGCPGOJOKCMSW-PRIGKXSZSA-N C 24H 40O 7S 472.2 25.99 5b-Cyprinol sulfate_RT1 0.779 0.97 0.95 0.8 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 18.85 Tintinnadiol 0.779 0.99 0.94 0.72 FALSE INCHIKEY:FZENUYZVBHVPLY-JPCXWIOISA-N C 21H 32O 3 332.2 15.58 Lys-Thr 0.779 0.99 0.94 0.9 FALSE CASNO:97791-84-9 C 10H 21N 3O 4 247.2 9.41 Kushenol F 0.778 0.94 0.97 0.38 FALSE INCHIKEY:SUPRHWQIFJRUCQ-UHFFFAOYSA-N C 25H 28O 6 424.2 10.08 15S-HEPE_RT4 0.778 0.99 0.94 0.4 FALSE CASNO:86282-92-0 C 20H 30O 3 318.2 23.7 Linalool oxide D 3-[apiosyl-(1->6)-glucoside] 0.778 0.94 0.96 0.66 FALSE HMDB:HMDB31367 C 21H 36O 11 464.2 14.86 Hexapropylene glycol monobutyl ether 0.778 0.99 0.94 0.28 FALSE CASNO:58797-45-8 C 22H 46O 7 422.3 2.9 3'-N-Acetyl-4'-O-(9-octadecenoyl)fusarochromanone 0.777 0.9 0.98 0.45 FALSE HMDB:HMDB38567 C 35H 54N 2O 6 598.4 18.91 (R)-dihydrolipoamide_RT2 0.777 0.89 0.98 0.42 FALSE INCHIKEY:VLYUGYAKYZETRF-SSDOTTSWSA-N C 8H 17NOS 2 207.1 5.71 2,7-Diamino-4-(3-fluorophenyl)-4H-chromene-3-carbonitrile_RT2 0.777 0.7 0.85 0.83 0.77 FALSE CASNO:111861-40-6 C 16H 12FN 3O 281.1 4.56 Talbutal 0.777 1 0.93 0.52 FALSE HMDB:HMDB14451 C 13H 20N 2O 3 252.1 15.1 L-Histidinol_RT1 0.777 1 0.93 0.68 0.73 FALSE CASNO:4836-52-6 C 6H 11N 3O 141.1 28.72 1beta-hydroxy-3-epivitamin D3 / 1beta-hydroxy-3-epicholecalciferol_RT3 0.777 1 0.93 0.03 FALSE INCHIKEY:OFHCOWSQAMBJIW-GFFKJMHMSA-N C 27H 44O 2 400.3 29.88 1-(2-Pyrimidinyl)-3-piperidinamine 0.776 1 0.77 0.78 0.79 FALSE CASNO:1146290-25-6 C 9H 14N 4 178.1 16.03 LysoPE(0:0/20:5(5Z,8Z,11Z,14Z,17Z)) 0.776 0.94 0.96 0.37 FALSE HMDB:HMDB11489 C 25H 42NO 7P 499.3 15.37 PA(14:0/14:0) 0.776 0.87 0.99 0.33 FALSE INCHIKEY:OZSITQMWYBNPMW-GDLZYMKVSA-N C 31H 61O 8P 592.4 9.9 N-oleoyl threonine 0.775 0.98 0.93 0.92 FALSE INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N C 22H 41NO 4 383.3 21.66 N-palmitoyl glutamic acid_RT1 0.775 0.99 0.93 0.49 FALSE INCHIKEY:KMAOMYOPEIRFLB-SFHVURJKSA-N C 21H 39NO 5 385.3 14.22 Asparagoside B_RT2 0.775 0.96 0.94 0.49 FALSE HMDB:HMDB29315 C 33H 56O 9 596.4 19.89 TG(8:0/8:0/8:0) 0.775 0.87 0.99 0 FALSE HMDB:HMDB11187 C 27H 50O 6 470.4 29.89 1,8-Octanedithiol_RT2 0.775 0.94 0.96 0.81 FALSE HMDB:HMDB40348 C 8H 18S 2 178.1 9.14 Histidinyl-Histidine_RT2 0.775 0.87 0.99 0.76 FALSE HMDB:HMDB28887 C 12H 16N 6O 3 292.1 10.46 N-methyl hexanamide 0.774 0.99 0.93 0.86 FALSE INCHIKEY:RSPBQSYWXAROOO-UHFFFAOYSA-N C 7H 15NO 129.1 13.98 7alpha,25,27-trihydroxycholesterol_RT1 0.774 0.98 0.93 0.75 FALSE INCHIKEY:JGEBMCVWDISKRI-NIYNOAIZSA-N C 27H 46O 4 434.3 17.81 1-Monopalmitin_RT3 0.774 0.98 0.89 0.71 0.29 FALSE CASNO:542-44-9 C 19H 38O 4 330.3 27.48 7-Methylinosine 0.774 0.88 0.98 0.93 FALSE HMDB:HMDB03950 C 11H 15N 4O 5 283.1 13.13 Choline bitartrate 0.774 1 0.92 0.73 FALSE HMDB:HMDB40269 C 9H 19NO 7 253.1 3.04 11,12-DiHETrE-EA_RT3 0.773 0.98 0.93 0.78 FALSE INCHIKEY:WYSZRDPBSSHJLF-KROJNAHFSA-N C 22H 39NO 4 381.3 21.12 Glycyrin 0.773 0.85 0.99 0.37 FALSE HMDB:HMDB33712 C 22H 22O 6 382.1 23.39 N-linolenoyl-glutamine 0.773 0.99 0.92 0.24 FALSE INCHIKEY:FEFAAEYMDHYUFL-IWFQAGGASA-N C 23H 38N 2O 4 406.3 15.65 O-(13-carboxytridecanoyl)carnitine 0.773 0.98 0.93 0.88 FALSE INCHIKEY:AHBCTRVDGQMKHC-UHFFFAOYSA-N C 21H 39NO 6 401.3 13.96 Aldosine_RT1 0.773 0.99 0.92 0.9 FALSE HMDB:HMDB37817 C 12H 18N 2O 4 254.1 9.57 Scilliroside_RT6 0.773 0.98 0.93 0.04 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 29.03 Ala Asp Lys 0.773 0.91 0.96 0.28 FALSE INCHIKEY:LSLIRHLIUDVNBN-CIUDSAMLSA-N C 13H 24N 4O 6 332.2 10.7 Cluster of 2-(Ethylamino)-4,5-dihydroxybenzamide_RT2 0.773 1 0.92 0.65 FALSE HMDB:HMDB32852 C 9H 12N 2O 3 196.1 39.39 2-(Ethylamino)-4,5-dihydroxybenzamide_RT2 0.773 1 0.92 0.65 FALSE HMDB:HMDB32852 C 9H 12N 2O 3 196.1 39.39 2-(4-Methoxyphenoxy)acetohydrazide_RT2 0.765 1 0.92 0.45 0.65 FALSE CASNO:21953-91-3 C 9H 12N 2O 3 196.1 38.94 3,4-Dichloroaniline 0.761 1 0.88 0.33 FALSE CASNO:95-76-1 C 6H 5Cl 2N 161 38.5 5-Chloro-6-methoxy-2(3H)-benzoxazolone 0.773 0.89 0.97 0.79 FALSE HMDB:HMDB32846 C 8H 6ClNO 3 199 11.63 Glu-Ile_RT3 0.772 1 0.68 0.83 0.89 FALSE CASNO:5879-22-1 C 11H 20N 2O 5 260.1 12.01 Byrsonic acid_RT2 0.772 0.86 0.99 0.08 FALSE INCHIKEY:ZHSKWVYVCJTAJW-JWQCQUIFSA-N C 26H 48O 6 456.3 28.37 Pantothenol 0.772 0.97 0.93 0.85 FALSE HMDB:HMDB04231 C 9H 19NO 4 205.1 9.84 Glycochenodeoxycholate-3-sulfate 0.772 0.97 0.93 0.14 FALSE HMDB:HMDB02497 C 26H 43NO 8S 529.3 16.56 Glu Val_RT2 0.771 1 0.91 0.67 0.53 FALSE INCHIKEY:SITLTJHOQZFJGG-XPUUQOCRSA-N C 10H 18N 2O 5 246.1 8.55 Saxitoxin 0.771 0.84 0.99 0.2 FALSE HMDB:HMDB29368 C 10H 17N 7O 4 299.1 10.81 6-Keto-decanoylcarnitine_RT2 0.771 0.99 0.92 0.79 FALSE HMDB:HMDB13202 C 17H 31NO 5 329.2 12.73 5,6-dihydroxy stearic acid_RT2 0.771 0.99 0.92 0.57 FALSE INCHIKEY:VAAGTTZMSIIGFU-UHFFFAOYSA-N C 18H 36O 4 316.3 21.23 Sulfamisterin 0.771 0.88 0.97 0.77 FALSE INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 12.87 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one 0.771 0.84 0.99 0.68 FALSE HMDB:HMDB34064 C 26H 36O 5 428.3 16.68 Butethal 0.771 1 0.91 0.62 FALSE HMDB:HMDB15442 C 10H 16N 2O 3 212.1 13.44 Nopalinic acid 0.77 1 0.91 0.68 FALSE HMDB:HMDB29437 C 10H 18N 2O 6 262.1 4.43 3alpha,5beta-Dihydroxycholan-24-oic Acid_RT7 0.77 0.84 0.99 0.59 FALSE INCHIKEY:SBXYHNSBJFYMBV-WKFNKOIDSA-N C 24H 40O 4 392.3 28.23 Naphthoherniarin 0.77 0.96 0.93 0.47 FALSE HMDB:HMDB39025 C 22H 16O 6 376.1 10.28 3,7-Dihydroxy-9,11-eremophiladien-8-one 0.77 1 0.89 0.69 0.56 FALSE CASNO:129602-11-5 C 15H 22O 3 250.2 22.1 Chloroprocaine 0.77 0.85 0.99 0.64 FALSE HMDB:HMDB15292 C 13H 19ClN 2O 2 270.1 2.95 Prolylhydroxyproline_RT1 0.77 1 0.91 0.92 FALSE HMDB:HMDB06695 C 10H 16N 2O 4 228.1 9.74 Biotripyrrin-b_RT3 0.77 0.84 0.99 0.29 FALSE HMDB:HMDB03324 C 25H 27N 3O 6 465.2 14.56 Gentamicin_RT1 0.77 0.9 0.96 0.84 FALSE HMDB:HMDB14936 C 21H 43N 5O 7 477.3 11.93 1,8-Octanedithiol_RT1 0.77 0.94 0.94 0.8 FALSE HMDB:HMDB40348 C 8H 18S 2 178.1 0.4 Threoninyl-Aspartate 0.77 0.99 0.92 0.56 FALSE HMDB:HMDB29057 C 8H 14N 2O 6 234.1 2.17 11-Ketofluprostenol_RT2 0.77 0.97 0.93 0.9 FALSE INCHIKEY:MDMHJAKZGBRYTF-KYUUVOLFSA-N C 23H 27F 3O 6 456.2 13.26 Pantothenic Acid_RT2 0.769 1 0.48 0.95 0.8 FALSE CASNO:137-08-6 C 9H 17NO 5 219.1 10.18 Cluster of TWS119 0.769 0.57 0.83 FALSE CASNO:601514-19-6 C 18H 14N 4O 2 318.1 6.71 TWS119 0.769 0.57 0.83 FALSE CASNO:601514-19-6 C 18H 14N 4O 2 318.1 6.71 Glu Ser Thr 0.724 0.99 0.18 FALSE INCHIKEY:JWNZHMSRZXXGTM-XKBZYTNZSA-N C 12H 21N 3O 8 335.1 6.49 2-(4-Methyl-5-thiazolyl)ethyl propionate 0.71 0.47 0.99 0.83 FALSE HMDB:HMDB32424 C 9H 13NO 2S 199.1 6.93 Tryptamine_RT1 0.769 0.99 0.76 0.77 0.9 FALSE CASNO:61-54-1 C 10H 12N 2 160.1 9.45 Sabadelin 0.768 0.99 0.91 0 FALSE HMDB:HMDB34033 C 35H 62O 3 530.5 29.56 Alanyl-Isoleucine 0.768 1 0.91 0.8 FALSE HMDB:HMDB28690 C 9H 18N 2O 3 202.1 1.84 Acetyl-L-threonine_RT2 0.768 1 0.47 0.96 0.65 FALSE CASNO:17093-74-2 C 6H 11NO 4 161.1 3.62 PS(13:0/12:0) 0.768 0.83 0.99 0 FALSE INCHIKEY:XOIRUWADSSLMFL-IZLXSDGUSA-N C 31H 60NO 10P 637.4 14.56 Milnacipran 0.768 0 0.95 0.97 0.7 FALSE CASNO:92623-85-3 C 15H 22N 2O 246.2 2.23 Cluster of Diethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate 0.767 0.82 0.9 0.53 0.72 FALSE CASNO:6286-69-7 C 20H 24O 8 392.1 11.38 Diethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxo-1,3-cyclohexanedicarboxylate 0.767 0.82 0.9 0.53 0.72 FALSE CASNO:6286-69-7 C 20H 24O 8 392.1 11.38 Marmesin rhamnoside 0.736 0.82 0.9 0.72 FALSE HMDB:HMDB39564 C 20H 24O 8 392.1 11.38 Erucamide_RT1 0.767 1 0.92 0.66 0.06 FALSE CASNO:112-84-5 C 22H 43NO 337.3 27.33 DG(15:0/0:0/18:0) 0.767 0.98 0.91 0.15 FALSE HMDB:HMDB55983 C 36H 70O 5 582.5 28 Asterosterol 0.767 0.96 0.92 0.16 FALSE HMDB:HMDB35845 C 26H 42O 370.3 2.09 alpha-Tocopherol succinate 0.767 0.85 0.98 0.01 FALSE HMDB:HMDB33685 C 33H 54O 5 530.4 28.47 DG(15:1(9Z)/20:4(5Z,8Z,11Z,14Z)/0:0)[iso2] 0.767 0.89 0.96 0.48 FALSE INCHIKEY:XUUIRLLRMPOQJD-IHVNYZEVSA-N C 38H 64O 5 600.5 27.98 6beta,7beta-Dihydroxy-5beta-cholan-24-oic Acid_RT9 0.767 0.85 0.97 0.13 FALSE INCHIKEY:HVAWCRJIBNFWOY-WWLVQRPDSA-N C 24H 40O 4 392.3 32.14 2beta,7alpha,12alpha-Trihydroxy-3-oxo-5beta-cholan-24-oic Acid_RT3 0.767 0.98 0.91 0.91 FALSE INCHIKEY:ORAGCKFNLGDCMP-NKFQCJGASA-N C 24H 38O 6 422.3 14.63 ergosteryl oleate_RT1 0.767 0.8 1 0.03 FALSE INCHIKEY:VVZNLLXLOKRQPH-NZIRWOIASA-N C 46H 76O 2 660.6 24.18 N1-(3-Aminopropyl)-N1-methylpropane-1,3-diamine 0.767 1 0.9 0.17 FALSE CASNO:105-83-9 C 7H 19N 3 145.2 1.42 PA(18:3(6Z,9Z,12Z)/0:0)_RT2 0.766 0.92 0.94 0.83 FALSE INCHIKEY:KWFUSJZUJLGPTO-ZJVPVJIZSA-N C 21H 37O 7P 432.2 11.68 16-Hydroxygypsogenic acid 0.766 0.57 0.82 FALSE CASNO:94388-69-9 C 30H 46O 6 502.3 14.26 2-({4-[(2-Carboxyanilino)carbonyl]benzoyl}amino)benzoic acid 0.766 0.99 0.9 0.63 FALSE CASNO:3980-13-0 C 22H 16N 2O 6 404.1 12.35 HET0016 0.765 1 0.64 0.84 0.77 FALSE CASNO:339068-25-6 C 12H 18N 2O 206.1 8.71 (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan 0.765 0.87 0.96 0.54 FALSE HMDB:HMDB33422 C 30H 24O 10 544.1 2.46 5-Chloro-3-(trifluoromethyl)pyridin-2-ol 0.765 0.99 0.9 0.01 FALSE CASNO:1214342-70-7 C 6H 3ClF 3NO 197 1.49 Mazindol 0.765 0.99 0.9 0.04 FALSE HMDB:HMDB14718 C 16H 13ClN 2O 284.1 10.88 Dodecamethylcyclohexasiloxane 0.765 0.98 0.91 0.45 FALSE CASNO:540-97-6 C 12H 36O 6Si 6 444.1 3.65 LysoPC(20:3(5Z,8Z,11Z)) 0.765 0.9 0.94 0.93 FALSE HMDB:HMDB10393 C 28H 52NO 7P 545.3 13.68 Propylene glycol mono- and diesters of fats and fatty acids_RT3 0.765 0.99 0.9 0 FALSE INCHIKEY:CCXUFFTYEJRDBY-UHFFFAOYSA-N C 32H 62O 4 510.5 29.21 3,5-Dichlorobenzoic acid_RT2 0.764 0.89 0.95 0.95 FALSE CASNO:51-36-5 C 7H 4Cl 2O 2 190 36.73 Phe-Pro_RT2 0.764 0.93 0.93 0.09 FALSE CASNO:7669-65-0 C 14H 18N 2O 3 262.1 10.84 3-Chlorophthalic anhydride 0.764 0.89 0.55 0.93 0.77 FALSE CASNO:117-21-5 C 8H 3ClO 3 182 8.51 Dibutyl adipate_RT4 0.764 1 0.68 0.81 0.37 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 6 Leu Pro Val Leu Glu 0.764 0.79 0.99 0.9 FALSE INCHIKEY:NGQXFZZTTWIXAC-HVAMYJMISA-N C 27H 47N 5O 8 569.3 16.57 Fesoterodine 0.763 0.8 0.99 0.9 FALSE HMDB:HMDB15648 C 26H 37NO 3 411.3 20.95 dolichyl diphosphate 0.763 0.91 0.93 0.92 FALSE INCHIKEY:MXGLYEVGJRXBTP-QOLULZROSA-N C 25H 46O 7P 2 520.3 9.65 Cluster of Phenylacetyl-L-glutamine 0.763 0 0.97 0.74 0.89 FALSE CASNO:28047-15-6 C 13H 16N 2O 4 264.1 1.86 Phenylacetyl-L-glutamine 0.763 0 0.97 0.74 0.89 FALSE CASNO:28047-15-6 C 13H 16N 2O 4 264.1 1.86 Asparaginyl-Histidine_RT2 0.749 0.86 0.92 0.79 FALSE HMDB:HMDB28733 C 10H 15N 5O 4 269.1 1.8 8-Chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid 0.743 0.92 0.73 0.54 0.79 FALSE CASNO:667437-81-2 C 17H 12ClNO 2 297.1 1.8 2-(Piperidin-4-yloxy)-5-(trifluoromethyl)pyridine 0.714 0 0.96 0.8 0.89 FALSE CASNO:194668-48-9 C 11H 13F 3N 2O 246.1 1.92 N-Succinyl-L,L-2,6-diaminopimelate_RT2 0.762 0.98 0.9 0.71 FALSE HMDB:HMDB12267 C 11H 18N 2O 7 290.1 1.99 LysoPC(22:1(13Z)) 0.762 0.89 0.94 0.47 FALSE HMDB:HMDB10399 C 30H 60NO 7P 577.4 15.22 4E,10E-Dodecadienyl acetate 0.762 1 0.89 0.37 FALSE INCHIKEY:JTFZXYCEIADZOS-SCPMJEMWSA-N C 14H 24O 2 224.2 23.36 CARAPIN_RT2 0.762 0.85 0.96 0.3 FALSE CASNO:3463-88-5 C 27H 32O 7 468.2 24.48 2-(Benzoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid 0.762 0.64 0.63 0.95 0.94 FALSE CASNO:52535-73-6 C 16H 15NO 3S 301.1 11.81 Glycerol triundecanoate_RT2 0.762 0.95 0.91 0.83 FALSE HMDB:HMDB31089 C 36H 68O 6 596.5 25.62 meta-O-Dealkylated flecainide_RT6 0.762 0.82 0.97 0.94 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 15.66 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic Acid_RT10 0.761 0.85 0.96 0.02 FALSE INCHIKEY:RUDATBOHQWOJDD-IMRDPUKRSA-N C 24H 40O 4 392.3 34.45 7beta,12alpha-Dihydroxy-5alpha-cholan-24-oic Acid_RT1 0.761 0.84 0.96 0.92 FALSE INCHIKEY:ZHCAAZIHTDCFJX-NGPAMCMXSA-N C 24H 40O 4 392.3 1.53 PC(16:1(9Z)/2:0) 0.761 0.86 0.95 0.7 FALSE INCHIKEY:QALLXIUHRUVULB-OKFWSBNLSA-N C 26H 50NO 8P 535.3 21.98 meta-O-Dealkylated flecainide_RT1 0.761 0.82 0.97 0.96 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 14.68 Butyl (S)-3-hydroxybutyrate glucoside 0.761 0.79 0.99 0.51 FALSE HMDB:HMDB31694 C 14H 26O 8 322.2 11.11 Methionyl-Alanine 0.76 1 0.88 0.52 FALSE HMDB:HMDB28966 C 8H 16N 2O 3S 220.1 2.98 Sorbitan oleate 0.76 0.84 0.96 0.17 FALSE INCHIKEY:NWGKJDSIEKMTRX-MDZDMXLPSA-N C 24H 44O 6 428.3 25.86 O-sebacoylcarnitine 0.76 1 0.88 0.86 FALSE INCHIKEY:GBFPILOKXGQZKW-UHFFFAOYSA-N C 17H 31NO 6 345.2 11.9 Pivampicillin 0.76 0.96 0.9 0.79 FALSE HMDB:HMDB15542 C 22H 29N 3O 6S 463.2 9.82 C19 Sphingosine-1-phosphate 0.759 0.83 0.96 0.99 FALSE INCHIKEY:ZWOGUYCCVIDLTK-OVMWUVNSSA-N C 19H 40NO 5P 393.3 19.24 Arachidonoylserinol 0.759 0.76 1 0.76 FALSE CASNO:183718-70-9 C 23H 39NO 3 377.3 17.94 2-Methyl-6-(2-propenyl)pyrazine_RT1 0.759 0.98 0.88 0.62 FALSE HMDB:HMDB39992 C 8H 10N 2 134.1 9.91 N-oleoyl tyrosine 0.759 0.99 0.88 0 FALSE INCHIKEY:UOIBFJBJAWHQNM-JRUKXMRZSA-N C 27H 43NO 4 445.3 27.96 Cluster of Stanozolol 0.759 0.54 0.83 FALSE CASNO:10418-03-8 C 21H 32N 2O 328.3 12.01 Stanozolol 0.759 0.54 0.83 FALSE CASNO:10418-03-8 C 21H 32N 2O 328.3 12.01 4-Penten-1-one, 3,3,4-trimethyl-1-(1-pentyl-1H-indol-3-yl)- 0.759 0.54 0.88 FALSE CASNO:1609273-88-2 C 21H 29NO 311.2 12.02 N1,N3-Bis(4-methylphenyl)malonamide 0.706 0 0.98 0.76 0.88 FALSE CASNO:5469-94-3 C 17H 18N 2O 2 282.1 12.07 Neferine_RT2 0.759 0.79 0.98 0.25 FALSE HMDB:HMDB34104 C 38H 44N 2O 6 624.3 14.74 DEACETOXY(7)-7-OXOKHIVORINIC ACID 0.758 0.77 0.99 0.54 FALSE INCHIKEY:WROKSYFOSDWFHL-UHFFFAOYSA-N C 27H 36O 10 520.2 17.64 26,26,26-trifluoro-25-hydroxy-27-norvitamin D3 / 26,26,26-trifluoro-25-hydroxy-27-norcholecalciferol 0.758 0.91 0.92 0.33 FALSE INCHIKEY:QZGLVEKNRHZOIB-PXKDVQFDSA-N C 26H 39F 3O 2 440.3 17.27 N-arachidonoyl alanine 0.758 0.76 0.99 0.76 FALSE INCHIKEY:ZECSOKFEQQDUCP-GDYZQIPQSA-N C 23H 37NO 3 375.3 17.13 Aristolodione 0.757 0.99 0.88 0.94 FALSE HMDB:HMDB33247 C 18H 13NO 4 307.1 16.53 2-Nitro-4-aminodiphenylamine 0.757 0.53 0.85 FALSE CASNO:2784-89-6 C 12H 11N 3O 2 229.1 10.36 2'-Deoxymugineic acid 0.757 0.99 0.87 0.54 FALSE HMDB:HMDB33909 C 12H 20N 2O 7 304.1 2.37 Pseudomonine_RT1 0.757 0.75 0.99 0.18 FALSE HMDB:HMDB41438 C 16H 18N 4O 4 330.1 8.94 Gln Val Ile Asp 0.757 0.8 0.97 0.2 FALSE INCHIKEY:PZMMITZIMBHFKH-IKUJJKIKSA-N C 20H 35N 5O 8 473.2 25.53 bipindogenin_RT2 0.757 0.75 1 0.74 FALSE INCHIKEY:HHMGMLUGGZMHCB-YOZMPFPMSA-N C 23H 34O 6 406.2 11.84 Pro Lys Lys 0.756 0.9 0.89 0.68 0.81 FALSE INCHIKEY:DWGFLKQSGRUQTI-IHRRRGAJSA-N C 17H 33N 5O 4 371.3 11.45 Sorbitan stearate 0.756 0.85 0.94 0.01 FALSE INCHIKEY:HVUMOYIDDBPOLL-UHFFFAOYSA-N C 24H 46O 6 430.3 28.58 NNAL-N-glucuronide_RT1 0.756 0.8 0.97 0.92 FALSE HMDB:HMDB60498 C 16H 24N 3O 8 386.2 1.93 6alpha-Glucuronosylhyodeoxycholate_RT3 0.756 0.76 0.99 0.35 FALSE INCHIKEY:MAXKTGFGXCXJFY-HHUAQUJWSA-M C 30H 47O 10 567.3 16.6 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT1 0.755 0.74 1 0.79 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 0.69 6alpha-Glucuronosylhyodeoxycholate_RT2 0.755 0.77 0.98 0.76 FALSE INCHIKEY:MAXKTGFGXCXJFY-HHUAQUJWSA-M C 30H 47O 10 567.3 15.74 26-O-[beta-D-glucopyranosyl]-25R-furostan-3beta,22alpha,26-triol_RT1 0.755 0.83 0.95 0.11 FALSE INCHIKEY:FBJYDOQUXQMQSS-GJCQDAQXSA-N C 33H 56O 9 596.4 18.32 Citronellyl beta-sophoroside 0.755 0.85 0.94 0.43 FALSE HMDB:HMDB32839 C 22H 40O 11 480.3 12.14 PE(P-16:0/12:0) 0.754 0.78 0.97 0 FALSE INCHIKEY:XVUVOVJNJMWWIF-PRKNVFMNSA-N C 33H 66NO 7P 619.5 29.56 1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol_RT3 0.753 0.81 0.96 0.61 FALSE INCHIKEY:MJJSZBKMWZFDAD-NQZCJAQVSA-N C 26H 40O 5 432.3 27.4 Bevantolol 0.753 0.76 0.98 0.83 FALSE HMDB:HMDB15409 C 20H 27NO 4 345.2 17.01 (S)-Codamine 0.753 0.76 0.98 0.95 FALSE HMDB:HMDB34593 C 20H 25NO 4 343.2 16.34 PE(P-18:0/0:0)_RT1 0.753 0.98 0.87 0.62 FALSE INCHIKEY:KACDZDULGKPXHT-HIVNOOBXSA-N C 23H 48NO 6P 465.3 25.32 PC(2:0/18:0)_RT2 0.753 0.8 0.96 0.49 FALSE INCHIKEY:ZAOLUUYNQPAHMS-HHHXNRCGSA-N C 28H 56NO 8P 565.4 22.33 RAMIFENAZONE 0.753 0.87 0.93 0.53 FALSE CASNO:3615-24-5 C 14H 19N 3O 245.2 34.99 Erinacine G 0.753 0.78 0.97 0.53 FALSE HMDB:HMDB29655 C 25H 36O 8 464.2 12.12 Doxapram 0.753 0.99 0.86 0.51 FALSE HMDB:HMDB14701 C 24H 30N 2O 2 378.2 34.96 2-Hydroxy-imipramine glucuronide 0.752 0.75 0.98 0.38 FALSE HMDB:HMDB60717 C 25H 32N 2O 7 472.2 6.66 Cloxacillin 0.752 0.74 0.99 0.5 FALSE HMDB:HMDB15278 C 19H 18ClN 3O 5S 435.1 10.88 Desmethyl frovatriptan_RT1 0.751 0.9 0.91 0.39 FALSE HMDB:HMDB60815 C 14H 19N 3O 245.2 14.42 2-Heptylbenzothiazole_RT3 0.751 0.99 0.86 0.32 FALSE HMDB:HMDB40033 C 14H 19NS 233.1 25.92 2,5-Dichlorobenzoic acid_RT1 0.751 0.89 0.91 0.2 FALSE CASNO:50-79-3 C 7H 4Cl 2O 2 190 11.92 N-palmitoyl phenylalanine_RT2 0.751 0.79 0.96 0.41 FALSE INCHIKEY:BAHIJPSQSKWCJX-QHCPKHFHSA-N C 25H 41NO 3 403.3 25.76 CE(18:3(6Z,9Z,12Z)) 0.751 0.82 0.94 0.14 FALSE HMDB:HMDB10369 C 45H 74O 2 646.6 27.98 meta-O-Dealkylated flecainide_RT3 0.751 0.82 0.94 0.95 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 14.28 5-hydroxypropafenone 0.75 0.77 0.97 0.75 FALSE HMDB:HMDB60988 C 21H 27NO 4 357.2 16.34 Patinosterol_RT3 0.75 0.99 0.85 0 FALSE INCHIKEY:MQDWBAYFXRRHRX-BPTFOWNUSA-N C 27H 46O 386.4 31.97 Myricatomentoside I 0.75 0.78 0.96 0.61 FALSE HMDB:HMDB31536 C 26H 32O 10 504.2 11.14 5'-Hydroxypiroxicam 0.75 0.76 0.97 0.79 FALSE HMDB:HMDB14096 C 15H 13N 3O 5S 347.1 2.47 3a,7b,12b-Trihydroxy-5b-cholanoic acid_RT4 0.75 0.99 0.86 0.05 FALSE HMDB:HMDB00390 C 24H 40O 5 408.3 17.62 Homocapsaicin 0.749 0.73 0.98 0.59 FALSE HMDB:HMDB36329 C 19H 29NO 3 319.2 15.31 Aminoparathion 0.749 0.76 0.97 0.37 FALSE HMDB:HMDB01504 C 10H 16NO 3PS 261.1 1.5 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z)) 0.749 0.94 0.88 0.66 FALSE HMDB:HMDB11493 C 27H 48NO 7P 529.3 14.01 5-Chloro-2-methylnicotinic acid 0.749 0.87 0.91 0.76 FALSE CASNO:1092286-30-0 C 7H 6ClNO 2 171 0.09 5-Amino-2,4-dichlorophenol_RT2 0.749 0.64 0.71 0.86 0.77 FALSE CASNO:39489-79-7 C 6H 5Cl 2NO 177 7.37 Gln Lys Phe Arg 0.748 0.84 0.92 0.67 FALSE INCHIKEY:LWQDXSZXZOLTAO-MUGJNUQGSA-N C 26H 43N 9O 6 577.3 12.21 Neferine_RT1 0.748 0.79 0.95 0.94 FALSE HMDB:HMDB34104 C 38H 44N 2O 6 624.3 12.4 Homocholic acid 0.748 0.85 0.92 0 FALSE INCHIKEY:XOUBHVKCXRSUEN-SRNOMOOLSA-N C 25H 42O 5 422.3 29.21 Biotripyrrin-a_RT1 0.747 0.84 0.92 0.89 FALSE HMDB:HMDB03323 C 25H 27N 3O 6 465.2 10.57 N,N'-dinitrosopiperazine 0.747 0.99 0.85 0.53 FALSE HMDB:HMDB41941 C 4H 8N 4O 2 144.1 1.66 Olsalazine 0.747 0.76 0.96 0.94 FALSE HMDB:HMDB15380 C 14H 10N 2O 6 302.1 16.21 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carbaldehyde 0.747 0.74 0.97 0.9 FALSE HMDB:HMDB59643 C 29H 48O 2 428.4 20.32 Pinotin A aglycone 0.746 0.79 0.64 0.84 FALSE HMDB:HMDB29251 C 25H 19O 9 463.1 3 Musanolone E 0.746 0.94 0.87 0.62 FALSE HMDB:HMDB41450 C 19H 12O 4 304.1 10.91 Allantoin 0.746 1 0.84 0.4 FALSE CASNO:97-59-6 C 4H 6N 4O 3 158 3.01 Dityrosine_RT2 0.746 0.99 0.84 0.83 FALSE HMDB:HMDB06045 C 18H 20N 2O 6 360.1 13.58 C16 Sphingosine_RT2 0.745 0.97 0.85 0.94 FALSE INCHIKEY:BTUSGZZCQZACPT-YYZTVXDQSA-N C 16H 33NO 2 271.3 17.55 Valyl-Tryptophan 0.745 0.71 0.98 0.39 FALSE HMDB:HMDB29138 C 16H 21N 3O 3 303.2 7.73 Sulfinpyrazone sulfide 0.745 0.93 0.87 0.63 FALSE HMDB:HMDB60943 C 23H 20N 2O 2S 388.1 9.12 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT3 0.745 0.73 0.97 0.09 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 20.76 N-(1-Naphthyl)ethylenediamine 0.745 1 0.74 0.71 0.82 FALSE CASNO:551-09-7 C 12H 14N 2 186.1 20.66 (+/-)N-(2-fluro-ethyl)-2-methyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine 0.745 0.71 0.98 0.92 FALSE INCHIKEY:GHGKPXOUKZEHPZ-AILJCPQKSA-N C 26H 44FNO 405.3 5.09 5-Methyl-6-hydroxyluteolinidin 0.745 0.83 0.92 0.86 FALSE INCHIKEY:BPBQZNORPLQIOS-UHFFFAOYSA-O C 16H 15O 6 303.1 8.29 N-Methylcalystegine B2_RT1 0.744 1 0.83 0.67 FALSE HMDB:HMDB36604 C 8H 15NO 4 189.1 2.17 Biotripyrrin-a_RT2 0.744 0.84 0.92 0.11 FALSE HMDB:HMDB03323 C 25H 27N 3O 6 465.2 11.22 PC(10:0/16:0) 0.744 0.81 0.93 0 FALSE INCHIKEY:VBWSYJOSSOZQOH-JGCGQSQUSA-N C 34H 68NO 8P 649.5 28.24 Thornasterol A_RT1 0.744 0.98 0.84 0.62 FALSE INCHIKEY:VPOAVTZKTUOUHN-GUKQNFHTSA-N C 27H 44O 4 432.3 17 3-Deoxyvitamin D3_RT1 0.744 0.73 0.97 0.78 FALSE INCHIKEY:FXKMDILIEQILCA-VDVRBEGSSA-N C 27H 44 368.3 16.1 Glycochenodeoxycholic acid_RT3 0.743 0.81 0.92 0.57 FALSE INCHIKEY:GHCZAUBVMUEKKP-GYPHWSFCSA-N C 26H 43NO 5 449.3 26.25 N-arachidonoyl glutamic acid 0.743 0.83 0.91 0.71 FALSE INCHIKEY:IQKGZNHDNWUCTC-HUDVFFLJSA-N C 25H 39NO 5 433.3 25.14 Oxitriptan 0.743 0.95 0.33 0.97 FALSE HMDB:HMDB15571 C 11H 12N 2O 3 220.1 0.08 7,10,13,16,19-Docosapentaynoic acid_RT2 0.742 0.66 1 0.69 FALSE INCHIKEY:QABINHZYJUWZIA-UHFFFAOYSA-N C 22H 24O 2 320.2 13.01 1-[6-Chloro-5-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1H-pyrazole-4-carboxylic acid 0.742 0.99 0.83 1 FALSE CASNO:1193383-09-3 C 12H 6ClF 3N 4O 3 346 19.04 2-Acetyl-7-hydroxy-1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinolin-8-yl 6-O-(3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)hexopyranoside 0.742 0.81 0.92 0.37 FALSE INCHIKEY:CZSDLEOHLKBTSI-UHFFFAOYSA-N C 29H 37NO 13 607.2 2.03 iso (4E,15-methyl-d16:1) sphingosine_RT1 0.742 0.97 0.84 0.96 FALSE INCHIKEY:LZKPPSAEINBHRP-KORIGIIASA-N C 17H 35NO 2 285.3 16.41 PC(4:0/18:1(9Z)) 0.742 0.67 0.99 0.65 FALSE INCHIKEY:IMHOVHFGWLRYFW-KYEYSNFOSA-N C 30H 58NO 8P 591.4 12.49 Fosphenytoin 0.742 0.7 0.98 0.12 FALSE HMDB:HMDB15417 C 16H 15N 2O 6P 362.1 3.66 6alpha-Glucuronosylhyodeoxycholate_RT1 0.742 0.75 0.95 0.32 FALSE INCHIKEY:MAXKTGFGXCXJFY-HHUAQUJWSA-M C 30H 47O 10 567.3 15.07 1-(5-Fluoropentyl)-N-(naphthalen-1-yl)-1H-pyrrolo[3,2-c]pyridine-3-carboxamide 0.742 0.76 0.96 0.63 0.9 FALSE INCHIKEY:BRRZRRZUERBDQL-UHFFFAOYSA-N C 23H 22FN 3O 375.2 12.12 5b-Cyprinol sulfate_RT2 0.742 0.98 0.84 0.26 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 19.72 Bolasterone 0.742 1 0.83 0.41 FALSE CASNO:1605-89-6 C 21H 32O 2 316.2 16.07 Crotarin 0.741 0.94 0.85 0.28 FALSE INCHIKEY:YAWLWHBWDHQRRT-UHFFFAOYSA-N C 20H 16O 6 352.1 11 N-palmitoyl glutamic acid_RT2 0.741 0.96 0.84 0.98 FALSE INCHIKEY:KMAOMYOPEIRFLB-SFHVURJKSA-N C 21H 39NO 5 385.3 15.26 Pseudomonine_RT2 0.741 0.75 0.95 0.16 FALSE HMDB:HMDB41438 C 16H 18N 4O 4 330.1 11.38 Tryptophanamide 0.74 0.87 0.88 0.08 FALSE HMDB:HMDB13318 C 11H 13N 3O 203.1 10.98 18-acetoxy-PGF2alpha-11-acetate 0.74 0.94 0.85 0.5 FALSE INCHIKEY:RPLPBOQMXRLFMI-WWHNEAPVSA-N C 24H 38O 8 454.3 17.63 1beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT5 0.74 0.84 0.9 0.75 FALSE INCHIKEY:BASPEALOGWANGT-ZGCQFCDISA-N C 24H 40O 4 392.3 24.23 PC(O-18:2(9Z,12Z)/2:0) 0.74 0.65 1 0.82 FALSE INCHIKEY:ICPPVEDRGDADTQ-IZZMTCJOSA-N C 28H 54NO 7P 547.4 12.32 Sphingofungin E 0.74 0.99 0.83 0.45 FALSE INCHIKEY:UKUPHONHODZPDA-RPQNWQSJSA-N C 21H 39NO 7 417.3 13.54 4-Methyl-5-thiazoleethanol 0.74 1 0.49 0.86 0.83 FALSE CASNO:137-00-8 C 6H 9NOS 143 7.05 MEXICANOLIDE_RT1 0.74 0.85 0.9 0.38 FALSE CASNO:1915-67-9 C 27H 32O 7 468.2 18 PI(20:0/0:0) 0.74 0.98 0.83 0.46 FALSE INCHIKEY:PEXRQSSMRCDBAO-ZDFYWMLISA-N C 29H 57O 12P 628.4 13.38 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT2 0.74 0.74 0.95 0.78 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 11.49 His Val Leu Lys 0.74 0.71 0.96 0 FALSE INCHIKEY:CVWUHTRMYFRYQC-VJANTYMQSA-N C 23H 41N 7O 5 495.3 21.98 Neuromedin B (1-3) 0.74 0.7 0.97 0.99 FALSE HMDB:HMDB13016 C 12H 22N 4O 5 302.2 12.24 ergosteryl oleate_RT2 0.739 0.78 0.93 0 FALSE INCHIKEY:VVZNLLXLOKRQPH-NZIRWOIASA-N C 46H 76O 2 660.6 28.58 [(6-Chloro-3-pyridazinyl)sulfanyl]acetic acid 0.739 0.99 0.52 0.98 FALSE CASNO:69827-43-6 C 6H 5ClN 2O 2S 204 36.01 PC(2:0/18:1(9Z))_RT1 0.739 0.65 0.99 0.93 FALSE INCHIKEY:QXMOMRCLDDYEGS-ZYRNGQCSSA-N C 28H 54NO 8P 563.4 12.48 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid 0.739 0.83 0.9 0.13 FALSE INCHIKEY:NOFLXSQXUWLFHC-FOCLMDBBSA-N C 20H 38O 5 358.3 26 3-Chlorobenzoic acid 0.739 0.85 0.89 0.68 FALSE CASNO:535-80-8 C 7H 5ClO 2 156 35.78 Dichlorophen 0.738 0.76 0.93 0.87 FALSE CASNO:97-23-4 C 13H 10Cl 2O 2 268 19.05 ergosteryl oleate_RT3 0.738 0.8 0.92 0.2 FALSE INCHIKEY:VVZNLLXLOKRQPH-NZIRWOIASA-N C 46H 76O 2 660.6 29.01 2-Heptylbenzothiazole_RT2 0.738 0.71 0.96 0.39 FALSE HMDB:HMDB40033 C 14H 19NS 233.1 13.64 N'-Acetyl-4-bromobenzohydrazide 0.737 0.9 0.27 0.79 0.92 FALSE CASNO:74038-71-4 C 9H 9BrN 2O 2 256 1.41 8-Epiiridotrial glucoside 0.737 0.65 0.98 0.96 FALSE INCHIKEY:MRIFZKMKTDPBHR-XLOWEYQUSA-N C 16H 24O 8 344.1 12.08 Pipecuronium 0.737 0.98 0.82 0 FALSE HMDB:HMDB15431 C 35H 62N 4O 4 602.5 27.06 LysoPC(18:4(6Z,9Z,12Z,15Z))_RT2 0.737 0.76 0.93 0.74 FALSE HMDB:HMDB10389 C 26H 46NO 7P 515.3 13.75 (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrocholecalciferol 0.737 0.82 0.9 0.77 FALSE INCHIKEY:ZFWQCKSSHUJFRW-VPTWQCGOSA-N C 27H 42F 2O 4 468.3 15.11 PC(O-16:0/3:1(2E)) 0.737 0.64 0.99 0.5 FALSE INCHIKEY:FZTHXYOLVRRAMJ-AREMUKBSSA-N C 27H 54NO 7P 535.4 1.81 meta-O-Dealkylated flecainide_RT4 0.737 0.82 0.9 0.82 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 14.49 Enprofylline_RT2 0.736 1 0.81 0.73 FALSE HMDB:HMDB14962 C 8H 10N 4O 2 194.1 38.75 Campesteryl alpha-linolenate_RT4 0.736 0.81 0.9 0.33 FALSE HMDB:HMDB36286 C 46H 76O 2 660.6 35.22 4-Butyl-N-(tert-butyl)benzenesulfonamide 0.736 0.88 0.87 0.92 FALSE CASNO:576171-88-5 C 14H 23NO 2S 269.1 12.46 N2-Fructopyranosylarginine_RT1 0.736 0.99 0.81 0.17 FALSE HMDB:HMDB41541 C 12H 24N 4O 7 336.2 1.62 LysoPC(20:5(5Z,8Z,11Z,14Z,17Z)) 0.735 0.64 0.99 0.65 FALSE HMDB:HMDB10397 C 28H 48NO 7P 541.3 16.13 PS(12:0/14:1(9Z)) 0.735 0.68 0.97 0.33 FALSE INCHIKEY:LYPFNCQPUGVQNR-OFPCIANHSA-N C 32H 60NO 10P 649.4 12.37 Pyrifenox 0.735 0.78 0.91 0.35 FALSE CASNO:88283-41-4 C 14H 12Cl 2N 2O 294 10.87 Asp-Lys-Lys 0.735 0.73 0.85 0.69 0.75 FALSE INCHIKEY:NVFSJIXJZCDICF-UHFFFAOYSA-N C 16H 31N 5O 6 389.2 17.47 N-palmitoyl threonine_RT2 0.735 0.96 0.82 0.97 FALSE INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N C 20H 39NO 4 357.3 21.12 Nedocromil 0.735 0.77 0.92 0.94 FALSE HMDB:HMDB14854 C 19H 17NO 7 371.1 10.91 N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate 0.734 0.92 0.84 0.34 FALSE INCHIKEY:ZDDRTKNXOLODNW-JHRQRACZSA-N C 32H 63NO 5S 573.4 25.65 3-Oxohexadecanoic acid glycerides_RT2 0.734 0.81 0.9 0.58 FALSE HMDB:HMDB39849 C 19H 37O 6 361.3 23.56 PG(22:4(7Z,10Z,13Z,16Z)/0:0) 0.733 0.65 0.98 0.88 FALSE INCHIKEY:GTUVDMUYRYBFAU-INRKLGSDSA-N C 28H 49O 9P 560.3 12.23 PS(12:0/0:0)_RT1 0.732 0.86 0.87 0.48 FALSE INCHIKEY:OBMNLLRGDUINGE-CVEARBPZSA-N C 18H 36NO 9P 441.2 9.84 Dihydroceramide C2 0.732 0.99 0.8 0.69 FALSE INCHIKEY:CRJGESKKUOMBCT-VQTJNVASSA-N C 20H 41NO 3 343.3 16.34 CerP(d18:1/8:0) 0.732 0.62 0.98 0.08 FALSE INCHIKEY:VSSNYUXSRXINIP-WRBRXSDHSA-N C 26H 52NO 6P 505.4 12.94 5-(Allylamino)-1,3,4-thiadiazole-2(3H)-thione 0.731 0.72 0.62 0.64 0.98 FALSE CASNO:91780-33-5 C 5H 7N 3S 2 173 35 Ser-Lys_RT2 0.731 0 0.9 0.9 0.21 FALSE CASNO:22677-61-8 C 9H 19N 3O 4 233.1 3.09 PG(6:0/6:0)_RT1 0.731 0.82 0.88 0.69 FALSE INCHIKEY:CNAHGDCINXNHER-JKSUJKDBSA-N C 18H 35O 10P 442.2 8.27 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol_RT3 0.73 0.94 0.82 0.75 FALSE HMDB:HMDB37295 C 8H 18OS 2 194.1 38.85 (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside 0.73 0.76 0.91 0.93 FALSE HMDB:HMDB40325 C 24H 32O 11 496.2 9.53 Cluster of CELECOXIB 0.73 0.74 0.62 0.68 FALSE CASNO:169590-42-5 C 17H 14F 3N 3O 2S 381.1 2.21 CELECOXIB 0.73 0.74 0.62 0.68 FALSE CASNO:169590-42-5 C 17H 14F 3N 3O 2S 381.1 2.21 Phe4Cl-Gly-OH 0.717 0.95 0.77 0.01 FALSE INCHIKEY:NRUFSZBGIJICGC-UHFFFAOYSA-N C 16H 13ClN 2O 6 364 2.16 gamma-CEHC Glc_RT3 0.73 0.97 0.81 0.41 FALSE INCHIKEY:PZTKNFACMQBZBL-RDBLRTHZSA-N C 21H 30O 9 426.2 9.91 N-acetylaspartate 0.73 1 0.26 0.98 0.68 FALSE CASNO:997-55-7 C 6H 9NO 5 175 3.21 meta-O-Dealkylated flecainide_RT2 0.73 0.82 0.88 0.91 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 14.22 Ile-Gln 0.73 1 0.66 0.72 0.85 FALSE CASNO:59652-60-7 C 11H 21N 3O 4 259.2 12.26 3-Hydroxy-1-phenyl-1-octadecanone 0.73 0.7 0.94 0.94 FALSE HMDB:HMDB35680 C 24H 40O 2 360.3 17.05 LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))_RT1 0.729 0.69 0.95 0.91 FALSE HMDB:HMDB10402 C 30H 52NO 7P 569.3 12.55 Edulisin I_RT2 0.729 0.77 0.9 0.88 FALSE HMDB:HMDB30594 C 28H 26O 8 490.2 14.83 gamma-CEHC Glc_RT2 0.729 0.74 0.92 0.68 FALSE INCHIKEY:PZTKNFACMQBZBL-RDBLRTHZSA-N C 21H 30O 9 426.2 4.02 Psychosine_RT2 0.729 0.61 0.98 0.66 FALSE INCHIKEY:HHJTWTPUPVQKNA-FTGCVQCNSA-N C 24H 47NO 7 461.3 20.15 7-Aminomethyl-7-carbaguanine_RT3 0.729 0.81 0.88 0.85 FALSE HMDB:HMDB11690 C 7H 9N 5O 179.1 2.03 3-(2-Hydroxy-4-oxo-1(4H)-pyrimidinyl)propanoic acid 0.729 1 0.73 0.66 0.68 FALSE CASNO:2950-82-5 C 7H 8N 2O 4 184 8.01 HYDROCORTISONE PHOSPHATE 0.728 0.8 0.88 0.87 FALSE CASNO:6000-74-4 C 21H 31O 8P 442.2 1.97 FKGK 11 0.728 0.72 0.93 0.96 FALSE CASNO:1071000-98-0 C 13H 13F 5O 280.1 10.45 Hexacosanedioic acid_RT3 0.728 0.98 0.79 0.85 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 6.53 Tyramine-O-sulfate 0.728 1 0.78 0.45 FALSE HMDB:HMDB06409 C 8H 11NO 4S 217 10.01 3,4-Dihydroxyrottlerin 0.727 0.64 0.96 0.11 FALSE INCHIKEY:LXWIYZXWHIMUOX-SOFGYWHQSA-N C 30H 28O 10 548.2 10.94 2,3,4,5-Tetrahydro-1,4-benzothiazepine 0.727 0.51 0.91 0.71 0.81 FALSE CASNO:58980-39-5 C 9H 11NS 165.1 2.86 12H-Isoindolo[2,1-a]perimidin-12-one 0.727 0 0.88 0.9 0.84 FALSE CASNO:6925-69-5 C 18H 10N 2O 270.1 15.92 Tryptophyl-Hydroxyproline_RT2 0.727 0.73 0.92 0.72 FALSE HMDB:HMDB29084 C 16H 19N 3O 4 317.1 4.09 PC(0:0/18:1(9Z))_RT1 0.727 0.63 0.97 0.77 FALSE INCHIKEY:SULIDBRAXVDKBU-PTGWMXDISA-N C 26H 52NO 7P 521.3 12.14 DG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0.727 0.76 0.9 0 FALSE HMDB:HMDB07056 C 37H 60O 5 584.4 28.35 PC(18:1(9E)/2:0)_RT2 0.727 0.66 0.95 0.89 FALSE INCHIKEY:WHHNGIKQIRHPSY-FQFCXHBISA-N C 28H 54NO 8P 563.4 12.48 2-Anilino-2-oxoethyl 3-methoxybenzoate 0.727 0 0.74 0.99 0.95 FALSE CASNO:64649-73-6 C 16H 15NO 4 285.1 9.38 Methomyl 0.727 0.52 0.43 0.82 0.99 FALSE CASNO:16752-77-5 C 5H 10N 2O 2S 162 1.38 Asp Glu Thr Asp 0.726 0.98 0.79 0.21 FALSE INCHIKEY:WNBJSGMEJYZPSV-DWRZXFCQSA-N C 17H 26N 4O 12 478.2 10.45 1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3_RT3 0.726 0.59 0.99 0.84 FALSE INCHIKEY:VSOWXEHVBCDXAY-HUFDJAIPSA-N C 32H 44F 6O 4 606.3 16.09 16:3 Cholesteryl ester 0.726 0.87 0.84 0.73 FALSE INCHIKEY:ATQPKTPQHMREPM-BLQSHPTDSA-N C 43H 70O 2 618.5 24.82 Phe Asp Arg Asp 0.726 0.65 0.95 0.18 FALSE INCHIKEY:HYDDRLOBQOQZGW-VGWMRTNUSA-N C 23H 33N 7O 9 551.2 2.04 Gluten exorphin A5_RT1 0.726 0.6 0.98 0.6 FALSE HMDB:HMDB59793 C 29H 38N 5O 9 600.3 16.72 Polysorbate 60 0.725 0.59 0.98 0.89 FALSE HMDB:HMDB37183 C 22H 42O 8 434.3 18.59 Neofusapyrone 0.725 0.96 0.8 0.27 FALSE CASNO:927209-87-8 C 34H 54O 9 606.4 21.42 Ureidopropionic acid 0.725 0.98 0.62 0.74 0.79 FALSE HMDB:HMDB00026 C 4H 8N 2O 3 132.1 1.82 Tyr Ser Arg 0.725 1 0.03 FALSE INCHIKEY:RWOKVQUCENPXGE-IHRRRGAJSA-N C 18H 28N 6O 6 424.2 25.86 3-Methylbuphedrone 0.725 1 0.18 FALSE CASNO:1798389-95-3 C 12H 17NO 191.1 20.3 Glu-Glu_RT2 0.725 1 0.15 FALSE CASNO:3929-61-1 C 10H 16N 2O 7 276.1 4.08 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde 0.725 1 0.66 FALSE HMDB:HMDB38640 C 15H 13NO 3 255.1 5.42 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid 0.725 1 0.29 FALSE CASNO:2108497-01-2 C 10H 8O 5 208 7.76 2-Pentylfuran n 0.724 1 0.11 FALSE HMDB:HMDB31084 C 9H 14O 138.1 16.36 Arg Thr Leu 0.724 1 0.02 FALSE INCHIKEY:RYQSYXFGFOTJDJ-RHYQMDGZSA-N C 16H 32N 6O 5 388.2 15.32 5-Amino-2,3-dihydro-6-(3-hydroxy-4-methoxy-1-oxobutyl)-2,2-dimethyl-4H-1-benzopyran-4-one 0.724 0.71 0.92 0.72 FALSE HMDB:HMDB38582 C 16H 21NO 5 307.1 13.71 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT5 0.724 0.71 0.92 0.01 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 29.54 Janthitrem G 0.724 0.81 0.87 0.65 FALSE HMDB:HMDB30531 C 39H 51NO 6 629.4 15.99 S-Propyl 1-propanesulfinothioate_RT4 0.724 0.93 0.8 0.54 FALSE HMDB:HMDB34394 C 6H 14OS 2 166 6.04 Aldobiouronic acid D3 0.724 0.6 0.97 0.84 FALSE HMDB:HMDB40737 C 11H 18O 11 326.1 11.85 Lactosamine_RT3 0.724 0.99 0.46 FALSE HMDB:HMDB06591 C 12H 23NO 10 341.1 3.53 8-(Hydroxymethyl)-4,11b-dimethyltetradecahydro-6a,9-methanocyclohepta[a]naphthalen-4-ol 0.723 0.99 0.09 FALSE INCHIKEY:LZAZGDZVFQSCFO-UHFFFAOYSA-N C 19H 32O 2 292.2 25.89 2-Heptyl-4,5-dimethylthiazole 0.723 0.68 0.93 0.95 FALSE HMDB:HMDB40092 C 12H 21NS 211.1 9.85 D-erythro-Sphingosine C-15_RT1 0.723 0.99 0.52 FALSE CASNO:86555-28-4 C 15H 31NO 2 257.2 17.04 meta-O-Dealkylated flecainide_RT5 0.723 0.81 0.86 0.76 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 15.29 3-tert-butyl-3-butenoic acid_RT1 0.723 0.99 0.68 FALSE INCHIKEY:FDWQCFNUKWFHGX-UHFFFAOYSA-N C 8H 14O 2 142.1 15.25 Dextrorphan O-glucuronide 0.723 0.9 0.82 0.1 FALSE HMDB:HMDB10341 C 23H 31NO 7 433.2 12.81 N-Undecanoylglycine 0.723 0.99 0.79 FALSE HMDB:HMDB13286 C 13H 25NO 3 243.2 15.98 20-fluoro-9Z-eicosenoic acid 0.723 0.6 0.97 0.73 FALSE INCHIKEY:VPTLBQZTVHYNKN-RQOWECAXSA-N C 20H 37FO 2 328.3 16.4 Edulisin I_RT1 0.723 0.77 0.88 0.92 FALSE HMDB:HMDB30594 C 28H 26O 8 490.2 13.57 1',2'-Dihydro-1,1'-dimethyl-2'-oxo-4,4'-bipyridinium(1+)_RT1 0.723 0.64 0.95 0.69 FALSE HMDB:HMDB35170 C 12H 13N 2O 201.1 12.48 Ketoleucine 0.722 0.99 0.47 0.87 FALSE CASNO:816-66-0 C 6H 10O 3 130.1 2.4 PyroGlu-Pro_RT2 0.722 1 0.54 0.77 0.35 FALSE CASNO:7652-89-3 C 10H 14N 2O 4 226.1 2.91 PS(20:3(8Z,11Z,14Z)/0:0) 0.722 0.77 0.88 0.63 FALSE INCHIKEY:FTZJCZOBXWCRPG-YLXGIGILSA-N C 26H 46NO 9P 547.3 15.66 Lettowianthine 0.722 0.99 0.43 FALSE HMDB:HMDB34923 C 19H 11NO 4 317.1 12.6 Cluster of N-Acetylcadaverine_RT3 0.721 0.99 0.53 0.78 0.88 FALSE HMDB:HMDB02284 C 7H 16N 2O 144.1 13.56 N-Acetylcadaverine_RT3 0.721 0.99 0.53 0.78 0.88 FALSE HMDB:HMDB02284 C 7H 16N 2O 144.1 13.56 Zilpaterol 0.704 0.9 0.72 0.43 0.93 FALSE CASNO:119520-05-7 C 14H 19N 3O 2 261.1 13.59 meta-O-Dealkylated flecainide_RT7 0.721 0.82 0.86 0.94 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 16.03 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT2 0.721 0.77 0.88 0.67 FALSE INCHIKEY:HFACBAJBHOSYOZ-YXGZRXAKSA-N C 27H 28O 10 512.2 13.28 Neopetasitenine 0.72 0.6 0.96 0.76 FALSE HMDB:HMDB30329 C 21H 29NO 8 423.2 13.09 Ala Ala Ile 0.72 1 0.76 0.25 FALSE INCHIKEY:LGQPPBQRUBVTIF-JBDRJPRFSA-N C 12H 23N 3O 4 273.2 13.07 1,25-Dihydroxy-20S-21-(3-hydroxy-3-methylbutyl)-23-yne-26,27-hexafluorovitamin D3_RT2 0.72 0.57 0.98 0.94 FALSE INCHIKEY:VSOWXEHVBCDXAY-HUFDJAIPSA-N C 32H 44F 6O 4 606.3 14.55 Tridihexethyl_RT2 0.72 0.78 0.87 0.12 FALSE HMDB:HMDB14648 C 21H 36NO 318.3 25.99 Arachidonyl carnitine 0.72 0.6 0.96 0.85 FALSE HMDB:HMDB06455 C 31H 54NO 4 504.4 2.07 Phenyl 5-methyl-3-isoxazolylcarbamate 0.72 0.58 0.48 0.94 0.46 FALSE CASNO:74889-21-7 C 11H 10N 2O 3 218.1 4.94 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT2 0.72 0.99 0.65 0.79 FALSE CASNO:129488-50-2 C 17H 18N 2O 3 298.1 15.61 PGF2.alpha. diethyl amide_RT3 0.72 0.98 0.76 FALSE INCHIKEY:YWBNJEOWDZQOCB-GAKHGXDESA-N C 24H 43NO 4 409.3 22.33 Hexacosanedioic acid_RT2 0.72 0.98 0.81 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 6.92 Glycine, N,N'-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)- 0.72 0.98 0.45 FALSE CASNO:85233-19-8 C 22H 24N 2O 10 476.1 13.27 11S-HpODE_RT2 0.72 0.99 0.76 0.24 FALSE INCHIKEY:PLWDMWAXENHPLY-PDBSFCERSA-N C 18H 32O 4 312.2 18.59 Hericenone B 0.719 0.98 0.77 0.46 FALSE HMDB:HMDB36548 C 27H 31NO 4 433.2 16.63 Oleoyl glycine_RT1 0.719 0.99 0.94 0.5 0.73 FALSE HMDB:HMDB13631 C 20H 37NO 3 339.3 23.42 Scilliroside_RT1 0.719 0.98 0.85 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 13.12 24S-OH-7-DHC_RT1 0.719 0.99 0.76 0.2 FALSE INCHIKEY:JZCPTPIGOKTFQQ-ADYUQSCBSA-N C 27H 44O 2 400.3 19.99 Stigmast-22-ene-3,6-dione 0.718 0.73 0.89 0.93 FALSE HMDB:HMDB31931 C 29H 46O 2 426.3 19.12 Dihydroneopterin triphosphate 0.718 0.89 0.81 0.1 FALSE HMDB:HMDB00980 C 9H 16N 5O 13P 3 495 14.22 5-(Amidinoamino)-2-amino-N-(2-naphthyl)pentanamide_RT1 0.718 0.71 0.93 0.59 0.54 FALSE CASNO:13345-48-7 C 16H 21N 5O 299.2 2.02 N-(hexadecanoyl)-deoxysphing-4-enine-1-sulfonate 0.718 0.91 0.8 0.02 FALSE INCHIKEY:SJXHOVSBAHNRQL-TURZORIXSA-N C 34H 67NO 5S 601.5 28.35 Melatonin glucuronide 0.718 0.79 0.86 0.92 FALSE HMDB:HMDB60830 C 19H 24N 2O 8 408.2 8.41 Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine 0.718 0.69 0.91 0.18 FALSE HMDB:HMDB32221 C 15H 31NS 2 289.2 13.36 (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid 0.718 0.8 0.85 0.95 FALSE CASNO:1379792-18-3 C 19H 30O 6 354.2 15.96 gamma-CEHC Glc_RT1 0.718 0.73 0.89 0.59 FALSE INCHIKEY:PZTKNFACMQBZBL-RDBLRTHZSA-N C 21H 30O 9 426.2 2.96 PC(O-18:1(1E)/0:0) 0.718 0.62 0.94 0.01 FALSE INCHIKEY:WBOMIOWRFSPZMC-AZGSXVSQSA-N C 26H 54NO 6P 507.4 1.78 Leu Gly Phe 0.717 0.99 0.98 0.47 0.95 FALSE INCHIKEY:KEVYYIMVELOXCT-KBPBESRZSA-N C 17H 25N 3O 4 335.2 14.26 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT6 0.717 0.74 0.88 0.73 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 38.72 Ketobemidone 0.717 0.97 0.07 FALSE HMDB:HMDB41913 C 15H 21NO 2 247.2 12.89 Hexacosanedioic acid_RT1 0.717 0.98 0.76 0.59 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 0.75 7alpha,8alpha-Dihydroxycalonectrin 0.717 0.73 0.89 0.91 FALSE HMDB:HMDB38916 C 19H 26O 8 382.2 10.55 PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 0.717 0.62 0.94 0.7 FALSE INCHIKEY:GXWJRGLFYSTLKU-AQFYTDKMSA-N C 26H 42NO 9P 543.3 17.64 LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))_RT2 0.716 0.87 0.82 0.08 FALSE HMDB:HMDB10402 C 30H 52NO 7P 569.3 13.44 DMAPP (ammonium salt) 0.716 0.94 0.78 0.83 FALSE CASNO:1186-30-7 C 5H 12O 7P 2 246 11.64 S-Farnesyl Thioacetic Acid 0.716 0.8 0.85 0.43 FALSE CASNO:135784-48-4 C 17H 28O 2S 296.2 11.69 7-Hydroxy-10-(2-hydroxypropan-2-yl)-2,2a,4,7b,13a-pentamethyl-6-oxo-2a,3,4,6,7,7a,7b,8,9,10,11a,12,13,13a-tetradecahydro-2H-oxeto[2',3':1,5]cyclopenta[1,2-h]pyrano[3,2-a]xanthene-3,8-diyl diacetate 0.716 0.96 0.94 FALSE INCHIKEY:MPCIDUFOTGXABA-UHFFFAOYSA-N C 32H 44O 10 588.3 13.05 PG(12:0/0:0) 0.716 0.52 0.99 0.55 FALSE INCHIKEY:IACXMECMZISNLR-DLBZAZTESA-N C 18H 37O 9P 428.2 11.59 13-Deoxydaunorubicin 0.716 0.76 0.87 0.83 FALSE INCHIKEY:XAMIMZAWZUSOPA-JIGXQNLBSA-N C 27H 31NO 9 513.2 9.56 Hydroxylated N-acetyl desmethyl frovatriptan_RT2 0.716 0.7 0.9 0.77 FALSE HMDB:HMDB61151 C 15H 19N 3O 3 289.1 8.26 Cassiastearoptene_RT2 0.715 1 0.72 0.63 0.4 FALSE CASNO:1504-74-1 C 10H 10O 2 162.1 23.26 N-palmitoyl-D-sphingosyl-1-(2-aminoethyl)phosphonate 0.715 0.69 0.9 0 FALSE INCHIKEY:LGELCIQGWFLHHI-WSYRTZMQSA-N C 36H 73N 2O 5P 644.5 28.24 Eriosemaone C 0.715 0.95 0.77 0.68 FALSE INCHIKEY:XFFLLCTVQRLAND-VWLOTQADSA-N C 31H 30O 8 530.2 1.93 3'-Hydroxy-T2-triol 0.715 0.72 0.89 0.18 FALSE HMDB:HMDB34575 C 20H 30O 8 398.2 6.8 Vitamin K1 0.714 0.7 0.89 0.6 FALSE CASNO:84-80-0 C 31H 46O 2 450.3 25.8 2-deoxyecdysone 22-phosphate 0.714 0.62 0.93 0.86 FALSE INCHIKEY:AOKIBCRWTSJHIE-XNSSJAPWSA-N C 27H 45O 8P 528.3 16.13 tachysterol3_RT1 0.714 0.73 0.88 0.69 FALSE INCHIKEY:YUGCAAVRZWBXEQ-FMCTZRJNSA-N C 27H 44O 384.3 16.68 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT4 0.714 0.71 0.88 0.01 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 29.2 (+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 0.713 0.72 0.88 0.8 FALSE INCHIKEY:LCXOKJHEOHVYGG-BYKJYWHHSA-N C 27H 46FNO 419.4 17.6 (+/-)-erythro-Isoleucine_RT5 0.713 0.99 0.74 0.43 FALSE HMDB:HMDB33923 C 6H 13NO 2 131.1 38.94 4-Amino-3-chloro-N-[2-(diethylamino)ethyl]benzamide 0.713 0.68 0.9 0.15 FALSE CASNO:891-60-1 C 13H 20ClN 3O 269.1 19.09 Ala-Glu_RT2 0.713 0.86 0.81 0.33 FALSE CASNO:13187-90-1 C 8H 14N 2O 5 218.1 11.42 Dehydroisocoproporphyrinogen_RT2 0.712 0.96 0.76 0.89 FALSE HMDB:HMDB02242 C 36H 36N 4O 8 652.3 2.03 5-Hydroxy-2,3-dimethoxyphenyl 4-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside 0.712 0.57 0.95 0.46 FALSE INCHIKEY:BQJJPVDDTHRUBT-DGBPOTMESA-N C 19H 28O 13 464.2 2.12 PA(19:3(10Z,13Z,16Z)/0:0)_RT2 0.712 0.7 0.89 0.92 FALSE INCHIKEY:BOUZMDJRRNOZRJ-CGJPJHFBSA-N C 22H 39O 7P 446.2 9.5 Misoprostol (free acid)-d5 0.712 0.66 0.91 0.86 FALSE INCHIKEY:CNWGPXZGIIOYDL-CTASGXJISA-N C 21H 31D 5O 5 373.3 15.55 Gestodene 0.711 0.54 0.97 0.64 FALSE HMDB:HMDB15668 C 21H 26O 2 310.2 12.27 Methyl 3-methyl-1-butenyl disulfide_RT2 0.711 0.92 0.77 0.75 FALSE HMDB:HMDB38890 C 6H 12S 2 148 4.9 Phenylalanyl-Threonine_RT2 0.711 0.54 0.96 0.87 FALSE HMDB:HMDB29005 C 13H 18N 2O 4 266.1 15.93 N-[(4-hydroxyphenyl)methyl]ethoxycarbothioamide 4'-(tri-acetylrhamnoside) 0.71 0.6 0.93 0.7 FALSE HMDB:HMDB31946 C 22H 29NO 9S 483.2 9.82 Thieno[2,3-d]pyrimidin-4-ol 0.71 0.89 0.79 0.08 FALSE CASNO:14080-50-3 C 6H 4N 2OS 152 35.77 Zanthodioline 0.71 0.73 0.86 0.75 FALSE HMDB:HMDB31929 C 16H 19NO 5 305.1 11.47 3alpha,12alpha-Dihydroxy-15-oxo-5beta-chol-8(14)-en-24-oic Acid_RT2 0.71 0.99 0.73 0.82 FALSE INCHIKEY:IQVARJFISHWEFV-BXZRHGNGSA-N C 24H 36O 5 404.3 15.15 CerP(d18:0/16:0) 0.71 0.89 0.79 0.36 FALSE HMDB:HMDB10698 C 34H 70NO 6P 619.5 28.2 Brassilexin 0.71 0.52 0.97 0.42 FALSE HMDB:HMDB39638 C 9H 6N 2S 174 11.48 3-Oxohexadecanoic acid glycerides_RT1 0.709 0.58 0.94 0.74 FALSE HMDB:HMDB39849 C 19H 37O 6 361.3 19.23 24Z-ethylidene-cholest-5-en-3-ol 0.709 0.74 0.86 0.22 FALSE INCHIKEY:OSELKOCHBMDKEJ-HRKULPSGSA-N C 29H 48O 412.4 21.8 Diketospirilloxanthin/ 2,2'-Diketospirilloxanthin 0.709 0.93 0.76 0.79 FALSE INCHIKEY:MNKGOUOMGDXWPK-YDDLGYPNSA-N C 42H 56O 4 624.4 22.71 Colnelenic acid 0.709 0.79 0.83 0.51 FALSE INCHIKEY:OYKAXBUWOIRLGF-VMBRNALUSA-N C 18H 28O 3 292.2 22.94 Dichloroacetic acid 0.708 0.93 0.17 FALSE INCHIKEY:JXTHNDFMNIQAHM-UHFFFAOYSA-N C 2H 2Cl 2O 2 127.9 2.25 Ceanothenic acid 0.708 0.62 0.91 0.79 FALSE HMDB:HMDB36850 C 29H 42O 4 454.3 19.25 3,4-Dihydroxy-tamoxifen 0.707 0.82 0.81 0.81 FALSE HMDB:HMDB61087 C 26H 29NO 3 403.2 19.25 N-Acetylphenylalanylvaline 0.707 0.93 0.23 FALSE CASNO:38184-71-3 C 16H 22N 2O 4 306.2 22.4 Dammaradienol 0.707 0.74 0.85 0.29 FALSE HMDB:HMDB35611 C 30H 50O 426.4 23.57 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine_RT1 0.706 0.62 0.91 0.44 FALSE INCHIKEY:BJPPZTDOLXZUSK-FRVQLJSFSA-N C 26H 43NO 9S 545.3 12.94 15beta-hydroxycholestene _RT2 0.706 0.73 0.85 0.92 FALSE INCHIKEY:KKIKOXDIBFWEEX-JLKOBJEXSA-N C 27H 46O 2 402.3 19.72 2,3-Epoxymenaquinone 0.706 0.67 0.88 0.96 FALSE HMDB:HMDB60359 C 21H 24O 3 324.2 13.1 1-(3-Methylbutanoyl)-6-apiosylglucose 0.706 0.69 0.87 0.22 FALSE HMDB:HMDB39953 C 16H 28O 11 396.2 11.89 farnesyl triphosphate 0.706 0.54 0.95 0.48 FALSE INCHIKEY:QIOOKVHMPPJVHS-YFVJMOTDSA-N C 15H 29O 10P 3 462.1 1.68 Methyl 4-chloro-1H-indole-3-acetate_RT1 0.706 0.62 0.91 0.02 FALSE HMDB:HMDB32937 C 11H 10ClNO 2 223 31.29 4-Chloro-8-fluoroquinazoline 0.705 0.62 0.9 0.82 FALSE CASNO:124429-27-2 C 8H 4ClFN 2 182 35.16 6-Hydroxypentadecanedioic acid 0.705 0.97 0.73 0.64 FALSE HMDB:HMDB31885 C 15H 28O 5 288.2 4.31 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT1 0.705 0.77 0.83 0.79 FALSE INCHIKEY:HFACBAJBHOSYOZ-YXGZRXAKSA-N C 27H 28O 10 512.2 12.75 LysoPC(20:4(8Z,11Z,14Z,17Z)) 0.704 0.65 0.89 0.52 FALSE HMDB:HMDB10396 C 28H 50NO 7P 543.3 12.04 4-sec-Butylmorpholine 0.704 0.99 0.99 0.42 0.95 FALSE CASNO:67061-36-3 C 8H 17NO 143.1 15.53 Lys Thr Ser Asp 0.703 0.91 0.52 FALSE INCHIKEY:JYOIRFRMXDVTJD-XPCJQDJLSA-N C 17H 31N 5O 9 449.2 9.77 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 0.703 0.76 0.83 0.61 FALSE HMDB:HMDB60316 C 16H 18N 2O 9S 414.1 2.14 4-Amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol 0.703 0.87 0.73 0.63 0.89 FALSE CASNO:36209-49-1 C 9H 10N 4OS 222.1 1.34 Euchrenone b4 0.702 0.9 0.76 0.62 FALSE INCHIKEY:HEWXGYZXVVKVLP-UHFFFAOYSA-N C 27H 28O 7 464.2 15.83 Ile Val Ser Lys 0.702 0.91 0.04 FALSE INCHIKEY:ORZPZBUQJWBMAX-QXKUPLGCSA-N C 20H 39N 5O 6 445.3 12.41 6E,8E,12E,14E-Hexadecatetraen-10-ynoic acid 0.702 0.97 0.72 0.88 FALSE INCHIKEY:PQEDBXYGXRUDBS-BDPLZKCDSA-N C 16H 20O 2 244.1 14.05 L-Alaninamide, N-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-methyl-L-valyl-N-(2-aminoethyl)- 0.702 0.91 0.49 FALSE CASNO:187034-31-7 C 19H 37N 5O 5 415.3 12.86 Oenanthoside A 0.702 0.62 0.9 0.52 FALSE HMDB:HMDB35441 C 16H 20O 8 340.1 24.26 8-Acetyl-T2 tetrol 0.702 0.69 0.86 0.57 FALSE HMDB:HMDB36160 C 17H 24O 7 340.2 1.92 9-tridecynoic acid 0.702 1 0.71 0.15 FALSE INCHIKEY:IRTOCVRQBHTLDD-UHFFFAOYSA-N C 13H 22O 2 210.2 23.35 6-Aminosaccharin 0.701 0.67 0.84 0.62 0.77 FALSE CASNO:22094-62-8 C 7H 6N 2O 3S 198 34.98 beta-oxymorphol_RT2 0.701 0.73 0.84 0.18 FALSE HMDB:HMDB61076 C 17H 21NO 4 303.1 14.43 Gentamicin_RT2 0.701 0.9 0.33 FALSE HMDB:HMDB14936 C 21H 43N 5O 7 477.3 12.95 PA(18:3(6Z,9Z,12Z)/0:0)_RT1 0.7 0.64 0.88 0.82 FALSE INCHIKEY:KWFUSJZUJLGPTO-ZJVPVJIZSA-N C 21H 37O 7P 432.2 11.43 N,N-Diallyl-N'-phenylthiourea 0.7 0.71 0.84 0.05 FALSE CASNO:92109-75-6 C 13H 16N 2S 232.1 12.25 METABOLITES_END #END