#METABOLOMICS WORKBENCH tdhorvath_20250728_175958 DATATRACK_ID:6224 STUDY_ID:ST004088 ANALYSIS_ID:AN006777 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 NEGATIVE MS:MS_COMMENTS Non-targeted metabolomics experiments were performed using negative 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 -2,500 V (negative 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 Neg_S5 Neg_S4 Neg_S6 Neg_S3 Neg_S1 Neg_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 L-Glutamate 307005000 329967200 1646267000 225215500 4133285 364447500 L-Glutamate 205925500 225647600 1553618000 174164300 1411750 166238900 Taurine 7432612 79616290 39181540 22774040 2721535 167711400 D-Aspartic acid 101079600 103303800 92649410 51051530 2721535 192528600 N-Acetylserine_RT1 203221700 222268100 1526131000 172411600 1411750 162708200 N-Methyl-D-aspartic acid 205925500 225647600 1553618000 174164300 1411750 163992000 Diglykokoll 93647070 24703010 53467900 28277490 Missing Value 29520670 strychnine N-oxide 109980300 43248450 173526800 40346320 Missing Value 42057570 Amoxicillin 280535300 228426000 1459540000 188620100 1411750 182915700 dimethadione_RT1 16333360 18545440 120058900 12068870 Missing Value 10290050 (R)-b-aminoisobutyric acid 2703671 3379459 27487610 1752600 Missing Value 1283853 Succinyladenosine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 976856 Asn His Val_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2246837 Cluster of Hydroxyphenyllactic acid 99516420 510864100 43652770 87056310 83465840 121846900 Hydroxyphenyllactic acid 98769360 510517500 43652770 83496640 83465840 121846900 Maltol propionate_RT1 97350140 501576800 43428370 82691600 82612470 120349500 3,4-Dihydroxyphenylpropanoate 98769360 509956200 43652770 83496640 83465840 121846900 Laurencione diacetate_RT1 95537230 491502200 43013990 82691600 81331230 120349500 Herierin IV_RT1 747007 345963 Missing Value 3559654 Missing Value Missing Value cis-p-Coumaric acid 1812902 10074430 414371 Missing Value 1281199 Missing Value 4-Hydroxy-3-methoxybenzenemethanol 1419282 8379540 224389 804996 853379 1497367 Methyl 2-hydroxy-4-methoxybenzoate 99516420 510302300 43652770 87056310 83465840 121846900 Cluster of D-Phenyllactic acid 89573380 264798500 209921000 105271400 16056640 79413830 D-Phenyllactic acid 89573380 264798500 209921000 105271400 16056640 79413830 4-Ethoxybenzoic acid 88302970 260162100 206496500 103932000 16056640 78496150 (+/-)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol_RT2 83627110 245072500 194423100 98426830 15811750 74233550 Gentiatibetine_RT3 4675873 15089880 12073470 5505231 244895 4262650 Lentialexin 1270475 4636377 3424588 1339309 Missing Value 917650 Cluster of (S)-2-Hydroxyglutarate 61870670 174209400 104057600 47904470 36176250 87045890 (S)-2-Hydroxyglutarate 61870670 174209400 104057600 47904470 36176250 87045890 D-2-Hydroxyglutaric acid 61870670 171502700 103627100 47904470 36176250 87045890 L-Xylonate_RT2 49779450 144579800 87720470 41194980 30950510 73659380 L-4-Hydroxyglutamate semialdehyde_RT2 12091230 26922700 15906630 6709493 5225745 13386530 Cluster of N-Acetylneuraminic Acid_RT2 112085400 17240050 218233100 1576811000 1334459000 470200600 N-Acetylneuraminic Acid_RT2 112085400 17240050 218233100 1576811000 1334459000 470200600 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT1 Missing Value 16057340 1891473 16999900 6472035 1803739 Asp Gly His_RT3 112085400 1182702 216341700 1559809000 1327987000 468397100 Cluster of N-Acetylvaline_RT1 832988600 450145300 778550600 745859200 762594600 683327800 N-Acetylvaline_RT1 832988600 450145300 778550600 745859200 762594600 682086400 Swainsonine Missing Value 2045880 5852901 51104 Missing Value 1883964 Turicine_RT1 832988600 448099900 772696700 745808400 762594600 681444200 Sarcosine ethyl ester Missing Value 2045880 5852901 51104 Missing Value 642422 Hexanoylglycine Missing Value Missing Value Missing Value Missing Value Missing Value 1241543 Cluster of .beta.-D-Allose 338506300 128288500 182285300 188372200 545820800 424984600 .beta.-D-Allose 338506300 126339900 182285300 188372200 544317400 424807300 D-Glucose 316558500 119149400 173025300 182595400 518988200 407685100 Allose 300305200 113795400 164819900 177849800 497271200 394347900 2S-hydroxyadipic acid_RT1 61135040 25580350 24555630 19107450 90374040 51019480 3-Hydroxy-4-methoxy-2,3-dihydropyran-6-one_RT1 21948170 7190508 9260110 5776837 25329240 17122150 Fructosamine_RT1 39186870 18389840 15295520 13330620 65044770 33897340 4-Hydroxy-2-pyrrolidinecarboxylic acid 16252810 5354057 8205561 4745640 21717130 13337340 6-amino-5[N-methylformylamino]-1-methyluracil 261118500 95405460 149524100 164519000 432226800 360450500 Levoglucosan_RT1 77387860 32882940 32761170 23853100 113594400 64533730 Cluster of Indolelactic acid 13896100 241337400 27783480 50276270 47818130 34402660 Indolelactic acid 13896100 241337400 27783480 50276270 47818130 34402660 Dioxacarb_RT2 13896100 239584300 27783480 50276270 47818130 34402660 Cluster of D-Tryptophan 33009000 72447670 122901400 76251920 33215290 282539000 D-Tryptophan 33009000 72447670 122901400 76251920 33215290 282539000 DL-Tryptophan 32529770 69956820 116550500 73266890 32933600 251555500 11,13-Dihydrotaraxinic acid glucosyl ester 479254 2490883 6350882 2985038 281693 30983290 Cluster of 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel- 32647630 32660110 22819940 27701600 32526770 28084880 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel- 30454850 29235780 21946600 27512010 32526770 28084880 5-Ethyl-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile 31907370 31960910 21464010 27060620 31811590 27602780 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol_RT1 29714610 28536580 21464010 26871020 31811590 27602780 Tandutinib 2192757 3424329 873352 189615 Missing Value Missing Value Acetyl-D-carnitine 2192757 3424329 Missing Value 189615 Missing Value Missing Value Pro Gly Met Ile Lys Missing Value Missing Value 873352 Missing Value Missing Value Missing Value Ethyl 3-piperidinecarboxylate 740249 699212 482576 640991 715188 482079 Cluster of 2-Fucosyllactose 929022300 142317500 441283000 94641340 992949700 418922100 2-Fucosyllactose 437347100 2724133 55377920 5764546 159690300 121882800 Panglimycin E 908808200 127882300 57259590 18665740 131471500 217445200 1,3-Cyclobutanedicarboxylic acid, 2,4-bis(4-hydroxyphenyl)-, 1-methyl ester 249852200 155719 1540197 Missing Value Missing Value 25751350 Melibiose 249852200 Missing Value Missing Value Missing Value Missing Value 25751350 Lactose 248752900 Missing Value 5749527 Missing Value Missing Value 28920540 Maltose 1099183 Missing Value 5749527 Missing Value Missing Value 9155264 Methyl 2-[(6,7-dihydroxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)oxy]-4-hydroxy-3-(methoxymethyl)-6-methylbenzoate 908808200 127726600 49969850 18665740 131471500 213096400 7-[3,5-Dihydroxy-4-(4-hydroxyphenyl)-2-methoxyphenyl]-3-methoxy-3,4-dihydrooxepine-2,5-dione 723816800 123939900 32115790 18364170 88957000 153720300 12a-HYDROXY-5-DEOXYDEHYDROMUNDUSERONE Missing Value Missing Value 1521153 509430 Missing Value 4233936 Ferulic acid dilactone 724916000 123939900 30594670 17854750 88957000 153006400 Digitoxic acid_RT1 428469400 2618742 17835140 Missing Value 42046990 79838280 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid Missing Value 1730169 1521153 811001 Missing Value 2927259 3,3'-Dihydroxychalcone 904632900 125710900 48429780 17854750 131004100 208868900 N-Acetylneuraminic Acid_RT1 1859164 13482170 Missing Value 44763120 12748110 12489780 N-Alpha-acetyllysine 248752900 882468 Missing Value 811001 Missing Value 23414350 Cys-Thr 1099183 882468 Missing Value 811001 Missing Value 3649072 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- 180816200 2618742 17835140 Missing Value 42046990 60073010 (+)-Wikstromol 429843500 2618742 19356300 Missing Value 42046990 86190350 (-)-Hydroxymatairesinol 428744300 2618742 19356300 Missing Value 42046990 83724120 Diffractaic acid_RT1 655056000 126558400 48429780 17854750 131004100 188515000 Leucrose 1099183 Missing Value Missing Value Missing Value Missing Value 3519888 3-Hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl .beta.-D-glucopyranoside 181091200 2618742 17835140 Missing Value 42046990 63958910 MUNDOSERONE Missing Value Missing Value 1521153 Missing Value Missing Value 1053691 4'-Hydroxywarfarin 248752900 Missing Value Missing Value Missing Value Missing Value 23285160 (2E)-2-Cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide_RT2 9363525 13587560 7406608 46749340 26128260 29768330 6-(4-Morpholinyl)-1H-purine Missing Value 1038187 1540197 811001 Missing Value 1182875 Tyr-Thr-OH 1099183 Missing Value Missing Value Missing Value Missing Value 3752649 TyrMe-Ser-OH 274915 Missing Value Missing Value Missing Value Missing Value 5172356 Fucosyllactose_RT1 1373252 Missing Value 30136190 3778340 104263200 24765820 D-Glucoheptose 475064000 123092000 30594670 17854750 88957000 126564300 3,2'-Dihydroxychalcone 249852200 Missing Value Missing Value Missing Value Missing Value 24697660 2',4'-Dihydroxychalcone 1099183 Missing Value Missing Value Missing Value Missing Value 13757280 2',5'-Dihydroxychalcone 5274564 1133267 18896 Missing Value 467387 3170935 2,3-bis-(4-Hydroxyphenyl)propionitrile 476163700 123092000 30594670 17854750 88957000 129030400 Mannitol_RT2 183892300 3752011 17854050 Missing Value 42514420 58311570 Distichonic acid A_RT2 Missing Value Missing Value 5749527 Missing Value Missing Value 5635379 3-O-a-L-Fucopyranosyl-D-glucose_RT1 7504362 105392 7406608 1986205 13380170 17278530 Solerol_RT1 248752900 Missing Value Missing Value Missing Value Missing Value 22231470 Alpha-D-Fucose 432644600 3752011 17854050 Missing Value 42514420 80543000 His Gly Gly_RT1 Missing Value Missing Value Missing Value 509430 Missing Value 3180241 B-Trisaccharide 441522400 3857400 55396840 5764546 160157700 122587400 Alanyl-Valine_RT2 Missing Value 882468 Missing Value 811001 Missing Value 1182875 Asp Ile Thr_RT1 Missing Value Missing Value 9288785 Missing Value Missing Value Missing Value Butoxycarboxim 1099183 Missing Value Missing Value Missing Value Missing Value 2466195 2-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}nicotinonitrile_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1053691 3R-hydroxy-isobutyric acid 4175385 1133267 18896 Missing Value 467387 704740 4-(3a,6a-Dihydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenyl .beta.-D-glucopyranoside_RT1 437672800 2618742 355027100 24938520 773134600 206679400 3-(4,5-Diphenyl-1H-imidazol-2-yl)phenol Missing Value 847702 1521153 Missing Value Missing Value 457930 2',3',5'-Triacetyl-5-azacytidine Missing Value Missing Value Missing Value Missing Value Missing Value 11291080 6-Methyltetrahydropterin_RT1 179717000 2618742 17835140 Missing Value 42046990 57606800 3-Fucosyllactose 1373252 Missing Value 30136190 3778340 104263200 25819520 Pelanserin 248752900 Missing Value 9288785 Missing Value Missing Value 22231470 9-(Tetrahydro-2-furyl)adenine_RT1 Missing Value 155719 1540197 Missing Value Missing Value Missing Value Thr-Tyr-OH Missing Value Missing Value Missing Value Missing Value Missing Value 1286455 Cluster of 8-Hydroxyquinoline-5-carboxylic acid 4154400 6248378 11431810 3481682 25562 20035260 8-Hydroxyquinoline-5-carboxylic acid 4154400 6248378 11431810 3481682 25562 20035260 1-Nitronaphthalene-7,8-oxide 3035583 4658364 8721005 3481682 25562 15464230 Cluster of L-Fucitol_RT1 61391180 3991001 17433880 11997460 Missing Value 371475400 L-Fucitol_RT1 61391180 3991001 17433880 11997460 Missing Value 371475400 (R)-mevalonate 180574 Missing Value Missing Value Missing Value Missing Value 3363184 Simazine hydroxy 61210600 3991001 17433880 11997460 Missing Value 368112000 Cluster of 3-Ketofusidic acid 34740290 3708283 4594816 Missing Value Missing Value 452702 3-Ketofusidic acid 34740290 3708283 4594816 Missing Value Missing Value 452702 14S-HpDHA 33667300 2467706 Missing Value Missing Value Missing Value Missing Value PG(P-18:0/0:0) Missing Value 445881 Missing Value Missing Value Missing Value Missing Value LTB4 ethanol amide_RT1 1072964 794693 4594816 Missing Value Missing Value 452702 Cluster of Malic acid 29358500 23838020 91208100 Missing Value Missing Value 14803210 Malic acid 29358500 23838020 91208100 Missing Value Missing Value 14803210 Tetrahydro-2-methyl-2-thiophenethiol 28761800 23822870 87796680 Missing Value Missing Value 14803210 Ethyl nitroacetate_RT2 596707 15151 3411450 Missing Value Missing Value Missing Value Cluster of 2-Carbamoylpyridine-3-carboxylic acid Missing Value Missing Value 45937270 Missing Value Missing Value Missing Value 2-Carbamoylpyridine-3-carboxylic acid Missing Value Missing Value 45937270 Missing Value Missing Value Missing Value 6-Amino-5-formyl-1,3-dimethyluracil Missing Value Missing Value 42045930 Missing Value Missing Value Missing Value Isonicotinamide Missing Value Missing Value 3891363 Missing Value Missing Value Missing Value Cluster of Asp Ala His Asp 2987845 808138 15666690 880147 Missing Value 4602557 Asp Ala His Asp Missing Value 772819 9095649 Missing Value Missing Value 4602557 2-(.beta.-D-Glucopyranosyloxy)-4-(prop-2-en-1-yl)phenyl .beta.-D-glucopyranoside 2987845 35319 7724007 880147 Missing Value Missing Value 2-Hydroxy-4-(prop-2-en-1-yl)phenyl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside Missing Value Missing Value 5365538 Missing Value Missing Value Missing Value Syringaldehyde_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2420792 Ethiin_RT2 Missing Value Missing Value 4212578 Missing Value Missing Value Missing Value Acerosin Missing Value 772819 7942691 Missing Value Missing Value 2181765 2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID 2987845 35319 2358469 880147 Missing Value 2420792 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside Missing Value Missing Value 1152961 Missing Value Missing Value Missing Value Cluster of (2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 11706590 9497153 7609527 365855 133107 677110 (2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 11706590 9497153 7609527 365855 133107 677110 2'-Hydroxy-3-methoxychalcone 10806030 9497153 6713406 365855 Missing Value 126129 4-Fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid 10592600 9497153 7609527 365855 133107 677110 Met-Ser 1113984 Missing Value Missing Value Missing Value Missing Value Missing Value L-Cystine 900559 Missing Value 896123 Missing Value 133107 550981 Alanyl-Glycine_RT2 9692044 9497153 6713406 365855 Missing Value 126129 Leucinic acid 175391700 556959800 1024987000 113640800 30244750 254344400 Succinic acid_RT1 316612000 718677400 1008957000 269312100 450130500 1444307000 Cluster of Ile Phe Missing Value 2420249 12843690 Missing Value Missing Value 111552 Ile Phe Missing Value 2420249 12843690 Missing Value Missing Value 111552 FENSPIRIDE Missing Value 1544297 7992546 Missing Value Missing Value 89411 Cluster of 4-Deoxyerythronic acid_RT1 172614300 80914390 76347340 289206700 180144100 195908900 4-Deoxyerythronic acid_RT1 116823900 36903060 39283800 122634500 95162960 102578400 N-Acetyl-D-glucosamine 172614300 80914390 76347340 289206700 180144100 195908900 N-Gluconyl ethanolamine_RT1 55790480 44011300 37063530 166571800 84981170 93330510 2-Methyl-3-oxopropanoic acid_RT1 26761220 7559911 9695631 18769560 23298460 25881850 Cluster of Suberohydroxamic acid 914659 1506739 8515350 Missing Value 153056 Missing Value Suberohydroxamic acid 914659 1506739 8515350 Missing Value 153056 Missing Value Ala-Pro Missing Value Missing Value 707183 Missing Value Missing Value Missing Value Isoleucyl-Glycine_RT1 914659 1506739 7808166 Missing Value 153056 Missing Value 2,3-Dihydroxy-2-methylbutanoic acid 2975147 4413261 2890343 155134800 898489 730921300 Cluster of 7-Sulfocholic acid_RT3 51899790 111563100 282763700 Missing Value 44524900 342057900 7-Sulfocholic acid_RT3 35211170 54504820 137840100 Missing Value 25577490 159692400 Prednicarbate_RT3 16688610 57058390 146040300 Missing Value 18947410 195420400 Methyl angolensate_RT2 16688610 57058390 144923400 Missing Value 18947410 182365400 (R)-1-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside]-1,3-octanediol_RT1 35211170 54504820 136723200 Missing Value 25577490 146637600 Lys Gly Ala Cys Lys_RT3 Missing Value Missing Value 1117033 Missing Value Missing Value 13054700 3-Oxocholic acid_RT2 Missing Value 257935100 73116290 1383528 Missing Value 118810000 PE(16:0/0:0)_RT2 Missing Value Missing Value 229746500 668879 Missing Value Missing Value Cluster of Glutarylglycine_RT4 5741780 4825611 21081 11612640 Missing Value 3705759 Glutarylglycine_RT4 5741780 4825611 21081 11612640 Missing Value 3705759 Tetrahydrodipicolinate_RT2 3200934 2632614 21081 6552222 Missing Value Missing Value (R)-dihydrolipoamide 2540848 2192996 Missing Value 5060419 Missing Value 3705759 Cluster of N-Acryloylglycine_RT2 36497690 58478330 189642200 10962920 2050211 12842000 N-Acryloylglycine_RT2 35322770 58478330 189642200 10962920 2050211 12842000 Isocitrate 9562076 Missing Value Missing Value Missing Value Missing Value Missing Value Nitrilotriacetic acid 28110510 58478330 189642200 10962920 2050211 12842000 N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT3 26935590 58478330 189642200 10962920 2050211 12842000 2,5-Dioxopentanoate_RT2 8387161 Missing Value Missing Value Missing Value Missing Value Missing Value Diketogulonic acid 1174908 Missing Value Missing Value Missing Value Missing Value Missing Value Pantothenic Acid 14617660 46449930 201425900 21638330 14261250 80285890 Cluster of Asparagoside B_RT3 2465561 Missing Value Missing Value Missing Value Missing Value Missing Value Asparagoside B_RT3 2465561 Missing Value Missing Value Missing Value Missing Value Missing Value Antibiotic X 14889C_RT3 1992483 Missing Value Missing Value Missing Value Missing Value Missing Value Jurubine 473079 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of D-erythro-L-galacto-Nonulose_RT1 7062152 4635878 Missing Value Missing Value 5109802 Missing Value D-erythro-L-galacto-Nonulose_RT1 5973894 3737004 Missing Value Missing Value Missing Value Missing Value Glu His 1088261 898873 Missing Value Missing Value 5109802 Missing Value 3,4-Dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one 2312183 4635878 Missing Value Missing Value Missing Value Missing Value Gly Gly His_RT3 1223922 3737004 Missing Value Missing Value Missing Value Missing Value Cluster of Andromedotoxin 6637008 652091 33875 2759760 Missing Value 4557986 Andromedotoxin 6637008 652091 33875 2759760 Missing Value 4557986 6-Ketomyristic acid 1381659 Missing Value Missing Value 2759760 Missing Value 4557986 (3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol_RT1 5255349 652091 33875 Missing Value Missing Value Missing Value Hypoxanthine 17680200 39914130 101768200 15560200 7480711 91720460 Uric acid 217118400 25373410 4945455 40154260 82401 1208329 Cluster of ponasterone A_RT2 1558703 1144338 2151341 Missing Value Missing Value 836072 ponasterone A_RT2 1558703 1144338 2151341 Missing Value Missing Value 836072 Ecdysone_RT3 Missing Value 1144338 2151341 Missing Value Missing Value 836072 Difenoxuron_RT2 1558703 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Hydroxy-2-methylbutyric acid 39364800 131096200 202581000 46444470 4660860 7807077 Cluster of Hetacillin 76874 4223498 8990019 4315127 Missing Value 7178383 Hetacillin 76874 4223498 8990019 4315127 Missing Value 7178383 SU 6656 76874 4223498 8990019 4315127 Missing Value 5353669 Nisoldipine Missing Value 845731 Missing Value Missing Value Missing Value Missing Value Ethyl {[4-(acetylamino)benzoyl]amino}acetate_RT3 76874 3377764 8990019 4315127 Missing Value 5353669 Isovalerylalanine_RT4 Missing Value Missing Value Missing Value Missing Value Missing Value 1824712 Cluster of 4-Pyridoxic acid 2499691 1826782 5427425 Missing Value Missing Value 1721364 4-Pyridoxic acid 2499691 1826782 5427425 Missing Value Missing Value 1721364 3-Methoxy-4-nitrobenzenemethanol_RT1 223442 64167 552281 Missing Value Missing Value Missing Value Methyl 1-methylpyrrole-2-carboxylate_RT1 2276249 1762616 4875143 Missing Value Missing Value 1721364 Cluster of N-Glycolylneuraminic acid 487822 Missing Value 6236699 Missing Value Missing Value 17012020 N-Glycolylneuraminic acid 487822 Missing Value 6236699 Missing Value Missing Value 17012020 5-L-Glutamyl-taurine 487822 Missing Value 6236699 Missing Value Missing Value 22080 3-O-alpha-D-Glucopyranuronosyl-D-xylose_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 16989950 Cluster of Arg Thr Asp Arg_RT1 Missing Value Missing Value 681957 Missing Value Missing Value 190101300 Arg Thr Asp Arg_RT1 Missing Value Missing Value 681957 Missing Value Missing Value 190101300 Glycochenodeoxycholate-3-sulfate_RT1 Missing Value Missing Value 681957 Missing Value Missing Value 180150000 Cluster of Blood Group H Disaccharide 10441180 19595 372452 Missing Value Missing Value 186279 Blood Group H Disaccharide 3359865 19595 372452 Missing Value Missing Value 186279 Unguinol 10441180 19595 372452 Missing Value Missing Value 186279 Muscimol 2483725 Missing Value Missing Value Missing Value Missing Value Missing Value Rutinose 876141 19595 372452 Missing Value Missing Value 186279 Cluster of .beta.-D-Glucopyranosiduronic acid, 5-[3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]pentyl 10693000 2150196 Missing Value Missing Value Missing Value Missing Value .beta.-D-Glucopyranosiduronic acid, 5-[3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]pentyl 10693000 2150196 Missing Value Missing Value Missing Value Missing Value Leu Trp Trp_RT1 Missing Value 2150196 Missing Value Missing Value Missing Value Missing Value Oxypurinol 54006220 85666730 209790600 36870860 14509870 145832600 2-Isobutyl-1,3-dioxo-2,3-dihydro-1H-Isoindole-5-carboxylic acid Missing Value 520387 6976483 Missing Value Missing Value Missing Value Cluster of Glu Gln Asn_RT1 71089540 12712360 22236520 30713280 67151750 76359240 Glu Gln Asn_RT1 66051460 7290466 16698820 14122600 59301350 54674690 2-[7-Acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid 5466976 6436221 6015155 17340200 7850365 24478530 Asp Thr His 428884 1014327 477473 749516 Missing Value 2793961 1-Methylguanosine 4251204 5421892 4373447 13368040 7231686 8340273 [1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2,3-dimethyl-5-[[[(1S)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1H-indol-1-yl]methyl]- Missing Value Missing Value Missing Value Missing Value 618677 Missing Value Glu Asn Glu_RT1 65622580 6276142 16221360 13373090 59301350 51880710 Cluster of Gliclazide 630386 1112176 3143370 261364600 658758 3024329 Gliclazide 617919 1112176 3143370 1212027 658758 783770 2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT1 617919 494952 145181 261364600 658758 783770 Nb-Feruloyltryptamine 12467 617224 2998190 Missing Value Missing Value 2240558 N-FORMYLMETHIONYLPHENYLALANINE 617919 494952 145181 1212027 658758 783770 Avenic acid A Missing Value 617224 2998190 Missing Value Missing Value Missing Value N-Acetylglutamic acid 18207530 28486370 254213200 25440560 Missing Value 42205870 Cluster of Gln Asp Asn 1381421 159526 732746 8975738 1905422 10618170 Gln Asp Asn 1381421 159526 732746 8975738 1905422 10618170 Asn Asp Glu 483455 Missing Value Missing Value 6186571 1905422 3927737 Niazimicin A 897965 159526 732746 2789168 Missing Value 6690440 Cluster of Vicenin 2 1953916 6830637 21590790 5765280 389631 10437370 Vicenin 2 1953916 6830637 21590790 5765280 389631 10437370 Kuwanon Z Missing Value Missing Value 1829036 Missing Value Missing Value Missing Value Cluster of Phe Tyr 14414360 13238550 202422200 9970191 6511730 95954780 Phe Tyr 13031860 13082070 23993710 6427979 6511730 29328960 Tyr Phe 10167660 8120872 5125513 4876486 5580849 4338033 Metolachlor ESA 10064980 8120872 4446222 4876486 5580849 2349291 2-Hydroxy-4-imino-2,5-cyclohexadienone 129625 156486 802365 Missing Value Missing Value 1708768 Maleic hydrazide 2864192 4961199 18868190 1551491 930880 24990920 4-(3a,6a-Dihydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenyl .beta.-D-glucopyranoside_RT2 13027760 13238550 202422200 9970191 6511730 95954780 1,4-Dithiane 8678366 8120872 4446222 4876486 5580849 2349291 5,7-Dihydroxy-6-C-methylflavanone 7-xylosyl-(1->3)-xyloside 1252883 Missing Value 177626200 3542207 Missing Value 64917060 PS(18:0/0:0) Missing Value 757532 5386238 Missing Value Missing Value 99250610 Khelloside_RT1 2763638 5310674 Missing Value 3646501 Missing Value 2890207 Myoinositol_RT2 Missing Value Missing Value 4169567 217266700 43455170 6352507 N-Acetyl-D-phenylalanine 2390507 7310955 61229690 6460605 545663 16354110 Gamma-Glu-Leu_RT1 23998140 Missing Value 57267010 10313110 19378 Missing Value 3-Oxocholic acid_RT3 Missing Value 27999400 82520820 Missing Value Missing Value 19117840 Cluster of 4-(1H-Indol-3-yl)-1-(morpholin-4-yl)butan-1-one_RT2 3322736 Missing Value Missing Value Missing Value 1102036 Missing Value 4-(1H-Indol-3-yl)-1-(morpholin-4-yl)butan-1-one_RT2 2171120 Missing Value Missing Value Missing Value 1102036 Missing Value 1-(4-Phenoxyphenyl)piperazine 1151615 Missing Value Missing Value Missing Value 1102036 Missing Value Cluster of Ser-Leu-OH 764065 5548626 405826 40970 Missing Value 1786552 Ser-Leu-OH 764065 5548626 405826 40970 Missing Value 1786552 Thr-Val-OH Missing Value 1929330 Missing Value Missing Value Missing Value Missing Value 2-(Hydroxymethyl)-5-methoxy-4H-pyran-4-one_RT1 764065 3619293 405826 40970 Missing Value 1786552 1,7-Dimethyluric acid_RT2 48245880 9045982 Missing Value 19637040 Missing Value 15801660 Khelloside_RT2 Missing Value 7281043 Missing Value Missing Value 3170587 21518560 PE(16:0/0:0)_RT1 5834320 22145470 27009000 Missing Value 6418141 10007560 Cluster of [4-(2-Fluorobenzyl)piperazin-1-yl](2-fluorophenyl)methanone_RT1 5181678 2245705 2132813 Missing Value 3456395 16474190 [4-(2-Fluorobenzyl)piperazin-1-yl](2-fluorophenyl)methanone_RT1 5181678 705494 2132813 Missing Value 3456395 16474190 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate_RT1 5181678 1540212 2132813 Missing Value 3456395 16474190 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT1 3595884 Missing Value Missing Value Missing Value 2189255 Missing Value TDP-2_RT4 1585792 1540212 2132813 Missing Value 1267137 16474190 Asn Thr Thr_RT1 1585792 705494 2132813 Missing Value 1267137 16474190 2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid Missing Value Missing Value Missing Value Missing Value Missing Value 4402648 Cluster of Decarboxy-Norlobaric Acid Missing Value 1255955 Missing Value Missing Value 1338800 1601535 Decarboxy-Norlobaric Acid Missing Value 1255955 Missing Value Missing Value 1338800 1601535 Ambrettolic acid Missing Value Missing Value Missing Value Missing Value 923862 Missing Value 1-[(3R)-2-Keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(m-tolyl)urea_RT1 Missing Value 1255955 Missing Value Missing Value 414939 1601535 Oxoglutaric acid 5316718 892511 175870700 5395454 Missing Value 1657083 Paracetamol sulfate Missing Value Missing Value Missing Value 34819030 Missing Value 7328129 6'-Sialyllactose Missing Value Missing Value Missing Value 55695610 182298900 Missing Value Cluster of Protubonine A 27795130 20274190 36161200 15373990 4791568 69512350 Protubonine A 13632210 12191900 19277870 9363494 1102236 26742430 JWH 018 6-hydroxyindole metabolite 9517163 3937426 1474551 7942639 3503209 23111120 Methanone, (4-hydroxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)- 9008002 5124168 3853505 8139555 3503209 23135720 1-(Malonylamino)cyclopropanecarboxylic acid 863172 3255124 10852900 338244 Missing Value 24586 Glu Thr Ser_RT1 4743999 Missing Value 117705 Missing Value 186124 19634240 Chitobiose_RT1 Missing Value Missing Value Missing Value 2569441 Missing Value Missing Value L-.beta.-Homoserine_RT1 12259880 10123520 10803930 6652716 1102236 26742430 Cilastatin 1182947 589798 Missing Value 2569441 Missing Value Missing Value Aspartylglycosamine_RT1 5141345 2651013 11553600 440390 186124 19634240 (.+/-.)-JWH 018 N-(2-hydroxypentyl) metabolite 8334213 3347629 1474551 7942639 3503209 23111120 L-Homoserine 12657220 12774540 22239840 7093111 1102236 26742430 3-(1H-Benzimidazol-2-yl)-7-methoxy-2H-chromen-2-one 12273460 10430630 12280150 6652716 1102236 26742430 Ser Asp Ala_RT1 13585 307110 1476216 Missing Value Missing Value Missing Value 4,5-Difluoro-2-methoxybenzonitrile 189387 1478584 8473939 141333 Missing Value Missing Value Cluster of Jasminoside 6554014 8272175 13005490 6351530 2512651 15016360 Jasminoside 6554014 8272175 13005490 6351530 2512651 15016360 Gulonic acid_RT1 5660264 8242673 12078730 6351530 Missing Value 12482510 Eleuthoside B 893750 29501 926754 Missing Value 2512651 2533850 Cluster of Ibuprofen .beta.-D-glucuronide 17581 1003826 10818490 39714 Missing Value 5930539 Ibuprofen .beta.-D-glucuronide Missing Value 1003826 10818490 Missing Value Missing Value 3875727 JWH 200 7-hydroxyindole metabolite Missing Value 1003826 Missing Value Missing Value Missing Value 1337184 JWH 015-d7 17581 Missing Value Missing Value 39714 Missing Value 2054808 His Ile Met Missing Value 1003826 Missing Value Missing Value Missing Value Missing Value Ile Val Gly_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1337184 Cluster of Reblastatin_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 10695240 Reblastatin_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 10695240 5beta-scymnol sulfate_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 7234815 4-Hydrazino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 3460431 Cluster of VER-50589 148608600 30799490 79401800 17580970 28758890 38309480 VER-50589 2016839 1134360 5690061 1447715 Missing Value 2688465 Phe4Cl-Val-OH 119177900 1841479 35786600 12261480 5458921 19378370 Galacturonic acid 146591900 29665120 73711720 16133240 28758890 35621020 D-Glucuronic acid 119809500 4153584 51150730 12261480 5728670 20036250 Iduronic acid_RT1 118677500 1841479 35786600 12261480 5458921 19378370 Phe-Asp-OH 27282760 25511520 22560970 3871767 23030240 15584790 2-Keto-L-gulonic acid 145460000 27353000 58347560 16133240 28489150 34963150 Oxasulfuron 500396 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of Phe Glu 7940328 1718033 31176330 6417028 Missing Value 2834883 Phe Glu 7940328 1718033 31176330 6417028 Missing Value 2834883 N-Methylcalystegine B2_RT3 2413877 1457306 735327 4292172 Missing Value 1834152 Glu Phe 5526446 260727 30441010 2124852 Missing Value 1000730 Hyocholic acid_RT3 70978240 202437300 274387300 153229000 45021950 418440300 Azelaic acid 180019100 162280100 102102200 82387010 108784400 66512120 Glucosamine 6-sulfate 110777500 6209996 2911962 6903508 Missing Value 152240600 2-Keto-3-deoxy-D-gluconic acid 85876930 72113800 25098440 13737890 26571000 48567800 N-acetylaspartate 1545662 7645530 6635915 41672700 Missing Value 9470610 Cluster of 4-Hydroxyphenytoin Missing Value Missing Value 69923490 Missing Value Missing Value 54442560 4-Hydroxyphenytoin Missing Value Missing Value 69923490 Missing Value Missing Value 54442560 Inosine Missing Value Missing Value 3203346 Missing Value Missing Value Missing Value 6-Fluoro-2-phenyl-4-quinolinecarboxylic acid 490723 2309230 Missing Value 25830 222460 11874 Hyocholic acid_RT1 999897 11423780 5233882 Missing Value Missing Value 139230700 Ranitidine Missing Value 126547300 Missing Value Missing Value Missing Value Missing Value Cluster of L-Histidine 360392800 439058900 544682100 60428310 345033200 41614860 L-Histidine 359502000 436730900 541268500 60050060 344901400 41614860 L-2-Amino-3-(1-pyrazolyl)propanoic acid 8984484 18529400 49631170 5631266 5390119 16605890 D-erythro-D-galacto-octitol 1880046 2226804 Missing Value 3530636 Missing Value 4492324 CARBADOX 890787 2378989 5102648 378228 131471 Missing Value Monocrotophos 1059398 6724332 26649920 438607 291367 209778 Trifluoroacetic acid_RT1 346243000 370097800 349367500 46241190 337273100 20306870 Cluster of 6-Chloroimidazo[2,1-b]thiazole-5-carboxylic acid 4316269 9000370 4004450 1754863 3325871 40200140 6-Chloroimidazo[2,1-b]thiazole-5-carboxylic acid 3504775 5713481 4004450 1754863 2015221 7292075 DICAMBA 1649191 4475285 821114 56662 1715668 34130160 5-Chloro-2-thiophenecarbohydrazide 2667076 4525085 3183336 1698201 1610205 6069948 Methylenediphosphonic acid 2667076 4525085 3183336 1698201 1610205 36270310 N-Acetyl-D-norleucine_RT2 Missing Value 23904520 43431610 Missing Value 1920886 9266589 Citrulline 404718 7397148 12681940 285179 1356808 10239810 Cluster of Reblastatin_RT2 4400623 Missing Value 41433950 83165800 98242430 69717730 Reblastatin_RT2 4400623 Missing Value 41433950 83165800 98242430 69717730 Asn Lys Arg Asp Missing Value Missing Value Missing Value Missing Value Missing Value 3081569 Cluster of Cycloolivil 306495 412862 9263405 Missing Value Missing Value 9995126 Cycloolivil Missing Value 412862 Missing Value Missing Value Missing Value 4249071 (E)-5-[4-(Carboxymethyl)-4-methoxycarbonyl-3-methyl-6-methylidene-2-oxo-3a,5,7,7a-tetrahydro-3H-1-benzofuran-5-yl]-3-methylpent-2-enoic acid 306495 Missing Value 9263405 Missing Value Missing Value 7130889 DL-Prolylphenylalanine_RT2 306495 Missing Value 9263405 Missing Value Missing Value 5746056 His His Thr_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1384838 Eptapirone_RT1 Missing Value 412862 Missing Value Missing Value Missing Value 2864233 Cluster of Melanostatin 10543180 10243050 343763400 23979720 28881040 4487788 Melanostatin 10543180 10243050 343763400 23979720 28881040 4487788 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 10543180 10243050 314462000 23979720 28881040 4487788 Pipradrol Missing Value Missing Value 29301730 Missing Value Missing Value Missing Value 2-Hexenoylcarnitine 5246217 5188919 4266344 5109275 5196439 4331166 [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate_RT2 9370055 Missing Value Missing Value 3942159 76065 4792588 Neomethymycin_RT4 1003259 54505780 156440200 1634359 1023069 34281580 (25S)-5alpha-cholestan-3beta,4beta,6alpha,8beta,15alpha,16beta,26-heptol_RT2 44157090 8312043 21564870 19035300 13336690 74090480 Suberic acid 67518380 46354760 24483500 11943060 14968540 13431140 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT4 3603836 17112150 Missing Value 18407900 6375068 2794339 2-Isopropyl citrate_RT5 Missing Value 13729 5571757 Missing Value Missing Value Missing Value 5b-Cyprinol sulfate_RT3 Missing Value 2116916 4712255 Missing Value Missing Value 17507310 Avocadene_RT1 Missing Value 1515606 Missing Value 5542531 11404050 2721984 Val Ile Missing Value Missing Value 2234720 Missing Value Missing Value Missing Value 7-Sulfocholic acid_RT4 4181078 12248590 31016470 4538819 9685002 66102680 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide_RT2 Missing Value 5183624 9629198 Missing Value Missing Value 4709472 Dimethyl sebacate 6748688 4914650 4374532 6968085 6921488 4976360 3-Hydroxysebacic acid_RT1 1854344 829653 9873087 Missing Value 45905 804796 (5R,6S)-5,6-Epoxy-7-megastigmen-9-one 4035004 4406855 3886901 4224857 4566857 2788038 Avocadene_RT2 Missing Value 7069987 Missing Value Missing Value 1093733 59268 O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine_RT3 100870900 44162960 317216800 56841920 29595150 396093200 6-methyl-dodecanedioic acid 10984290 9024564 6823089 10359500 13458760 4833331 Glu Ile_RT2 26468970 9759993 Missing Value 13113080 Missing Value 8189900 27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol_RT2 26910 9109561 27089690 Missing Value Missing Value 2995616 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol_RT2 7074079 Missing Value 2973386 Missing Value Missing Value 39395240 Trp Lys Lys 2725285 917391 6897697 883781 157978 7501190 Menthol propylene glycol carbonate_RT2 43279140 465825 29863880 7312239 3724008 52756880 7-Sulfocholic acid_RT9 28019 9832325 3969949 Missing Value Missing Value 4253968 5b-Cyprinol sulfate_RT4 Missing Value 4808955 34927660 Missing Value 7793811 103524500 2,3-Dihydroxy-3-methylpentanoic acid_RT2 184918 8858477 13528240 25752450 188163 323227400 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT1 1149964 70003070 22610520 Missing Value 18909370 27836820 Menthol propylene glycol carbonate_RT1 Missing Value 282854 3170371 Missing Value Missing Value 7288825 Heptaethylene glycol p-tert-octylphenyl ether_RT2 2929436 Missing Value Missing Value 4708748 Missing Value 27977990 (7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid_RT1 7439690 7649140 7220285 8069321 8315028 6047750 karalicin 1993109 3612850 4486064 56176 Missing Value 4304031 Gulonic acid_RT2 5054027 Missing Value 7236825 Missing Value 3396567 9933674 Notoginsenoside R10_RT1 Missing Value 140255 14112290 749658 Missing Value 3817487 (+/-)-Glycerol 1,2-diacetate 29794620 5452541 9674204 3399037 199236 8240130 3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid_RT2 3660959 14371770 106155300 12766640 11899900 62333310 Sodium glycocholate_RT2 Missing Value 1278275 9774073 904663 Missing Value 9410543 Convallagenin B_RT2 50547 3247278 3486467 Missing Value Missing Value 3681524 Ursodeoxycholic acid 3-sulfate_RT7 1520401 Missing Value 14775930 Missing Value Missing Value 28150570 LysoPE(0:0/14:0) Missing Value 190103 8205840 Missing Value Missing Value Missing Value 3,4-Dihydroxybenzylamine_RT2 184081000 183646100 121437900 101414900 93107790 77046450 Cholic acid glucuronide_RT2 127116 1698214 134888 Missing Value 6605044 8504633 (2E)-hexenedioylcarnitine 3426774 3501351 3185563 3533549 3684783 3183745 Ecdysone_RT4 Missing Value Missing Value 1053854 Missing Value Missing Value 3039969 Phytosphingosine_RT2 Missing Value Missing Value 4117920 Missing Value Missing Value Missing Value Virginiaebutanolide C 9556723 9772946 8077254 9130730 9799820 7315845 Carbobenzyloxyglycyl-L-norleucine methyl ester_RT2 Missing Value 332071 2466604 Missing Value Missing Value Missing Value Furmecyclox 5262168 5308907 5855549 5041181 5355021 3985821 Methocarbamol 4205115 4842494 7540571 5987099 181294 8751921 Gly Val Phe_RT1 Missing Value 704201 4206519 Missing Value Missing Value 2589871 3alpha,7beta,14alpha-Trihydroxy-5beta-cholan-24-oic Acid_RT2 1729448 29299280 36406800 5393488 Missing Value 23625560 3alpha,11alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT2 5871206 2805621 18149090 2480223 889287 23249830 3a,7b,12a-Trihydroxyoxocholanyl-Glycine_RT1 Missing Value Missing Value 6289117 Missing Value Missing Value 369186 4,11,13,15-Tetrahydroridentin B 6714549 6992495 5723665 7053999 7085506 5395235 Ile Ser Gly Ala Ser Missing Value Missing Value Missing Value Missing Value Missing Value 1408013 Arg Val Ile 6396242 12947120 2494364 13631550 14667970 11252770 (24R)-11alpha,20,24-trihydroxyecdysone_RT2 2457758 280641 Missing Value Missing Value Missing Value 3291509 Acetic acid, 2-(2,6-dimethylphenoxy)-, ethyl ester 7085288 7548564 7043528 7931589 8080980 5679326 5b-Cyprinol sulfate_RT7 920955 3269832 11909990 Missing Value Missing Value 25014260 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine_RT4 13186 Missing Value 122372200 Missing Value 4906568 13446040 2,5-Furandicarbohydrazide_RT3 3990778 28115020 5416311 9881242 1404158 41364260 Ala Tyr Val_RT1 Missing Value Missing Value 6085771 Missing Value Missing Value Missing Value Leu-Pro-Arg_RT2 Missing Value 5227203 46733 398391 3882055 8178649 Asn Cys Ala Missing Value 577988 Missing Value Missing Value Missing Value Missing Value 1,4-beta-D-Glucan 184057 Missing Value Missing Value 2658031 23566 1664095 Cluster of 3b,16a-Dihydroxyandrostenone sulfate_RT3 15950770 46231850 6983656 4893924 10496800 125887100 3b,16a-Dihydroxyandrostenone sulfate_RT3 15950770 46231850 6983656 4893924 10496800 125887100 Bisindolylmaleimide III_RT3 15950770 44570390 6983656 4893924 10496800 125887100 Fagomine_RT1 Missing Value Missing Value 409200900 Missing Value 375360500 322572200 ent-5-epi-5-F2t-IsoP_RT6 36388140 2716753 Missing Value Missing Value Missing Value Missing Value 4,5-Diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate_RT2 1153872 508222 1793913 Missing Value Missing Value 161466 Asperglaucide 256351 Missing Value 1369462 Missing Value 88928 11905600 Ala Phe Gln Lys 458318 1058144 1172398 94262 112976 23365 Cluster of Ptilosteroid A_RT4 434175 2163868 1998815 Missing Value Missing Value 24768000 Ptilosteroid A_RT4 434175 2163868 1998815 Missing Value Missing Value 15968920 CAY10625_RT4 434175 2163868 1998815 Missing Value Missing Value 8799056 Glu Gly Gly_RT2 1550595 545616 2233795 Missing Value Missing Value 2319588 eurysterol B sulfonic acid_RT2 605755 4805561 8416588 Missing Value Missing Value 4148935 Ptilosteroid B_RT8 Missing Value Missing Value 4369876 Missing Value Missing Value 5321297 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid_RT4 Missing Value 15945690 Missing Value 2395686 10349450 40897360 Cholic acid glucuronide_RT1 2832528 2989620 Missing Value 8507388 11722200 11502590 8R,9S-cis-epoxy-10S-hydroxy-eicosa-11Z,14Z-dienoic acid._RT1 2334050 5830215 1370781 Missing Value Missing Value Missing Value Pimonidazole_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 8042017 Phenylalanyl-Hydroxyproline_RT1 619750 Missing Value 13734020 128793 Missing Value 8649067 L-Iditol_RT1 13012970 3375532 1033274 41245310 1849412 30985630 12-hydroxy-9-octadecynoic acid_RT2 18144250 9109401 775682 Missing Value 4257430 2725303 Tetrahydroaldosterone-3-glucuronide 3135769 Missing Value Missing Value 74706 Missing Value Missing Value Lithocholate 3-O-glucuronide_RT1 Missing Value Missing Value 2325915 Missing Value Missing Value Missing Value inokosterone_RT3 Missing Value 1214838 100947 Missing Value Missing Value Missing Value Lys Val Val Ala Gly_RT2 7160986 38870930 129785400 36242880 6273159 159151900 D-Fucose_RT2 Missing Value 1020919000 Missing Value 649451500 19125380 Missing Value 3b,7a,12a-Trihydroxy-5b-cholanoic acid_RT3 Missing Value 2926723 7340425 63532 Missing Value 22486630 Ronidazole_RT3 36646710 41657870 Missing Value 27352130 1336689 12276720 Ser Pro Phe_RT2 5070452 2111621 5810010 47312 Missing Value 2334642 1-(2,5-Dimethylfuran-3-yl)-4,4,4-trifluorobutane-1,3-dione 841728 2166069 1491768 698654 Missing Value 262214 8R-HpODE_RT2 9504371 3568055 Missing Value Missing Value 2774668 Missing Value Difenoxuron_RT1 3184574 Missing Value Missing Value Missing Value Missing Value Missing Value 3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholestan-26-oic acid_RT3 1272649 5873172 3715713 Missing Value Missing Value Missing Value N-Acetyl-9-O-acetylneuraminic acid_RT1 4634712 Missing Value 55675 Missing Value Missing Value 1358571 Taurallocholic acid_RT3 962147 Missing Value 4738039 6683620 1716791 Missing Value Ptilosteroid B_RT6 Missing Value Missing Value 21515440 2775756 Missing Value Missing Value Ptilosteroid A_RT6 719074 6986041 Missing Value Missing Value Missing Value 7179850 Methymycin_RT3 5237768 419792300 723155900 5899561 30980400 362874400 (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one 6766116 7120476 6420284 6775632 7033767 5211043 Notoginsenoside R10_RT3 3058275 2465226 20663780 14551020 37784730 30862350 Caffeoylferuloylspermidine_RT2 Missing Value Missing Value 742985 Missing Value Missing Value Missing Value Octapropylene glycol monobutyl ether_RT4 4242945 1098181 5159078 3097465 5643342 2935035 (23S)-3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid_RT3 3004962 Missing Value Missing Value 6093734 Missing Value 15416000 5b-Cyprinol sulfate_RT2 3684039 6652461 112107300 Missing Value 23420950 269074500 Sulfoglycolithocholic acid Missing Value 1173122 3499791 Missing Value Missing Value 11227290 Diethyl 2-[(2-pyridinylamino)methylene]malonate_RT1 5709305 3902239 3369744 568329 1414507 9616044 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_RT2 Missing Value 20092100 24537540 Missing Value Missing Value 3437868 Glycerol triundecanoate_RT1 Missing Value 1733887 Missing Value Missing Value 449745 4887539 Alliogenin_RT1 Missing Value 1082807 932223 Missing Value Missing Value Missing Value Agavegenin A Missing Value 14404 4684177 Missing Value Missing Value Missing Value Lactodifucotetraose Missing Value Missing Value 624531 2168432 4967953 1134531 Ptilosteroid B_RT2 Missing Value Missing Value 4223512 Missing Value Missing Value 641487 Octapropylene glycol monobutyl ether_RT2 4390498 4282964 4181487 4856002 14295460 1290031 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid_RT2 630204 6766302 Missing Value 3442529 3547154 21618930 Ptilosteroid A_RT9 Missing Value 11555010 436766 Missing Value Missing Value 2103028 PGE1-EA 531619 3643615 Missing Value Missing Value Missing Value 2660282 Galactinol dihydrate_RT1 2874996 Missing Value Missing Value Missing Value 5568974 3806162 3,7-Bisaboladiene-2,8-dione_RT1 6406778 5305155 3941086 3933542 3795045 3005658 Glycerol triundecanoate_RT2 Missing Value Missing Value 2798229 Missing Value Missing Value Missing Value (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT7 1929928 Missing Value Missing Value Missing Value 13856 5086935 Chenodeoxycholic acid sulfate_RT5 6745214 5270587 Missing Value Missing Value Missing Value 58270030 11-chloro-12-hydroxy-octadecanoic acid Missing Value 1142391 Missing Value Missing Value 326036 1963713 Miglustat_RT1 Missing Value Missing Value 129569 Missing Value Missing Value 2635475 Lacto-N-biose I 28937 54931 649700 7323528 1620184 7061353 Ptilosteroid A_RT8 582505 6227195 10526370 Missing Value Missing Value 23296900 Urobilin_RT2 Missing Value 512209 394770 Missing Value Missing Value 5954949 Arapaimol-B Missing Value Missing Value Missing Value Missing Value Missing Value 1220874 Ptilosteroid B_RT5 2879653 26821760 4130808 Missing Value 1940392 68117710 9-methoxy-pentadecanoic acid_RT2 211603 33032820 9886071 Missing Value 577727 1708920 3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT2 690534 6531034 7024575 483929 3705039 10184070 Ala Glu Ser 2757912 8548840 5819541 Missing Value 334394 74884760 Pro Ala Phe_RT3 1401397 2935418 4767559 Missing Value Missing Value 1558622 Met Glu 37641250 4958934 2819245 Missing Value Missing Value 15270610 Heptaethylene glycol p-tert-octylphenyl ether_RT4 Missing Value Missing Value 12113880 Missing Value Missing Value 2125218 PS(O-18:0/0:0) Missing Value Missing Value 9341252 Missing Value Missing Value Missing Value Isoduartin Missing Value 1674244 897406 Missing Value 1361484 915886 Lovastatin_RT1 Missing Value 1567082 40044100 Missing Value Missing Value Missing Value Dityrosine_RT2 5210179 1236299 2338110 Missing Value Missing Value 1080710 Ursodeoxycholic acid 3-sulfate_RT1 5208389 Missing Value 54591190 Missing Value 8800399 46024760 Hydroxypropionylcarnitine_RT1 Missing Value 390406 5084227 Missing Value Missing Value 11866970 Notoginsenoside R10_RT2 Missing Value Missing Value Missing Value Missing Value 1443493 1641043 Gly Phe Val_RT2 Missing Value 390584 3346909 Missing Value Missing Value 99700 2-Hydroxyethanesulfonate 1758896 1171694 3073257 1055299 Missing Value 13407680 (25S)-3alpha,7alpha,12alpha,24R-tetrahydroxy-5beta-cholestan-26-oic acid_RT4 Missing Value Missing Value 9507784 953532 Missing Value 16687620 Ptilosteroid A_RT1 Missing Value Missing Value 10109010 Missing Value Missing Value 12268070 PC(7:0/O-8:0) 13852700 3337672 12708320 991763 5445876 3812122 Dicyclohexano-24-crown-8_RT1 1714158 Missing Value Missing Value 601334 324148 Missing Value N-Methylcalystegine B2_RT7 509472 Missing Value Missing Value 1077114 Missing Value 2000539 fumarylacetic acid Missing Value Missing Value 7988379 Missing Value 15349700 Missing Value (7R)-7-Aminocephalosporanic acid Missing Value 1290029 Missing Value Missing Value Missing Value Missing Value Meta-Tyrosine_RT1 18050500 37465150 56301970 23919880 10765230 63190190 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT3 Missing Value Missing Value Missing Value Missing Value Missing Value 12853860 Tyr Ile Leu_RT1 Missing Value 5508672 Missing Value Missing Value Missing Value Missing Value Riboflavine 2',3',4',5'-tetrabutanoate Missing Value 14443 1642723 Missing Value Missing Value Missing Value Kurilensoside F_RT2 57600790 2189966 1564014 7192276 3278726 5638146 Glycochenodeoxycholic acid 3-glucuronide Missing Value 5355574 30181820 Missing Value Missing Value Missing Value PC(12:0/0:0)_RT2 Missing Value 8385973 5037750 Missing Value 157696 2552102 3-Hydroxydodecanedioic acid 2086136 1905662 1824519 1548538 1679049 2679312 3b,16a-Dihydroxyandrostenone sulfate_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 26851110 Ser Thr Gly_RT2 2115317 2704788 1549169 5249167 183392 11273160 (S)-3-Octanol glucoside 3964805 3666176 3327665 3825123 4070634 3132156 PC(0:0/14:0)_RT2 Missing Value Missing Value 2702751 Missing Value Missing Value Missing Value (23R)-23-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid_RT2 Missing Value 54810580 5928781 Missing Value 227100 4429417 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol_RT3 535693 5227679 5854958 Missing Value Missing Value Missing Value 8-epi-5-F2c-IsoP_RT3 7142439 1784568 Missing Value Missing Value Missing Value Missing Value His Ser Lys Lys Missing Value 1170300 Missing Value Missing Value 168716 Missing Value 7-Sulfocholic acid_RT11 8184641 58343330 63204340 2234946 4183880 75974300 Kurilensoside F_RT1 Missing Value 1041827 Missing Value Missing Value Missing Value Missing Value Leu Ser Ala Tyr Val Missing Value Missing Value Missing Value Missing Value Missing Value 4602380 2-Isopropyl citrate_RT3 Missing Value Missing Value 74057460 Missing Value Missing Value Missing Value 7-Sulfocholic acid_RT1 25259000 30813730 91188480 Missing Value 24305900 213352000 Tyr Leu Tyr Missing Value Missing Value 3124202 Missing Value Missing Value 5635515 (23S,25R)-1alpha,23,25,26-tetrahydroxyvitamin D3 / (23S,25R)-1alpha,23,25,26-tetrahydroxycholecalciferol_RT1 197177 Missing Value Missing Value Missing Value Missing Value 3378584 Hydroxyprolyl-Hydroxyproline 881869 Missing Value 7576289 1250829 71224 31819730 (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside Missing Value Missing Value 3612544 Missing Value Missing Value Missing Value 1,9-Dideoxyforskolin_RT1 9488377 1918355 Missing Value Missing Value Missing Value Missing Value Ptilosteroid A_RT2 4346376 14310170 9681122 11485520 Missing Value 12089910 L-Coprine Missing Value 886515 1382187 Missing Value Missing Value 578215 AT-Resolvin D2 14891150 Missing Value Missing Value Missing Value Missing Value Missing Value Octapropylene glycol monobutyl ether_RT3 4636692 Missing Value 620331 Missing Value Missing Value 1332067 Nicotine glucuronide_RT1 Missing Value Missing Value 2844661 Missing Value Missing Value Missing Value PS(21:0/0:0) 66708 25581 18145130 Missing Value Missing Value Missing Value O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine_RT1 Missing Value 2651950 906825 Missing Value Missing Value 2685712 Tetraethylene glycol Missing Value Missing Value Missing Value 3793766 Missing Value 3697322 Benzo[d][1,3]dioxole-5-sulfonamide Missing Value 17805790 Missing Value Missing Value Missing Value Missing Value Methylisocitric acid Missing Value Missing Value 26891410 Missing Value Missing Value Missing Value Asp Pro Ile 1863429 Missing Value Missing Value 4194302 3266326 Missing Value Ptilosteroid B_RT1 1756362 5022728 10925280 Missing Value 2573445 1015098 5beta-scymnol sulfate_RT3 Missing Value 2870375 21869220 Missing Value Missing Value 1937599 Allodesmosine 837731 654553 2610199 Missing Value Missing Value 46747 5-keto-n-caproic acid_RT2 489755800 481283200 391913500 432022800 Missing Value 169799900 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT5 Missing Value Missing Value 73003830 Missing Value Missing Value 34576170 L-Linalool 3-[xylosyl-(1->6)-glucoside]_RT1 6580072 4005716 4067792 2948892 7708672 2664100 Heptaethylene glycol p-tert-octylphenyl ether_RT5 333686 17413370 11384400 Missing Value 272209 Missing Value Isoleucyl-Hydroxyproline Missing Value Missing Value 8183778 Missing Value Missing Value 569714 Cluster of DL-13-hydroxy stearic acid_RT4 7294454 Missing Value Missing Value Missing Value 20188070 581007 DL-13-hydroxy stearic acid_RT4 7294454 Missing Value Missing Value Missing Value 16755170 581007 Cer(d16:1(4E)/20:0(2OH)) Missing Value Missing Value Missing Value Missing Value 3432893 Missing Value 9-OAHSA 7294454 Missing Value Missing Value Missing Value 20188070 581007 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid_RT2 693485 Missing Value Missing Value Missing Value 1979033 457876 Ptilosteroid B_RT7 3166155 Missing Value 9033347 Missing Value Missing Value Missing Value Mono-methyl-adipate 45465850 10682960 6058949 3529648 4345446 4127244 Urobilin_RT1 Missing Value 146811300 237046300 Missing Value Missing Value 23733120 Glu Pro Gly Tyr Ser Missing Value Missing Value Missing Value Missing Value Missing Value 3492919 10,11-dihydro-20-dihydroxy-LTB4_RT1 9913582 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Isopropyl citrate_RT2 Missing Value Missing Value 90455250 Missing Value Missing Value Missing Value (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside_RT2 Missing Value Missing Value 9045028 138157 617589 8041999 Ser Glu 2597078 3587008 Missing Value 1613300 Missing Value 6293013 N-palmitoyl valine Missing Value Missing Value 1603523 Missing Value Missing Value Missing Value simvastatin hydroxy acid_RT3 Missing Value 9253758 35681140 Missing Value Missing Value 13628410 [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate_RT1 6227222 Missing Value Missing Value 4016356 1198272 2568186 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT6 954929 8699134 33697070 Missing Value 426384 17429540 Lactosamine_RT2 2587594 80223 Missing Value 4929316 Missing Value 1589996 Cluster of Wortmannin 12548970 9691097 5960214 19637000 11844710 17645390 Wortmannin 9708339 8474683 4895042 15992700 9144776 14494790 Austocystin C 2840629 1216417 1065170 3644303 4539407 3150581 Asn Asp Tyr Missing Value Missing Value Missing Value Missing Value 1839468 Missing Value Tyr-Met(O) 9708339 8474683 4895042 15992700 7305306 14494790 8-[2-(3,4-Dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol 1917763 Missing Value Missing Value Missing Value Missing Value 2371168 Thr Lys Met Val Glu_RT4 Missing Value 7650190 36085360 Missing Value Missing Value 1867412 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT2 2673861 Missing Value Missing Value Missing Value 1495187 Missing Value 2-[2-(19-Acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid Missing Value 14936 3045859 Missing Value Missing Value 1529783 Kurilensoside H 8492959 694718 Missing Value 1419584 566351 1815862 3-iodo-hexadecanoic acid 20346660 3608180 15600230 143931 2343322 6049875 5b-Cyprinol sulfate_RT5 Missing Value 571978 1557817 Missing Value Missing Value 12516530 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone_RT1 Missing Value 2020791 12826400 517174 Missing Value 2611311 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 1128347 82556610 50296920 8740733 13645760 14653450 Dihydrocaffeic acid 3-sulfate 1100729 14832360 Missing Value Missing Value Missing Value Missing Value 7-Sulfocholic acid_RT5 14149860 2386788 43439000 Missing Value 8814314 82469010 N-palmitoyl histidine Missing Value 56695 1903034 Missing Value Missing Value Missing Value Oxalic acid dibutyl ester 13863170 14966730 15350610 11320210 12624940 11340100 Carbobenzyloxyglycyl-L-norleucine methyl ester_RT1 Missing Value 1481277 5384802 Missing Value Missing Value 24851 5-[(Aminocarbonyl)amino]pentanoic acid 9280783 13338570 25533830 15644090 3167723 27759790 L-Xylonate_RT1 5092227 2444925 7838815 Missing Value Missing Value Missing Value Ketogluconic acid methyl ester_RT1 15804580 6902978 834993 2651237 4163519 7162551 Tyr Leu Gly_RT2 Missing Value 214991 3081874 Missing Value Missing Value Missing Value 3alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2 3864119 3773825 5459233 1140364 Missing Value 4393565 Phytuberin_RT2 21191530 22613820 19614460 21551900 22460230 16257380 Malonyl-L-carnitine_RT2 2816547 2594812 1878567 2304213 2687358 2119274 11-hydroxy palmitic acid_RT1 26370 7882555 Missing Value 24587600 62378360 17575180 (22E)-3alpha,7alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid Missing Value 767701 Missing Value Missing Value Missing Value 843767 (S)-3-hydroxystearic acid_RT2 174549100 527813800 53393630 702558600 819227400 736057700 Tyr Val Asp 2516063 3585323 16441930 Missing Value 159041 3691412 Adouetine X_RT1 Missing Value 3075640 Missing Value Missing Value Missing Value 2921717 Methyl 2-(acetylamino)propanoate_RT5 79843370 69508080 66909110 67904670 67881860 62718510 Rasfonin_RT2 Missing Value 7214160 Missing Value Missing Value Missing Value 8971058 2-hydroxyhexadecanal_RT3 173006 Missing Value 5107940 56894 17502580 53190 Heptaethylene glycol p-tert-octylphenyl ether_RT6 Missing Value Missing Value 734564 Missing Value Missing Value 2535988 (S)-3-hydroxy-3-methyl-2-oxopentanoic acid_RT3 Missing Value 205010500 147640600 83336910 144599800 85554130 9,12-dihydroxy stearic acid_RT2 4293256 5042155 2713211 4652475 4499808 8579692 Fructosamine_RT3 1398754 4175261 37048730 Missing Value Missing Value 8697978 Asp Ile Lys Glu Met_RT2 Missing Value 80719 3313701 Missing Value Missing Value 172444 Hexaethylene glycol Missing Value 1068208 3912634 Missing Value Missing Value Missing Value Biliverdin_RT2 6116156 Missing Value Missing Value Missing Value 93620 Missing Value Ptilosteroid A_RT7 Missing Value 3502220 3967308 Missing Value 146558 13434780 9,12,13-TriHOME_RT1 29536160 7403608 2311691 Missing Value 3940281 7553025 Caffeoylferuloylspermidine_RT1 Missing Value Missing Value 1015369 Missing Value Missing Value Missing Value PC(O-12:0/2:0)_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1961799 3,17-Androstanediol glucuronide_RT1 Missing Value Missing Value 21934960 Missing Value 5617335 34813150 3.beta.-Tetrahydrocortisol, 3,21-diacetate_RT1 Missing Value 14866440 19188580 Missing Value Missing Value 1943925 (+/-)-2-Hydroxy-4-(methylthio)butanoic acid 9219399 9173346 8977926 10924880 71423 Missing Value 9R,10S,18-trihydroxy-stearic acid_RT1 3453610 3509430 3055697 3691072 3849594 2327908 Nigerose_RT2 4120349 1397755 Missing Value Missing Value 12453810 7886511 Cabergoline N-oxide_RT3 Missing Value 1583551 Missing Value Missing Value Missing Value Missing Value 5beta-scymnol sulfate_RT5 Missing Value 4952220 10099940 Missing Value Missing Value 2225677 Pro Val Gly Missing Value Missing Value Missing Value Missing Value Missing Value 9226113 .alpha.-D-Glucopyranosyl 3-O-(2-methylpropanoyl)-.alpha.-D-glucopyranoside Missing Value Missing Value Missing Value Missing Value Missing Value 3497832 inokosterone_RT1 Missing Value 1885636 Missing Value Missing Value Missing Value Missing Value N-Desethylsunitinib 1610578 1071199 1802731 Missing Value 895740 Missing Value Sphingofungin C 6206315 Missing Value Missing Value 12556450 Missing Value 18484980 3alpha-androstanediol glucuronide_RT2 2325787 17836390 59373350 607546 10664150 21075950 Scilliroside_RT3 Missing Value 1734835 2276596 Missing Value Missing Value 5863668 makisterone B Missing Value 5191678 14305190 Missing Value Missing Value Missing Value 11-Epi-PGF2a_RT2 6973534 476523 Missing Value Missing Value Missing Value Missing Value 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-[(4-fluorophenyl)methyl]-_RT2 565001 10071250 20431710 Missing Value 195022 1226246 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol-N-biotinoyl-1,5-diampentane_RT2 Missing Value 2461655 26074980 Missing Value Missing Value 487121 27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol_RT1 Missing Value 1915842 5456123 Missing Value Missing Value Missing Value 8,9-dihydroxy-5,11,14-eicosatrienoic acid_RT2 2667340 8370179 Missing Value Missing Value Missing Value Missing Value N-Acetyl-4-O-acetylneuraminic acid_RT2 868370 Missing Value Missing Value 1461246 10416750 Missing Value Thr Glu_RT1 4128174 Missing Value Missing Value Missing Value Missing Value Missing Value Isovalerylsarcosine_RT3 42734000 14220320 Missing Value 14161110 Missing Value 8802631 Gly Glu Gly Thr Glu_RT1 254195 262851 1456230 7716115 Missing Value Missing Value Ethyl 2,4-dioxohexanoate_RT2 73599150 53318060 7959898 7779696 12288750 6352737 Asparaginyl-Histidine_RT4 Missing Value 4382854 1705037 Missing Value Missing Value 11564470 Trp-Trp-OH Missing Value Missing Value Missing Value Missing Value Missing Value 2272470 Mesobilirubinogen Missing Value 9789066 33019550 Missing Value Missing Value 5649560 Ser Ser Val 1082757 5353064 3556853 2031365 1880967 24839260 Semilepidinoside A_RT2 17797090 4323587 13944060 226540 656687 5016968 Glycochenodeoxycholic acid 764011 Missing Value 2353311 Missing Value Missing Value 240362 Idebenone Missing Value Missing Value Missing Value Missing Value Missing Value 1459433 Cluster of Ala Asp Ser_RT2 4617544 5794898 7459140 Missing Value Missing Value 44737480 Ala Asp Ser_RT2 4617544 4392725 2458819 Missing Value Missing Value 44209190 7-Hydroxy-6-methoxy-3-methyl-5-(propan-2-ylidene)furo[2,3,4-de]chromen-2(5H)-one 4617544 5794898 7459140 Missing Value Missing Value 39965170 Cinnzeylanine_RT1 77616 1853774 Missing Value Missing Value 1074015 24182470 Tyr Gln Phe Missing Value Missing Value 6157216 Missing Value Missing Value Missing Value Scilliroside_RT2 Missing Value Missing Value 1181563 Missing Value Missing Value Missing Value His Gln Tyr Arg Missing Value Missing Value Missing Value Missing Value Missing Value 690819 Urobilin_RT3 Missing Value 6519936 2762776 Missing Value Missing Value 2197406 Caffeoylferuloylspermidine_RT3 Missing Value Missing Value 4753760 Missing Value Missing Value 256479 alpha-hydroxy myristic acid 31182 522607 10293550 Missing Value 217737 Missing Value Varanic acid_RT1 Missing Value Missing Value 1653234 Missing Value Missing Value Missing Value Ptilosteroid B_RT10 4977306 22109930 6643111 Missing Value Missing Value 24542150 Asp Gly Asp Lys Asn_RT2 Missing Value Missing Value Missing Value 3031699 1820042 281664 8-Hydroxy-7-methylguanine 1670031 7588135 18970120 3141414 21142 22649200 Asn Asn Phe Missing Value 904958 3443686 Missing Value Missing Value 7836913 9-Methyluric acid_RT1 193245700 8798805 Missing Value Missing Value Missing Value 7346271 Gly Lys Asn Missing Value Missing Value Missing Value Missing Value Missing Value 3733408 Acaciabiuronic acid 1530477 Missing Value Missing Value 1703207 409579 6867440 2-(2-Methoxyethoxy)benzenesulfonamide Missing Value 220148 813138 Missing Value Missing Value Missing Value N-Acetylmuramate_RT1 27692 1873707 12056840 270585 Missing Value 4306522 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))_RT1 8383110 4512914 12075350 4635771 9363473 7840648 (2-Chlorophenyl)(2,4-dinitrophenyl)amine Missing Value Missing Value 1432997 Missing Value Missing Value Missing Value Calystegin A3_RT4 187628700 165511100 161998100 170262900 169293200 156644000 N-palmitoyl serine Missing Value 26572370 106226 Missing Value 2359577 8748712 Asn Gly Ser Pro Ser 159827 32284 Missing Value 7668347 89528 716811 PA(18:3(6Z,9Z,12Z)/0:0) 827218 1491301 10259090 1544512 2277001 5360886 Glu Ser Leu Met Lys_RT1 Missing Value 3017112 24496920 Missing Value Missing Value Missing Value Vicine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 4507725 O-succinylcarnitine Missing Value Missing Value 3923811 Missing Value Missing Value Missing Value 5(S)-HETrE_RT2 4520030 26313260 Missing Value Missing Value Missing Value Missing Value 7-Sulfocholic acid_RT7 738437 Missing Value 10659180 Missing Value Missing Value 23655280 Fucosyllactose_RT2 Missing Value Missing Value 17612090 Missing Value Missing Value 7234760 KHIVORIN_RT4 Missing Value 299644 Missing Value Missing Value Missing Value 5798838 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone_RT2 Missing Value 2005353 Missing Value 6277272 10031670 Missing Value Arg Thr Asp Arg_RT4 356465 3739763 7039438 Missing Value Missing Value 48577770 10-Deoxymethymycin_RT1 150504 36385460 4947910 Missing Value 1258893 23590720 Hydroxyprolyl-Asparagine_RT2 2821400 2717937 Missing Value Missing Value Missing Value 26719330 Sugetriol triacetate Missing Value Missing Value Missing Value Missing Value Missing Value 1877264 PE(P-18:0/0:0) 3480439 5006063 8204129 2481822 Missing Value 7026373 3beta-Hydroxypregn-5-en-20-one sulfate 22419850 10656960 66339190 Missing Value Missing Value 111561900 Succinic acid_RT2 78834980 72033800 70256710 66470360 67210910 72654390 Tauro-b-muricholic acid_RT1 Missing Value 26237 10413870 2138006 Missing Value Missing Value CMP-2-aminoethylphosphonate_RT1 4987546 1081490 Missing Value 2898514 6022358 2366481 3-Hydroxysuberic acid_RT2 3370673 3279921 235647 934614 485999 1886143 Opuntiol_RT2 Missing Value Missing Value 31473 Missing Value Missing Value 2644481 Cluster of Thr Lys Missing Value Missing Value 7428434 Missing Value Missing Value 3998111 Thr Lys Missing Value Missing Value 6376265 Missing Value Missing Value 3998111 9-[2-(4-Morpholinyl)ethyl]-9H-purin-6-ylamine Missing Value Missing Value 1052171 Missing Value Missing Value 3998111 Rasfonin_RT1 Missing Value 466264 730047 Missing Value Missing Value Missing Value Lys Val Val Ala Gly_RT1 4558041 86493140 57543900 14081970 2871753 386031900 Linamarin_RT1 Missing Value Missing Value 4279603 Missing Value Missing Value Missing Value Gly Leu Phe Missing Value Missing Value Missing Value Missing Value Missing Value 1047824 Biliverdin_RT1 19567570 93803 Missing Value Missing Value 1107255 45781 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 6944812 8047856 5311764 8269995 8845347 6999954 Thr Lys Met Val Glu_RT6 Missing Value 29976 595008 Missing Value Missing Value 10902790 Homocysteinesulfinic acid 1611480 3054801 59768200 807442 Missing Value 6125692 Diacetyl-10-gingerdiol Missing Value 50324 411566 Missing Value Missing Value 2997758 Deoxygalactonojirimycin_RT2 Missing Value 6878034 Missing Value 82799080 Missing Value Missing Value 2-Hydroxy-2-(2-oxopropyl)butanedioic acid_RT1 6064000 Missing Value Missing Value Missing Value 5261717 1045606 PE(P-16:0/0:0) 1258353 1322858 14334700 879198 Missing Value 10573620 Jamaicamide B_RT2 801690 Missing Value 1805550 Missing Value Missing Value 11539070 PC(17:2(9Z,12Z)/0:0) 1272135 669559 4578575 Missing Value 469739 Missing Value Cyclohexanecarboxamide, N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-_RT1 Missing Value 2591509 7350692 Missing Value Missing Value 2513873 Arg Lys Val Missing Value Missing Value Missing Value Missing Value Missing Value 1324840 Imazamethabenz_RT1 1710862 Missing Value 1214945 Missing Value 539040 Missing Value Ala Phe Thr_RT1 Missing Value 7675574 16646410 Missing Value Missing Value 8100594 Prostaglandin D2-d9 705715 Missing Value Missing Value Missing Value Missing Value 44080 Glucosylsphingosine_RT2 15768150 4331361 901793 2588441 2864214 10724700 PC(2:0/18:1(9Z)) 12638 1553598 5897909 Missing Value Missing Value 1983534 7-Sulfocholic acid_RT10 4543042 41175850 28238050 Missing Value 1280791 28841270 campest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol_RT1 Missing Value Missing Value 2792925 Missing Value Missing Value 411360 N-.alpha.-(tert-Butoxycarbonyl)-L-alanine_RT1 Missing Value Missing Value 2041422 Missing Value Missing Value Missing Value Ancymidol_RT1 2001818 15977 1303368 Missing Value Missing Value 149424 PA(20:4(5Z,8Z,11Z,14Z)e/2:0)_RT1 Missing Value Missing Value 2239436 Missing Value Missing Value 1038672 Chitobiose_RT2 6437691 4950589 5338953 7753184 1138921 23715980 gamma-L-Glutamyl-L-methionine sulfoxide 17541290 1178056 Missing Value Missing Value Missing Value 12720090 Dibutyl sebacate_RT2 2217099 2180798 1739892 Missing Value 2680186 6582702 12-F2t-IsoP_RT5 26557560 Missing Value Missing Value Missing Value Missing Value Missing Value 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide_RT2 Missing Value 4069999 3663850 Missing Value 22736 Missing Value Cholestane-3,7,12,25-tetrol-3-glucuronide_RT4 2601516 269646 Missing Value Missing Value Missing Value Missing Value Ustilic acid A_RT1 Missing Value Missing Value Missing Value 1265532 1992999 313601 Dihexyl adipate_RT3 Missing Value 267089 Missing Value Missing Value Missing Value 3252669 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate_RT1 1572366 1449563 1129937 1014166 1265937 791585 Heptaethylene glycol p-tert-octylphenyl ether_RT3 Missing Value Missing Value 3929471 Missing Value Missing Value Missing Value L-Linalool 3-[xylosyl-(1->6)-glucoside]_RT2 4592189 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of D-glycero-L-galacto-Octulose_RT1 9204036 293579 28072050 Missing Value 736257 10079240 D-glycero-L-galacto-Octulose_RT1 8697195 293579 73270 Missing Value 736257 10079240 .beta.-Gal-NONOate 506840 Missing Value 27998790 Missing Value Missing Value Missing Value Gamma Glutamylglutamic acid 9204036 293579 28072050 Missing Value 736257 10079240 N-Acetylmuramoyl-Ala Missing Value Missing Value 20235130 Missing Value Missing Value Missing Value PA(12:0/18:4(6Z,9Z,12Z,15Z))_RT1 Missing Value 22722 Missing Value Missing Value Missing Value 1015286 Linalool 3,7-oxide beta-primeveroside Missing Value 5398500 Missing Value Missing Value Missing Value Missing Value Trp Leu Lys 3425194 4550765 4494031 8350498 2912090 62857490 Quercetin 7,3',4'-trimethyl ether_RT1 542637 1987250 838961 85351 94140 1303219 8-Quinolinyl 1-piperidinecarboxylate_RT2 7638482 3366120 8613633 131505 3762105 5069611 PC(O-14:1(1E)/0:0)_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2449431 PG(P-16:0/0:0) Missing Value 2184306 Missing Value Missing Value Missing Value Missing Value D-Urobilin_RT3 Missing Value Missing Value 2340371 Missing Value Missing Value 2485531 Glycerol 1-propanoate_RT3 8951930 Missing Value Missing Value Missing Value Missing Value Missing Value Cluster of YK-4-279 9610524 1121351 Missing Value 1019514 Missing Value Missing Value YK-4-279 9610524 1121351 Missing Value 1019514 Missing Value Missing Value 5-(4-Iodophenyl)-1H-pyrazol-3-amine 9610524 602104 Missing Value 1019514 Missing Value Missing Value Asp Val 18318380 Missing Value Missing Value Missing Value Missing Value Missing Value Chenodeoxycholic acid sulfate_RT8 Missing Value 9575114 5341134 Missing Value Missing Value 6168787 2-(1-Ethoxyethoxy)propanoic acid Missing Value 14199 347469 Missing Value Missing Value 44539860 TDP-2_RT3 Missing Value 2223332 3829271 Missing Value Missing Value 1050696 Iduronic acid_RT2 Missing Value Missing Value 45928190 Missing Value 82032550 5012101 Allopurinol riboside_RT3 Missing Value 4025849 676024 Missing Value Missing Value 6000050 6-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol_RT1 1224161 14903580 Missing Value Missing Value Missing Value Missing Value N-Heptanoylglycine Missing Value 710203 4688021 1012663 Missing Value 2053931 Biotripyrrin-a_RT2 2656348 2013578 10414160 Missing Value 735306 1747506 Arg Asp Asp 58278 Missing Value 1166227 Missing Value Missing Value 20824220 inokosterone_RT2 Missing Value 6208230 14707570 Missing Value Missing Value 1466190 O-(17-carboxyheptadecanoyl)carnitine_RT1 607497 Missing Value Missing Value Missing Value 1789805 Missing Value 12-Oxo-c-LTB3 477216 250934 1790389 Missing Value Missing Value Missing Value 2,3-dihydroxy stearic acid_RT1 Missing Value Missing Value 230077 Missing Value Missing Value 99919880 8-HETrE_RT1 Missing Value 2129261 Missing Value Missing Value Missing Value Missing Value Cluster of Ala Val Phe_RT2 Missing Value 66880680 185281400 Missing Value Missing Value 22736580 Ala Val Phe_RT2 Missing Value 36157270 84958970 Missing Value Missing Value 22736580 Fluvoxamine_RT2 Missing Value 30723390 100322700 Missing Value Missing Value 22736580 L-gamma-glutamyl-L-valine 1200291 Missing Value 43898520 Missing Value Missing Value Missing Value Arg Cys Glu Missing Value Missing Value Missing Value Missing Value Missing Value 4148106 Chenodeoxycholic acid sulfate_RT4 7401747 13670720 36702150 Missing Value 5002453 57788360 (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one_RT1 Missing Value 4097026 Missing Value Missing Value Missing Value Missing Value Bisindolylmaleimide XI_RT2 Missing Value 4572999 5806967 Missing Value Missing Value 10326210 L-Leucinamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formylbutyl]- Missing Value Missing Value 873753 Missing Value Missing Value 14676650 Ruboxistaurin_RT2 822806 3364746 7853658 Missing Value Missing Value 3318765 N-Acetylglucosamine 6-sulfate 18688010 Missing Value Missing Value 1056060 3493621 98990180 2,3,14,20,22,25,26-Heptahydroxyergost-7-en-6-one_RT2 Missing Value Missing Value 1613029 Missing Value Missing Value 21709 Dolichyl b-D-glucosyl phosphate Missing Value Missing Value 1404601 Missing Value Missing Value Missing Value Psychosine 1005132 Missing Value Missing Value Missing Value Missing Value 747629 Gly Thr Ser_RT1 Missing Value 1543261 1073669 445431 Missing Value 2840314 Trp Trp Ser_RT4 Missing Value Missing Value Missing Value Missing Value Missing Value 1512685 7alpha-Hydroxy-3,12-dioxochol-4-en-24-oic Acid_RT2 Missing Value 519087 196406 Missing Value 988372 2158444 Cluster of Ceanothine C_RT1 16851380 39863370 219290900 22612080 61078010 262403200 Ceanothine C_RT1 16851380 33002340 5175821 22612080 7926104 7497147 2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphoethanolamine_RT1 16851380 6861049 214115200 22612080 53151890 254905800 Succinyladenosine_RT2 Missing Value Missing Value Missing Value 1730055 Missing Value Missing Value Ceanothine C_RT4 1282351 Missing Value Missing Value 5661284 Missing Value 32823710 N1,N10-Dicoumaroylspermidine Missing Value Missing Value 916426 Missing Value Missing Value Missing Value Cinnzeylanine_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 3209658 L-alpha-Aspartyl-L-hydroxyproline _RT2 Missing Value Missing Value 4168693 Missing Value Missing Value Missing Value 14-HpODE_RT1 6978934 2284581 1407823 Missing Value Missing Value Missing Value Lithocholate 3-O-glucuronide_RT2 Missing Value Missing Value 2207592 Missing Value Missing Value Missing Value Methylsuccinic acid Missing Value Missing Value 17152550 690024 671798 1383974 4,14-dimethyl-hexadecanoic acid_RT2 5832271 Missing Value Missing Value Missing Value 2850242 Missing Value Sulfamisterin_RT3 1649330 4218197 10078230 4152991 Missing Value 64140840 Ala Trp Trp_RT7 463804 2555411 137875 Missing Value Missing Value 9112622 Hexadecyl acetate_RT1 3087838 Missing Value Missing Value Missing Value Missing Value Missing Value Ponasteroside A_RT1 3045361 Missing Value Missing Value Missing Value Missing Value 24440 Maraviroc Missing Value 396930 15794400 Missing Value Missing Value 769502 1,2-Dihexanoyl-sn-glycerol 174417 Missing Value Missing Value 455405 Missing Value 1274299 N2-Maltulosylarginine 10952100 Missing Value Missing Value Missing Value Missing Value 3679633 3-Hydroxy-cis-5-tetradecenoylcarnitine_RT1 449148 Missing Value Missing Value 1067133 Missing Value 1920490 Sulfamisterin_RT4 22511140 45928950 6793927 4096077 13307750 197171300 3b,16a-Dihydroxyandrostenone sulfate_RT2 4269981 8465858 984635 1707232 5624932 57436720 Arg Ile Ala Missing Value 259743 Missing Value 1717464 4434040 689626 S-(3-oxo-3-carboxy-n-propyl)cysteine Missing Value 4030603 Missing Value Missing Value Missing Value Missing Value 3-Methyluridine_RT1 Missing Value Missing Value 8389270 Missing Value Missing Value Missing Value 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 17595820 17.alpha.,20.beta.-Hydroxyprogesterone sulfate 25115200 74454270 33817790 27011520 37251900 361261200 Chenodeoxycholic acid 3-glucuronide_RT2 10610020 Missing Value Missing Value Missing Value 44756 Missing Value 6beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT1 79547 Missing Value Missing Value Missing Value Missing Value 1966043 KHIVORIN_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 4225437 Ptilosteroid A_RT5 2481539 22052930 72835 Missing Value Missing Value 8513901 Cluster of Ala Asn Asp Asp_RT2 21283450 Missing Value Missing Value Missing Value 602780 2948400 Ala Asn Asp Asp_RT2 998664 Missing Value Missing Value Missing Value Missing Value Missing Value Hemiphloin 17005910 Missing Value Missing Value Missing Value Missing Value Missing Value 5,7-Dihydroxy 3,3',4',5',6,8-hexamethoxyflavone 5276209 Missing Value Missing Value Missing Value 602780 2948400 Gln Gln Asp_RT2 16007250 Missing Value Missing Value Missing Value Missing Value Missing Value 3-alpha-Androstanediol glucuronide_RT4 Missing Value 48295170 396536200 Missing Value 693760 16767740 Gluconapin Missing Value Missing Value 2378072 Missing Value Missing Value Missing Value DIAZINON_RT2 2255461 2467219 1587712 1769107 2076944 1803808 Palmitoyl glucuronide 4863130 823646 34377 Missing Value 579760 Missing Value N-(1-Deoxy-1-fructosyl)serine_RT1 164346100 124248900 111576600 271846800 275929900 287036600 Cluster of Gln Asn 4882106 42445810 41299690 24388500 2225709 33232610 Gln Asn 4882106 42445810 41299690 24388500 2225709 33232610 1-Phenylpyrazolidin-3-one 4882106 42445810 41299690 24388500 2225709 32576950 Pro Tyr Missing Value Missing Value Missing Value Missing Value Missing Value 655672 Trp Leu Trp_RT2 Missing Value 21683010 18950090 Missing Value 4415336 3346564 Phe Ala Glu Lys Ile 1816494 Missing Value Missing Value Missing Value Missing Value Missing Value Phe Trp Gln_RT2 1014346 3385780 1644024 211446 Missing Value 9345581 Gly Pro Tyr_RT3 1126596 110451 2812993 Missing Value Missing Value 738672 Sphingofungin B 2235886 Missing Value Missing Value Missing Value Missing Value 2376657 8-Nitropyrimido[4,5-b][1,4]benzothiazepin-4-ylamine 3338867 3143153 2830498 3061876 3162500 2706026 Glu Val Gln Glu_RT2 303821 475116 252992 31610 Missing Value 129114 N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide Missing Value Missing Value 1057578 Missing Value Missing Value 5226663 9,13-DiHOME(11)_RT6 Missing Value Missing Value 6327614 Missing Value Missing Value Missing Value 2-Hydroxy-3-methylpentanoic acid_RT2 10981140 30120280 58498170 2457124 21820 21002980 Cluster of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid_RT1 3493548 2137262 3409364 10572600 3081224 21795480 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid_RT1 3493548 2137262 3409364 10572600 3081224 20733920 Diffractaic acid_RT2 3493548 2137262 3409364 10572600 3081224 21795480 Galactopinitol A Missing Value Missing Value Missing Value Missing Value Missing Value 1061587 Lys Val Val Ala Gly_RT3 16872260 28539120 97155480 36252830 29968530 265070200 N-Acetylhistidine Missing Value 283315 12262360 Missing Value Missing Value Missing Value Metolcarb_RT1 Missing Value 426835 6678404 Missing Value Missing Value 2484426 Rhodamine 6G cation 517063 1079687 3811155 Missing Value Missing Value 17381950 1-Isothiocyanato-7-(methylsulfinyl)heptane Missing Value 3662760 Missing Value 4060782 Missing Value Missing Value 3-Hydroxy-4,5-dimethyl-2(5H)-furanone 17338830 86627 110383 Missing Value 2582205 4455913 Gly Thr Val Met Arg_RT1 Missing Value Missing Value 1525476 Missing Value Missing Value Missing Value C19 Sphingosine-1-phosphate 17311350 15516370 12831340 12935040 19340620 13176150 Antibiotic X 14889C_RT1 3478327 Missing Value Missing Value Missing Value Missing Value Missing Value Sodium glycocholate_RT3 26134 Missing Value 14150620 Missing Value Missing Value 246672 CMP-2-aminoethylphosphonate_RT2 Missing Value Missing Value Missing Value Missing Value 1208702 Missing Value Tuberoside Missing Value 4773609 167552 Missing Value Missing Value 21382930 Cluster of 5S,6R-EpETrE 51025920 7163290 Missing Value Missing Value 1811004 Missing Value 5S,6R-EpETrE 51025920 4719358 Missing Value Missing Value 1811004 Missing Value 15-deoxy-delta-12,14-PGJ2-d4 51025920 2443930 Missing Value Missing Value 1811004 Missing Value 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid_RT1 Missing Value Missing Value 829184 Missing Value Missing Value 1361627 Cluster of N-Acetylglutamine 1894181 2931196 18127300 47129270 Missing Value 15164100 N-Acetylglutamine 1894181 2931196 18127300 47129270 Missing Value 15164100 Serinyl-Threonine_RT1 1894181 2931196 16416620 1014552 Missing Value 11724780 PC(O-14:1(1E)/0:0)_RT1 Missing Value Missing Value 251489 Missing Value Missing Value 5952105 Arg Tyr Met_RT1 7416715 14084290 17038970 Missing Value 8125269 61099270 Thr Gln Leu Lys_RT3 8056573 58754430 108044000 55995450 31441290 113059100 Pro Tyr Gly_RT1 16895310 3084822 18106970 Missing Value 2863192 5546226 N-Acetyl-L-methionine 1581293 7355585 38601280 5643980 Missing Value 9036849 N-.alpha.-(tert-Butoxycarbonyl)-L-alanine_RT2 144702 Missing Value 3470248 939824 Missing Value 2533185 2-[4-(Hydroxycarbamoyl)phenyl]-N-(2-hydroxyethyl)-N-phenylacetamide 790108 Missing Value Missing Value Missing Value Missing Value Missing Value Gln Val Lys Glu Leu Missing Value 2378688 Missing Value Missing Value Missing Value 112242 Asp Gly Asp Lys Asn_RT1 Missing Value Missing Value 10059620 4956142 Missing Value 681790 Ser Glu Ala Glu Asp Missing Value Missing Value 751351 Missing Value 3173059 209873 4-[2-(1-Piperidinyl)ethoxy]benzoic acid Missing Value Missing Value Missing Value Missing Value Missing Value 3294119 Lucidenic acid J_RT2 Missing Value 1510436 4626796 Missing Value Missing Value Missing Value Pro Trp Val 4018663 15309 315207 Missing Value 2258035 Missing Value Thr His Cys Asn Gln 326792 33067 1473792 Missing Value Missing Value 1573746 3-hydroxytetradecanoylcarnitine_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 7708867 4-Hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 6-deoxy-2-O-((2Z)-2-methylbut-2-enoyl)hexopyranoside 3827539 Missing Value Missing Value 794166 740071 574841 5b-Cyprinol sulfate_RT6 Missing Value 2546568 15286030 Missing Value Missing Value 22093 Asn Pro Lys Ala Met 735610 3700007 640228 Missing Value Missing Value 19866960 Leu Trp Trp_RT3 Missing Value 5012817 19227890 Missing Value 416623 3301977 Gly Glu Gly Thr Glu_RT2 Missing Value Missing Value Missing Value 1025432 Missing Value Missing Value Ala Pro Leu Arg Pro_RT3 Missing Value 1722587 49797 Missing Value Missing Value Missing Value (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 933336 1604532 1171804 624307 1523101 1231519 18-hydroxy-9R,10S-epoxy-stearic acid_RT1 6654696 4716069 240326 1853766 2737013 Missing Value Heptaethylene glycol p-tert-octylphenyl ether_RT1 Missing Value 3076089 2016932 Missing Value Missing Value Missing Value Octapropylene glycol monobutyl ether_RT1 5936591 Missing Value 12669080 17521130 17578400 8069861 Lys His Met_RT5 85511 12176570 16649210 Missing Value Missing Value 21836440 (R)-Butaprost (free acid) 19203 704481 218113 60670 Missing Value 785456 16-oxo-octadecanoic acid_RT1 1542492 85188380 9476664 15929610 63709120 160436500 Asp His Ser_RT2 1183412 Missing Value Missing Value Missing Value Missing Value 2779565 Methyl (2E)-3-(5-(acetyloxy)-9-(furan-3-yl)-4-hydroxy-3,3,5a,9a-tetramethyl-7-oxododecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-11b(1H)-yl)prop-2-enoate_RT2 1053097 2847570 2781504 Missing Value 322178 3891145 Arg Cys His Missing Value Missing Value Missing Value Missing Value Missing Value 1643273 Myristoyl-L-carnitine Missing Value Missing Value Missing Value Missing Value Missing Value 1581751 His-Met-Lys_RT6 1610183 11187850 10546630 Missing Value Missing Value 3831369 PC(12:0/0:0)_RT1 129982800 115704100 97736650 99124940 141729600 98176760 4-Hydroxystachydrine_RT3 3236450 3296051 4363820 5554118 4535974 3641847 Ser Trp Trp_RT5 Missing Value Missing Value Missing Value Missing Value Missing Value 5193262 Sulfamisterin_RT2 1915034 Missing Value Missing Value 3164713 Missing Value 28381030 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol_RT3 4330909 2196463 2841436 Missing Value Missing Value 5326031 Trp Trp Lys Missing Value Missing Value 262429 Missing Value Missing Value 1466217 1-[(4-Methylphenyl)sulfonyl]-4-(3-nitro-2-pyridinyl)piperazine Missing Value 3189353 Missing Value Missing Value Missing Value 8031649 Phe Trp Val_RT1 Missing Value 1252972 Missing Value Missing Value Missing Value Missing Value Ala Pro Phe_RT2 Missing Value Missing Value 1397910 Missing Value Missing Value Missing Value Ptilosteroid B_RT3 2675564 7576829 5450734 635062 1247911 21325910 CB-25 Missing Value Missing Value 1674588 Missing Value Missing Value Missing Value APC Missing Value 26478 669683 Missing Value Missing Value Missing Value His Lys Lys_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 710915 Detigloylswietenine, 2-Hydroxy, 8,30-epoxide, 3-acetate Missing Value Missing Value 2442613 Missing Value Missing Value Missing Value 3.beta.,5.beta.-Tetrahydrocortisone 3,21-diacetate_RT1 Missing Value Missing Value 9076126 Missing Value Missing Value Missing Value Sulfamisterin_RT6 Missing Value 3040039 Missing Value Missing Value Missing Value 8812843 Methylgallic acid-O-sulphate_RT1 Missing Value Missing Value Missing Value 7121610 Missing Value Missing Value Charine 3381003 608206 1289468 516097 3728340 1225551 ent-8,11-diepi-8-F2c-IsoP_RT1 10125550 1081997 Missing Value Missing Value Missing Value Missing Value 2-Chloro-6-(trifluoromethoxy)benzo[d]thiazole 981925 3651004 Missing Value Missing Value Missing Value 40659 Lys Val Val Ala Gly_RT5 197199900 554000600 733688800 427460100 132720300 1136852000 Levoglucosan_RT2 111971300 6210118 1362569 4097125 21470 10431210 Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2',3'-diacetate Missing Value Missing Value 1485694 Missing Value Missing Value Missing Value Cluster of Lucidenic acid C_RT1 Missing Value 1454910 1508883 Missing Value Missing Value 6540039 Lucidenic acid C_RT1 Missing Value 1454910 1508883 Missing Value Missing Value 1618642 Emetamine_RT1 Missing Value 1454910 1508883 Missing Value Missing Value 4921399 .beta.-Alanine, N-[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-, ethyl ester_RT1 Missing Value 6946490 5746927 Missing Value Missing Value 6564334 KHIVORIN_RT3 Missing Value Missing Value 2086131 Missing Value Missing Value 16062880 Cucurbitacin H_RT3 2670953 Missing Value Missing Value Missing Value Missing Value 75905270 7-Methylguanosine Missing Value 2162063 2717925 39776 Missing Value 366149 Methyl {[(4-methoxyphenyl)sulfonyl]amino}acetate Missing Value Missing Value Missing Value Missing Value Missing Value 1737842 Ala Trp Trp_RT5 136887 17561830 11863020 Missing Value Missing Value 34682480 Apixaban Missing Value Missing Value Missing Value Missing Value Missing Value 3911659 Thr Arg Ser_RT2 610218 5373179 Missing Value Missing Value Missing Value 10058350 Chenodeoxycholic acid sulfate_RT3 129602000 59002470 194211400 Missing Value Missing Value 205507200 Thr Arg Met 305619 4675237 407142 Missing Value Missing Value 4338600 Lys Cys His_RT2 13669920 24560940 12358420 6186334 8726014 67925550 Lucidenic acid H_RT2 4474121 8949680 7919310 8307855 3180464 3184231 Pro Glu Leu 3428795 Missing Value Missing Value 4761486 5125833 88616 Gln Ser Leu 2146771 Missing Value 43273 1065255 4221825 Missing Value Cucurbitacin H_RT1 1566351 Missing Value 11848780 Missing Value Missing Value 32412360 Ursodeoxycholic acid 3-sulfate_RT6 211303300 27569700 1644132000 Missing Value 399230700 Missing Value N-.alpha.-(tert-Butoxycarbonyl)-L-valine 53576320 46080030 6941610 8939005 26947480 2756153 Undecanoylcarnitine_RT1 Missing Value Missing Value Missing Value Missing Value 2821481 Missing Value Ala Arg Glu Arg_RT3 Missing Value Missing Value 3753535 Missing Value Missing Value 17072920 Ascorbyl stearate_RT5 2569351 Missing Value Missing Value Missing Value 260262 161435 N-palmitoyl glutamic acid_RT3 Missing Value Missing Value 4085742 Missing Value Missing Value 329629 Histidinyl-Hydroxyproline_RT2 Missing Value 4979044 Missing Value Missing Value Missing Value Missing Value Asn Met His_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2587733 Caffeoylferuloylspermidine_RT4 Missing Value Missing Value 2833722 Missing Value Missing Value Missing Value Daphniphylline 1732913 1730017 4293916 828876 Missing Value 839093 Met His Lys_RT3 6734543 13165180 7703291 212027 69935 35368790 3-[(Pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide_RT2 Missing Value 900854 8625406 Missing Value Missing Value 2712958 20-acetoxy-clavulone III_RT1 849247 3017724 12039890 543017 4982287 17094950 (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate_RT1 14036000 Missing Value Missing Value Missing Value Missing Value Missing Value Cucurbitacin S 2705991 11899460 14725990 Missing Value 5012145 66236140 T2 Toxin Missing Value 1502103 Missing Value Missing Value Missing Value Missing Value Cys His Lys_RT4 473587 7327332 102308 Missing Value Missing Value 16537240 Hydroxyprolyl-Valine_RT2 Missing Value 89499 1938280 Missing Value Missing Value Missing Value Pro Lys Lys Val Gly_RT1 Missing Value Missing Value 1261355 4356893 Missing Value 938824 Glu Thr Leu Leu Ser_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2759338 Ser Trp Trp_RT1 Missing Value 56598 22463 Missing Value Missing Value 3919901 IC202B_RT2 Missing Value Missing Value 44992440 Missing Value Missing Value Missing Value Cys Ala Arg Ile Thr_RT2 Missing Value Missing Value 2587642 Missing Value Missing Value Missing Value Alnuside A Missing Value 871214 Missing Value Missing Value Missing Value 197950 2-Chloro-4-methyl-1,3-thiazole-5-sulfonamide_RT2 10993500 12490560 10513040 7979192 9851679 8631365 Met Leu Arg Ala Ala Missing Value Missing Value Missing Value Missing Value Missing Value 6894918 Teucryeminone_RT3 Missing Value 59074 Missing Value Missing Value Missing Value 2322455 Hovenine A Missing Value 361553 73838 Missing Value Missing Value 6466978 N-(2-Hydroxyethyl)-11(12)-epoxy-5Z,8Z,14Z-eicosatrienamide_RT2 1036066 23367660 Missing Value Missing Value Missing Value Missing Value Methymycin_RT2 Missing Value 53739870 113944400 Missing Value Missing Value 86247250 SR 49498_RT2 1454169 1395810 1102135 Missing Value 141616 4470895 CAY10570 Missing Value 1182356 Missing Value Missing Value Missing Value Missing Value Ala His Gly Val Asp Missing Value Missing Value Missing Value Missing Value Missing Value 13707930 Randilongin 1500606 Missing Value Missing Value Missing Value 1746242 22064 Galactosylglycerol 2192300 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol-N-biotinoyl-1,5-diampentane_RT1 Missing Value Missing Value 41171 Missing Value Missing Value 3933900 2-Hydroxymyristoylcarnitine_RT1 108981 Missing Value Missing Value 344682 Missing Value 876793 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 263971 Missing Value Missing Value Missing Value Missing Value 73094620 Gly Ser His 18851640 7466687 9028369 9001486 5466646 45292360 Epinephrine sulfate Missing Value 3491727 842856 Missing Value Missing Value Missing Value Ketogluconic acid methyl ester_RT2 Missing Value 383766 Missing Value Missing Value Missing Value 2566720 FR901465 2543332 Missing Value Missing Value 1563607 Missing Value 28414 N-oleoyl threonine 2437512 Missing Value 240527 Missing Value Missing Value Missing Value Arbekacin Missing Value Missing Value 2519145 Missing Value Missing Value Missing Value Melleolide G_RT3 Missing Value 7170333 Missing Value 187741 Missing Value 548828 LysoPE(22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 970903 890127 779687 Missing Value 2656753 1494530 N6-2-(4-Aminophenyl)ethyladenosine_RT1 Missing Value 1194849 5830772 Missing Value Missing Value 109994 Methylgallic acid-O-sulphate_RT2 87051 15809870 Missing Value 5058608 Missing Value Missing Value Met Thr Asn Leu Gly 1916227 1070909 Missing Value Missing Value Missing Value 5933196 eurysterol B sulfonic acid_RT3 Missing Value 2323477 477900 Missing Value Missing Value 8596146 Urothion 2913283 7242413 13564640 3817039 1626097 7614508 meta-O-Dealkylated flecainide_RT4 17454010 Missing Value 66166 24447 958067 486667 3-Amino-2-hydroxy-5-sulfobenzoic acid 107440700 93209050 14140760 17152060 37579230 8244565 Kurilensoside E_RT2 3101058 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 745110 759324 233545 1882911 607435 6538417 Ponasteroside A_RT2 3583253 Missing Value Missing Value 86982 209737 229585 Lys Lys Arg Missing Value 72960800 Missing Value Missing Value 83980800 23215060 Cinncassiol C 1984751 Missing Value 40764 Missing Value Missing Value 263075 Dichotosinin_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2559367 Lys Lys Phe 527543 Missing Value Missing Value Missing Value Missing Value 3653289 N-Sulfo-D-glucosamine_RT3 Missing Value Missing Value Missing Value Missing Value 3927828 Missing Value 7-Sulfocholic acid_RT6 Missing Value 1402793 2867194 Missing Value Missing Value 2445862 Ganoderic acid R 1470229 1822435 Missing Value Missing Value Missing Value Missing Value His Thr Gly 13014 Missing Value Missing Value Missing Value Missing Value 1108592 Thr Leu Thr Gly Lys Missing Value 7776117 22707920 3311656 Missing Value 10536600 Arachidonoyl-1-thioglycerol 25710 169473 640897 Missing Value 43322 Missing Value Propylene glycol alginate Missing Value 3040750 9449805 513132 25883 20586900 1-(Chloroacetyl)-4-(4-fluorophenyl)piperazine Missing Value Missing Value 59998 Missing Value Missing Value 3072140 Lys Ser Thr Leu Thr Missing Value Missing Value 3418611 Missing Value Missing Value 285593 9-Methyluric acid_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 7077941 N.epsilon.-Biotinyl-L-lysine amide 1860326 1064396 2261750 584029 3053742 519520 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 125807 Missing Value Missing Value Missing Value 1288942 Missing Value 2-Chloro-4-methyl-1,3-thiazole-5-sulfonamide_RT1 Missing Value 27240230 16025660 18747790 21379920 10941610 Ala Phe Thr_RT2 Missing Value 6068569 15061700 Missing Value Missing Value Missing Value Melleolide G_RT5 1051758 5638678 9226589 Missing Value Missing Value 4494154 His Asp Trp Missing Value 9436182 19548750 Missing Value Missing Value 69735 Palmitoleoyl 3-carbacyclic Phosphatidic Acid Missing Value Missing Value 643714 Missing Value Missing Value 27573 3-Sulfodeoxycholic acid_RT9 Missing Value 12614990 Missing Value Missing Value Missing Value Missing Value Goshonoside F4 1030721 Missing Value Missing Value Missing Value Missing Value Missing Value Asp Arg Lys Lys Missing Value Missing Value 4069293 Missing Value Missing Value Missing Value Ala Leu Val Lys Ala_RT6 980448 22921940 17042420 911661 1605909 15914630 Asn Leu Pro Ala Lys Missing Value Missing Value 11157840 Missing Value Missing Value Missing Value Val Pro Glu Pro Lys_RT1 722623 Missing Value 111817 Missing Value 89290 87464 Lys Gly Ala Cys Lys_RT2 67543740 Missing Value 64325900 Missing Value 26907240 292861600 IC202C_RT4 Missing Value Missing Value Missing Value Missing Value Missing Value 14141890 Neomethymycin_RT1 Missing Value 10842840 Missing Value Missing Value Missing Value Missing Value N-Methylparoxetine 5031349 2647130 731227 2862143 Missing Value 4906158 Avenic acid B_RT2 Missing Value Missing Value 6983004 Missing Value Missing Value Missing Value (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine 1012456 Missing Value Missing Value Missing Value Missing Value Missing Value Pro Trp Tyr_RT1 Missing Value 1691149 Missing Value Missing Value Missing Value Missing Value Teucryeminone_RT7 517269 3939926 5628670 Missing Value 20825 19349030 Pro Arg Gly_RT2 3241617 3427974 3009654 3357553 3720256 2304802 Syringaresinol_RT2 Missing Value 3213918 Missing Value Missing Value Missing Value 551244 Thr Glu Lys Asp Glu Missing Value 2097866 Missing Value Missing Value Missing Value Missing Value Tributyl phosphorotrithioate Missing Value Missing Value 796145 Missing Value Missing Value 6877287 Undecanoylcarnitine_RT4 Missing Value 25139150 Missing Value Missing Value Missing Value 17977240 Glu Lys Arg Lys_RT2 154755000 109510400 824033900 27316090 40885730 75173250 Ser Arg Ala Val Cys Missing Value Missing Value 4949583 Missing Value 283776 992396 Lys Tyr Met Missing Value 793204 7229122 Missing Value Missing Value 4307307 Met Asn His_RT3 851277 1649502 46456970 Missing Value 2080185 136619 [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl]-3,8-diacetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate_RT1 Missing Value Missing Value 3164782 Missing Value Missing Value 158276 S-Furanopetasitin_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 3656387 PC(O-2:0/O-1:0) Missing Value Missing Value Missing Value Missing Value Missing Value 7549932 Gln Lys Lys Leu Ala Missing Value 8419223 Missing Value Missing Value Missing Value 2904410 Arg Glu His_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 17592550 Ala Val Asp Missing Value Missing Value Missing Value Missing Value Missing Value 9434648 Gln Met Met Missing Value Missing Value 3106214 Missing Value Missing Value Missing Value Tri-Boc-hydrazinoacetic acid Missing Value Missing Value Missing Value Missing Value Missing Value 46982850 Cluster of HoPhe-Nap-OH 296473500 73654680 106233500 334261200 453090700 382954400 HoPhe-Nap-OH 895657 1691868 177807 51676 Missing Value 3583973 Nap-HoPhe-OH 295577700 72001620 106055600 334209800 453090700 380297000 N1-(2,4-Dinitrophenyl)ethane-1,2-diamine_RT1 295577700 71962810 106055600 334209800 453090700 379370400 Ethiin_RT1 895657 1653067 177807 51676 Missing Value 2657731 Glu Thr Cys_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 9052778 meta-O-Dealkylated flecainide_RT2 32734450 800268 1187370 24436 1444441 2097809 Glycochenodeoxycholate-3-sulfate_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 63896930 N-palmitoyl threonine 14516750 Missing Value Missing Value Missing Value Missing Value Missing Value 11R-HOME(12E)_RT2 Missing Value 229904 26527510 Missing Value 10654770 Missing Value Lyciumoside VIII Missing Value 1417393 Missing Value 28794 Missing Value Missing Value Glu Lys Arg Lys_RT1 4647936 9180862 75075510 1770611 270209 1211200 3,7,12-Trioxochola-1,5-dien-24-oic Acid_RT1 1120817 36293370 66238540 Missing Value 2820762 48920650 PG(6:0/6:0) Missing Value Missing Value Missing Value Missing Value Missing Value 13872560 Ser Lys Cys Pro Leu_RT1 Missing Value 1390953 4576098 Missing Value Missing Value 13437720 Asparaginyl-Asparagine Missing Value Missing Value Missing Value 3394502 Missing Value 2497137 Clitocine 4832127 907407 2117867 1492749 3546628 3795820 Glu Ser Thr Lys_RT3 2586168 13423880 11268870 5518097 542285 55192730 Lys Thr Glu Lys_RT1 448739 226572 4378198 Missing Value Missing Value 518251 Val His_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 35487390 meta-O-Dealkylated flecainide_RT5 28437870 1070691 2612220 Missing Value Missing Value 1921205 Gly Gly Asn Glu Glu Missing Value Missing Value 110232 5203805 3628704 3652050 N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)benzamide_RT2 59044 Missing Value 87789 2326181 3624972 567880 Sulfometuron methyl Missing Value 349190 Missing Value Missing Value Missing Value 1627193 Sulfolithocholic acid Missing Value Missing Value 7378970 Missing Value Missing Value 1387548 3alpha,7alpha-Dihydroxy-5beta-cholan-24-al_RT1 2959206 1615936 5096019 1110472 13162590 2680869 10-Deacetylbaccatin III Missing Value Missing Value 84784 Missing Value Missing Value 943095 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid_RT1 Missing Value Missing Value 6988051 Missing Value Missing Value Missing Value 3,4-Ethylenedioxymethcathinone Missing Value 648656 2369580 1633130 Missing Value 3562857 Asn Asn Ala_RT2 8063272 614340 1440076 5330167 19315350 4348672 Apuleirin_RT2 Missing Value 1507491 Missing Value Missing Value Missing Value Missing Value N-Sulfo-D-glucosamine_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 21951350 Ala Ala Ala Arg Phe_RT2 Missing Value 651926 3013639 Missing Value Missing Value 156429 2-Phenylaminoadenosine_RT1 Missing Value 1349034 Missing Value Missing Value Missing Value Missing Value Asp Arg Gln Arg Missing Value 2573258 Missing Value Missing Value Missing Value Missing Value Cluster of Asp Arg 1502558 Missing Value Missing Value Missing Value Missing Value 3588765 Asp Arg Missing Value Missing Value Missing Value Missing Value Missing Value 993503 GlcNAc.beta.-Sp 1502558 Missing Value Missing Value Missing Value Missing Value 3588765 13(14)-EpDPE 28603860 3747688 Missing Value Missing Value 793173 Missing Value Norfluoxetine glucuronide 66690620 74183110 36000870 84346370 87346030 42863320 Lys Ser Leu Ala Met_RT5 Missing Value Missing Value 2587983 Missing Value Missing Value 17815800 (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside Missing Value Missing Value Missing Value Missing Value 5296407 7625309 Okanin Missing Value Missing Value Missing Value Missing Value Missing Value 7879846 Telbivudine 1214181 4160325 2821122 Missing Value Missing Value 39340950 Tyrosyl-Glycine Missing Value 2720866 Missing Value Missing Value 19083 702634 Leu Cys His Asp_RT1 Missing Value 1044474 Missing Value Missing Value Missing Value Missing Value N-{[4-(Trifluoromethyl)phenyl]carbamothioyl}benzamide 12371380 12004640 4346624 8743430 10971520 3419223 Ganoderic acid A_RT3 2671021 3158239 37575720 Missing Value Missing Value Missing Value 2-Chloro-N-[2-(trifluoromethyl)-1H-1,3-benzodiazol-5-yl]acetamide 1518598 8866320 8292872 2978323 898532 1880455 Trp Lys Met_RT1 112932 576033 Missing Value Missing Value Missing Value 1041972 2-Isopropyl citrate_RT4 Missing Value Missing Value 9088751 Missing Value Missing Value Missing Value 4-O-Methylmelleolide_RT2 Missing Value Missing Value 4103392 Missing Value Missing Value Missing Value 2-deoxy-ribonic acid_RT1 10705870 12692920 13628260 6161436 5982998 26508970 desferrioxamine G Missing Value 384030 2752971 Missing Value Missing Value Missing Value Pantoprazole sulfide Missing Value 1059824 Missing Value Missing Value Missing Value Missing Value Leu Lys Gln Arg 178294 778357 2892016 Missing Value Missing Value 573708 Asn Val His_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2229804 R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)-5,5-dimethyloxazolidin-2-one Missing Value Missing Value 2039768 Missing Value Missing Value Missing Value Diphenhydramine N-glucuronide_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 10667160 PC(15:1(9Z)/0:0) Missing Value Missing Value 7132361 Missing Value Missing Value Missing Value His Ser Ser 801540 84223 30360100 Missing Value Missing Value Missing Value AM1235 Missing Value Missing Value 3665717 Missing Value Missing Value Missing Value Thioxanthine monophosphate 2912538 3153828 2617506 1522436 5044082 17393190 Scilliroside_RT5 Missing Value Missing Value 1880746 Missing Value Missing Value 3177183 Citbismine A Missing Value Missing Value 1565297 Missing Value Missing Value Missing Value PS(12:0/0:0) Missing Value Missing Value Missing Value Missing Value Missing Value 2131827 Homoharringtonine_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 1290750 Methylthiomethyl 2-methylbutanethiolate_RT2 27203400 24010760 18254490 14175670 16433560 15207000 Ser Leu Val Ser Asp_RT1 Missing Value Missing Value 451332 50853 7193050 7254598 5-(Trifluoromethoxy)-1H-indole-2,3-dione_RT2 693737400 629501700 625331300 677308800 667109000 613298700 Tyr Arg Thr Missing Value 44821 6414281 Missing Value Missing Value 386611 3,5-Bis(methylsulfonyl)benzamide Missing Value Missing Value Missing Value 15056790 Missing Value Missing Value His Asn_RT2 Missing Value 29413 2395491 Missing Value Missing Value Missing Value His-Trp-Lys_RT1 Missing Value Missing Value 1416529 Missing Value Missing Value Missing Value Lucidenic acid B_RT2 Missing Value 8075729 7118615 Missing Value 441496 5620191 2H-Tetrazole-2-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl- Missing Value 18921 3414192 24807 21945 45707 Frangulanine_RT2 Missing Value 435678 1374253 Missing Value Missing Value Missing Value Gln Val His_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 11523270 N-Methylcalystegine C1_RT2 Missing Value Missing Value 916186 Missing Value Missing Value 10452520 (4beta,5beta,6beta,14beta,15alpha,20S,22R)-5,6-Epoxy-4,14,15-trihydroxy-1-oxowitha-2,24-dienolide Missing Value Missing Value 15843270 Missing Value Missing Value 6451616 Glu Glu His_RT1 723662 Missing Value Missing Value 63619 1635027 15669360 ent-8-epi-8-J2-IsoP 2733931 Missing Value Missing Value Missing Value Missing Value Missing Value Met-Pro-Arg 97098740 25562890 56183160 19532620 72454360 12305700 Phe His Cys 19976700 6583165 3510829 5567739 53525460 9770886 Miglitol_RT1 27126 15404 1245217 Missing Value Missing Value Missing Value 4-[(4-Oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid 1218169 5076457 1503555 212872 Missing Value 1614980 16:3 Cholesteryl ester 18938770 74969420 603039 111995900 133559600 120560600 6-beta-Naltrexol 4081545 787453 3225244 636778 1209718 518936 Gly Cys His Missing Value 239611 Missing Value 365867 Missing Value 3906084 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol_RT2 1764190 5231624 57974 7347634 7389372 6589196 Dimethenamid_RT1 5064610 6967503 3950131 16593950 3753622 8376780 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside 54101360 13236790 20052340 12871440 76307360 27721470 Trospium 3886845 27550 Missing Value Missing Value Missing Value Missing Value Pendulin Missing Value 16219 2032761 Missing Value Missing Value 95391 5-Acetamidovalerate_RT2 Missing Value 427751200 Missing Value Missing Value Missing Value Missing Value 5-hydroxypropafenone 2368368 Missing Value Missing Value Missing Value Missing Value Missing Value 5-(Trifluoromethoxy)-1H-indole-2,3-dione_RT1 3791513000 3790489000 3455131000 3853713000 3884034000 3363191000 Tyr Tyr Tyr Missing Value Missing Value Missing Value Missing Value Missing Value 1114231 Gly Glu Val Leu Ala_RT1 203298 2604614 1126407 Missing Value Missing Value 404817 Synthalin_RT1 7507749 Missing Value Missing Value Missing Value Missing Value Missing Value Aspochalasin H Missing Value Missing Value 2534652 Missing Value Missing Value Missing Value Orotic acid 4006213 505385 2042404 593534 Missing Value 11429790 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 26226 Missing Value Missing Value Missing Value 2711645 111599 11,13,14-Trihydroxyhetisan-2-yl acetate_RT1 1124592 2242482 6146476 2557350 2106295 404491 Glu Leu Asp Asp Missing Value 94916 Missing Value Missing Value Missing Value 4627975 Asp Lys Thr Missing Value Missing Value Missing Value Missing Value Missing Value 7134860 Prenyl apiosyl-(1->6)-glucoside 4658379 Missing Value 2149986 243865 22153810 3622092 Glu Ser Leu Met Lys_RT2 Missing Value 193702 964442 Missing Value Missing Value 70500120 D-2,3-Dihydroxypropanoic acid 7853106 7214675 11091150 2626690 2388062 8372780 L-3-Hydroxykynurenine Missing Value Missing Value Missing Value Missing Value Missing Value 10058300 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT2 14390670 Missing Value 7706819 Missing Value 1925694 3081938 Val Gly Ile Ser Asp Missing Value Missing Value 6544960 Missing Value Missing Value 2347468 2-(4-Fluorophenyl)-1,3-thiazole-4-carbaldehyde 597662 Missing Value Missing Value Missing Value Missing Value 1658664 Purpuride 386680 109183 2528548 Missing Value Missing Value Missing Value Lys Val Val Ala Gly_RT4 800572 1231023 Missing Value 4714231 2443415 Missing Value Desacetycefapirin 23166180 4321713 900463 Missing Value Missing Value 1736278 His Glu Gly_RT3 Missing Value Missing Value Missing Value 2974434 Missing Value Missing Value meta-O-Dealkylated flecainide_RT6 9670031 232883 Missing Value Missing Value 259679 Missing Value Asp Ile Lys Glu Met_RT3 Missing Value Missing Value 600415 Missing Value Missing Value Missing Value Rosmaricine_RT2 1520964 941014 5007844 Missing Value 597959 404423 Ala Tyr Trp Missing Value Missing Value Missing Value Missing Value Missing Value 1644515 (2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal Missing Value Missing Value Missing Value Missing Value Missing Value 3829510 Asacoumarin A_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 41355770 Ala Val Ala_RT1 3467174 Missing Value Missing Value Missing Value 5133177 Missing Value dolichyl diphosphate Missing Value Missing Value Missing Value Missing Value Missing Value 3523240 Sulfamisterin_RT1 1102618 1169001 161485 Missing Value 623711 15159220 Heptenophos 1091503 2691386 2641596 Missing Value Missing Value 115866 IC202C_RT3 Missing Value 62650 12745680 Missing Value Missing Value 410268 Berteroin_RT2 1375784 Missing Value Missing Value Missing Value Missing Value Missing Value Arg Phe Val_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 719790 Methyl 3-hydroxy-5-(trifluoromethyl)-2-thiophenecarboxylate 24962620 25088800 15878330 13255120 15645890 13813470 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-apiosyl-(1->2)-glucoside Missing Value Missing Value 2127943 Missing Value Missing Value Missing Value Pilosanol C 9684683 Missing Value 6802631 Missing Value 3322400 7206592 Glu Trp Phe_RT3 Missing Value 893488 Missing Value Missing Value Missing Value 6023006 Ser Thr Arg_RT1 7192758 13784850 Missing Value Missing Value Missing Value Missing Value TyrMe-Ile-OH Missing Value Missing Value Missing Value Missing Value Missing Value 975482 L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol_RT1 291296 63153 Missing Value 1044595 Missing Value 3073821 Asp Pro Ala Missing Value Missing Value Missing Value Missing Value Missing Value 3409899 Leu Lys Leu Missing Value Missing Value Missing Value Missing Value Missing Value 4159740 Folinic acid 966280 2803847 2336419 Missing Value 2872008 2512439 15-Deoxyoxalicine B_RT2 Missing Value Missing Value 2481413 Missing Value Missing Value Missing Value Istradefylline Missing Value Missing Value Missing Value Missing Value Missing Value 103702200 Tolcapone Missing Value 2248688 Missing Value 73939 131242 Missing Value Ptilosteroid C_RT4 1556582 2684368 163038000 Missing Value Missing Value 175081200 N-Benzoylaminopurine_RT2 Missing Value 1079391 2925155 Missing Value 789574 405900 Endoxifen sulfate 763859 Missing Value Missing Value Missing Value 232704 4650591 1-(5-Chloro-2-hydroxyphenyl)-3-(2-furyl)-1,3-propanedione 2880756 3282086 Missing Value Missing Value Missing Value 864208 His-Pro-Lys 23454 885510 32353 Missing Value Missing Value 933199 Niazirinin Missing Value Missing Value 2402318 Missing Value Missing Value Missing Value Leu Tyr Missing Value 1649392 4472584 Missing Value Missing Value 733715 Phaseolic acid 499937 Missing Value 2388083 Missing Value Missing Value 2767044 3',4',5'-Trimethoxycocaine_RT2 Missing Value Missing Value 6478178 Missing Value 970380 1006286 4,4-Difluoro-1-phenyl-1,3-butanedione 101574 Missing Value 2002607 302400 Missing Value 56005 N,N-Dibutyl-N'-(3-chloro-2-methylphenyl)urea 227651 502336 42995 22151 Missing Value Missing Value Desmethylazelastine Missing Value 2552377 Missing Value Missing Value Missing Value Missing Value Benzoquinoneacetic acid 5628132 5500984 4722484 4064520 4473983 4583011 Ser-Tyr Missing Value 1365278 139796 Missing Value Missing Value 836154 Lucidenic acid I_RT1 Missing Value 1792405 1547476 Missing Value Missing Value 906288 Thr-Trp-Arg_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 9539719 PE(12:0/18:3(9Z,12Z,15Z))_RT1 1726497 963526 157872 Missing Value Missing Value 63036 Ser His Glu Ala Glu_RT2 Missing Value Missing Value 1538490 Missing Value Missing Value Missing Value N-Desbenzyl-N-tert-butyloxycarbonyldonepezil 29438 294532 3519799 Missing Value Missing Value Missing Value Histidinyl-Glycine 31879250 673584 6443674 5176276 Missing Value 190598300 PyroGlu-Gly-Lys Missing Value Missing Value Missing Value Missing Value Missing Value 1314256 Narceinone Missing Value Missing Value 2959521 Missing Value Missing Value Missing Value Met Met 5069177 3302833 3202231 3988916 4044852 10235880 Hydroxypropionylcarnitine_RT2 Missing Value 59288010 1024977 Missing Value Missing Value 1221479 Val Thr Arg Arg Missing Value 28922 8218310 Missing Value Missing Value Missing Value Indoxylglucuronide Missing Value 2521572 Missing Value Missing Value Missing Value Missing Value Gln Gln Ile_RT3 Missing Value 799541 3670542 3338442 223434 Missing Value 1-(2,4-Dinitrophenyl)-2-phenylhydrazine Missing Value Missing Value Missing Value Missing Value Missing Value 3824296 Gln Leu Asp 48541090 31506780 60011700 26937570 80301590 25008770 Glu His Glu_RT2 40740 Missing Value Missing Value Missing Value Missing Value 11273320 3,6-Ditigloyloxytropan-7-ol Missing Value 61841 3219049 Missing Value Missing Value Missing Value Gly Ser Tyr Missing Value Missing Value Missing Value Missing Value Missing Value 10759210 N-(2-Carboxymethyl)-morpholine_RT3 329593500 Missing Value 258268900 Missing Value Missing Value Missing Value Ser Gln Leu Lys 1512033 Missing Value Missing Value Missing Value 21063 Missing Value Physostigmine_RT1 Missing Value 222448 1436682 Missing Value Missing Value Missing Value PG(14:1(9Z)/14:1(9Z)) Missing Value Missing Value 526008 Missing Value Missing Value Missing Value Semimyrtucommulone Missing Value Missing Value 10448010 Missing Value Missing Value 21324340 (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate Missing Value 4215868 44302 56198 Missing Value Missing Value 2-(3,4-Dimethoxybenzamido)thiophene-3-carboxamide Missing Value Missing Value Missing Value Missing Value Missing Value 2666098 Lipoyllysine Missing Value Missing Value Missing Value Missing Value Missing Value 6025652 (-)-Neolinderatin_RT2 1363510 1091033 1652742 24322 Missing Value 1677440 Tyr Lys Lys 12349 Missing Value Missing Value Missing Value 4518978 Missing Value Met Phe Trp Missing Value Missing Value 1068626 Missing Value Missing Value Missing Value Erythrose_RT2 816317 Missing Value 23745860 Missing Value Missing Value Missing Value LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))_RT4 3139614 2673262 14255260 746903 1607708 2416153 PA(18:3(6Z,9Z,12Z)/14:1(9Z))_RT2 12966 779177 17143030 Missing Value 1430607 14558690 Val Ser Gly Pro Glu Missing Value 2702487 21920300 Missing Value Missing Value 2464544 Asp Arg Glu 273796 135781 705726 1093869 Missing Value 8247987 Lys Tyr Thr Arg_RT1 Missing Value Missing Value 2630162 Missing Value Missing Value Missing Value 5-(2-Amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-tert-butylpyridine-3-sulfonamide 510659 20392960 Missing Value 47592 206437 799969 Asn His Lys Missing Value Missing Value Missing Value Missing Value Missing Value 8258644 Ala Ala Ala Arg Phe_RT3 Missing Value Missing Value 1238705 Missing Value Missing Value Missing Value (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT3 691764 2492146 2634025 Missing Value Missing Value Missing Value Anisodamine_RT1 Missing Value Missing Value 5189939 Missing Value Missing Value Missing Value Lumisterol 3 879199 940314 4224881 Missing Value Missing Value 4225150 Arg Leu His Asp Missing Value Missing Value 2097544 Missing Value Missing Value Missing Value Orbencarb_RT2 2520379 Missing Value 1752691 3158280 Missing Value 5241588 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide) Missing Value Missing Value Missing Value Missing Value Missing Value 943077 DIBOA-Glc Missing Value Missing Value Missing Value Missing Value Missing Value 16298250 Pro Thr Val Asn Cys 724052 357574 Missing Value Missing Value Missing Value 8504222 Fesoterodine Missing Value 99283 2783215 Missing Value Missing Value 98797 Ustiloxin D 3936839 Missing Value 21315370 Missing Value 6306453 28776680 Ser-Met-OH Missing Value 393830 1777140 26725 Missing Value 105470 Protofarrerol 3499522 Missing Value 243788 Missing Value Missing Value Missing Value Ser Gln Glu 1603289 544891 988710 119565 Missing Value 4324769 2-(1,4-Diazepan-1-yl)-1,3-benzothiazole 588330 Missing Value 3180897 Missing Value 1844127 Missing Value Thr Asp Glu_RT2 395694 8689655 1779246 5764330 Missing Value 25966270 N-(4-Methylsulphonyl-3-nitrophenyl)piperazine_RT1 Missing Value 4092633 Missing Value Missing Value Missing Value Missing Value Sakacin P_RT1 Missing Value 107965 3081170 Missing Value Missing Value 122194 Ser Gln Asp Val Ser Missing Value 1386444 Missing Value Missing Value Missing Value Missing Value 4-[(2-Furanylmethyl)thio]-2-pentanone 7386 Missing Value Missing Value 340815 Missing Value 1513994 Ser His Glu Ala Glu_RT1 2986962 6276163 5079534 6227755 2134985 6163019 PE(18:4(6Z,9Z,12Z,15Z)/12:0) Missing Value Missing Value 2124444 Missing Value Missing Value Missing Value 2-Nitroindolo[2,1-b]quinazoline-6,12-dione 901958 7807309 8002759 3110839 946439 2577171 (+)-Echinoisoflavanone_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 1616120 4-[(4-Chlorophenyl)sulfanyl]-1-butanol_RT1 5251732 2000963 1490154 3159449 3955721 4136140 Gly His Asp_RT1 8586694 3357926 38676420 3354524 45612 7323303 Ethyl propyl disulfide_RT1 15593280 6357942 1571441 12763810 2633881 37440020 Gly Pro Asn Missing Value Missing Value Missing Value Missing Value Missing Value 8758948 2-Chloro-4-morpholinothieno[3,2-d]pyrimidine-6-carbaldehyde 693503 1979485 1004488 477790 59446 205651 L-Serine 4665735 4499808 2031639 3305858 1333176 13001930 Ala-Asp-Arg Missing Value 395211 Missing Value 17622170 Missing Value Missing Value 6-Amino-4-(4-chlorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 2982764 Missing Value 84101 Missing Value Missing Value 1359404 N-Cyclopropyl-3,4,5-trimethoxybenzamide Missing Value Missing Value Missing Value Missing Value Missing Value 4025995 2-Dodecylbenzenesulfonic acid 3221422 6719069 4975393 992855 222858 6265140 Lys Leu Arg Val Asp_RT1 663933 1744177 25763740 Missing Value Missing Value Missing Value R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one 609074 117711 2026324 Missing Value 45064 Missing Value 4-[(4-Chlorophenyl)sulfanyl]-1-butanol_RT2 6164663 Missing Value 3643883 930410 Missing Value 8109912 5-phosphonooxy-L-lysine 20439310 4680784 9361407 10377220 20463380 20518820 5-Sulfo-1,3-benzenedicarboxylic acid 7828450 24594210 25947830 12388710 10851940 7789739 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin Missing Value 4907629 Missing Value Missing Value Missing Value Missing Value Gluten exorphin A5_RT1 273979 708488 2838882 Missing Value Missing Value 2442484 Deoxyloganic acid Missing Value 4273090 Missing Value Missing Value Missing Value Missing Value 2-Methyl-4-(2-thienyl)-3-butyn-2-ol Missing Value 1096115 12362870 3062969 1857405 237041100 S-Adenosylmethioninamine 13567 742866 1793988 Missing Value 378299 3828337 2-(Chloromethyl)-5-nitro-1,3-benzoxazole 1351529 Missing Value Missing Value Missing Value Missing Value 2862504 His Val Thr Glu Glu 935751 934833 5399022 Missing Value Missing Value 122206 9-(Tetrahydro-2-furyl)adenine_RT2 Missing Value Missing Value Missing Value 3087265 Missing Value Missing Value Leu Ile His Arg 1351592 5396645 23065670 7752291 354390 1567447 Leu Ala His Tyr Asn_RT1 Missing Value 40713450 Missing Value Missing Value Missing Value Missing Value 1-Deoxy-D-xylulose_RT2 72791080 65544380 89912240 17326880 4080505 14186910 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT1 11500690 Missing Value 3916640 Missing Value Missing Value 3396709 Isotetrandrine_RT3 Missing Value 1376190 5730161 Missing Value Missing Value Missing Value Dihydronaringenin-O-sulphate Missing Value Missing Value 883192 Missing Value Missing Value Missing Value Mukonine Missing Value Missing Value 698370 Missing Value Missing Value Missing Value Purpurin Missing Value Missing Value Missing Value Missing Value Missing Value 3287716 Asn Tyr Asp Arg Missing Value Missing Value 3384249 Missing Value Missing Value Missing Value Asp Glu Phe Missing Value Missing Value Missing Value Missing Value Missing Value 14376460 PG(20:1(11Z)/0:0) 7027368 2669086 7420731 729422 2776219 7936998 Ala Val Ala His Val Missing Value Missing Value Missing Value Missing Value Missing Value 13928220 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate_RT2 2687727 Missing Value Missing Value Missing Value 1966284 Missing Value 3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-methylacrylate Missing Value 2022916 Missing Value Missing Value Missing Value Missing Value 6,9,12,15,18,21-Tetracosahexaynoic acid Missing Value Missing Value 2281606 Missing Value Missing Value Missing Value Valtratum_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2649735 Leu Arg Gly Pro Ser_RT2 16937860 1565309 6151729 7129527 2512361 5941136 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid Missing Value 54616 1766045 54241 Missing Value Missing Value 6alpha-Glucuronosylhyodeoxycholate_RT2 Missing Value Missing Value 3119331 Missing Value Missing Value 435151 Leu Arg Gly Pro Ser_RT1 1121185 Missing Value 8318032 Missing Value Missing Value Missing Value N-(4-Methylsulphonyl-3-nitrophenyl)piperazine_RT2 Missing Value 7818941 Missing Value Missing Value Missing Value Missing Value Triflumizole Missing Value 832377 Missing Value Missing Value Missing Value Missing Value (S)-N-Acetylalanine methyl ester_RT1 Missing Value 308759400 Missing Value Missing Value 267572000 Missing Value 2-(2H-Tetraazol-5-yl)aniline 1898408 1320047 552101 2267045 482935 2814498 4-Nitrophenyl .beta.-D-galacturonide_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 8350856 Leu Gly Arg Leu Val 8272511 Missing Value Missing Value 7867052 30408070 52251370 2,5-Bis(trifluoromethyl)benzenesulfonamide 1352806 Missing Value Missing Value Missing Value Missing Value Missing Value Methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate_RT2 Missing Value Missing Value 15418890 Missing Value Missing Value Missing Value PE-NMe2(O-14:0/O-14:0)_RT2 54560510 Missing Value 9996443 Missing Value 28616240 Missing Value Ala Asn Asp Asp_RT1 1073154 Missing Value 45437 Missing Value Missing Value Missing Value 2-Nitrobenzyl 9H-purin-6-yl sulfide 970727 908042 566046 578432 Missing Value 323130 2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphocholine_RT1 459553 11973030 35266190 53244 Missing Value 2412637 6-(2-Pyridinyl)-1,3,5-triazine-2,4-diamine_RT2 Missing Value Missing Value 3515543 Missing Value Missing Value Missing Value LysoPE(0:0/20:1(11Z)) 1176280 8452882 Missing Value Missing Value Missing Value Missing Value 4-Methoxybutyrylfentanyl 1194756 790916 752245 824312 927730 1654152 Imidazoleacetic acid ribotide Missing Value Missing Value Missing Value 1076724 Missing Value 20772150 N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)benzamide_RT1 Missing Value Missing Value Missing Value 1818062 Missing Value Missing Value PE(O-20:0/0:0) 160663 1719554 57370 Missing Value Missing Value 16238500 Fenamifos sulfoxide 43937 32729 2563225 Missing Value Missing Value Missing Value 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone_RT2 Missing Value Missing Value 9595204 Missing Value Missing Value 495846 Mesotrione Missing Value Missing Value 3292434 Missing Value Missing Value Missing Value Thr Leu 47827 Missing Value 2560030 Missing Value Missing Value 2939107 Pyrraline_RT2 Missing Value 321375 2157262 672990 Missing Value 5715552 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside Missing Value Missing Value Missing Value Missing Value Missing Value 916560 Chlamydospordiol_RT2 1570611 1518393 1182889 1278946 Missing Value 1035817 Dye X-6012-14H Missing Value Missing Value 250313 Missing Value Missing Value 1269986 PE-NMe2(O-14:0/O-14:0)_RT1 14763180 46223940 23345040 59681310 Missing Value 22594930 N-Undecanoylglycine 561935 Missing Value Missing Value 163906 604268 Missing Value 2-(4-Nitrophenoxy)ethanol_RT3 Missing Value 247373 3099108 Missing Value Missing Value Missing Value decyl butyrate 1540432 Missing Value Missing Value Missing Value Missing Value Missing Value 9-HOTE 1420621 129896 Missing Value Missing Value Missing Value Missing Value Castanospermine Missing Value 1566124 Missing Value Missing Value Missing Value Missing Value Phenylalanyl-Threonine Missing Value 2408138 5373096 Missing Value Missing Value Missing Value Pibutidine 161063 4001602 Missing Value Missing Value Missing Value Missing Value 3-Benzoylalanine Missing Value 180913 971105 1057081 Missing Value Missing Value 1-Isopropyl citrate_RT1 5327148 Missing Value Missing Value Missing Value Missing Value Missing Value Imidazoleacetic acid riboside_RT2 Missing Value Missing Value 2477085 Missing Value Missing Value Missing Value Methyldopa Missing Value 594261 Missing Value Missing Value Missing Value Missing Value Indomethacin N-octyl amide Missing Value Missing Value Missing Value Missing Value Missing Value 10269810 1,6-Naphthyridin-5-yl trifluoromethanesulfonate 5475080 Missing Value Missing Value Missing Value Missing Value Missing Value Thr Glu_RT2 6141471 Missing Value 1945655 Missing Value Missing Value Missing Value 6-ethyl-tetradecanoic acid_RT1 1142812 Missing Value Missing Value Missing Value 180171 46707 Cluster of Gentiatibetine_RT2 Missing Value 3800704 31648790 286986 Missing Value 2491676 Gentiatibetine_RT2 Missing Value Missing Value 1441526 Missing Value Missing Value Missing Value N-Phenylacetylphenylalanine Missing Value 3800704 31648790 286986 Missing Value 2491676 Oleic acid 843749 Missing Value Missing Value Missing Value 64567 Missing Value Normetanephrine_RT2 Missing Value 2932049 3449275 Missing Value Missing Value Missing Value Piperonyl alcohol_RT2 699192 642953 156049 Missing Value Missing Value Missing Value Gly Lys Val Missing Value Missing Value 995224 Missing Value Missing Value Missing Value 5b-Cyprinol sulfate_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 81174930 Glutaconylcarnitine Missing Value Missing Value Missing Value Missing Value Missing Value 1589418 Ala Lys Gly 778060 Missing Value Missing Value 2722112 2640804 Missing Value Auxin b_RT2 1407486 93574 360495 Missing Value 68265 171869 Sitagliptin_RT1 Missing Value 2337533 4653824 24418 Missing Value Missing Value 3,4-DMMA Missing Value Missing Value Missing Value Missing Value Missing Value 748728 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT1 1434234 151709 Missing Value Missing Value Missing Value 229162 2-methylideneglutaric acid_RT3 232247 577819 2235675 160036 Missing Value Missing Value Dinoprost Tromethamine_RT1 463489 Missing Value Missing Value Missing Value Missing Value 866386 Glu-Gln 1302927 Missing Value Missing Value Missing Value Missing Value Missing Value Kamahine C Missing Value Missing Value 566076 Missing Value Missing Value Missing Value Benzoximate 223719 Missing Value 456191 9175582 Missing Value 2324177 Neuraminic acid_RT2 1390183 Missing Value 477061 392971 Missing Value Missing Value 1,5,8-Trihydroxy-9-oxo-9H-xanthen-3-yl .beta.-D-glucopyranoside Missing Value 31481 1751100 Missing Value Missing Value Missing Value O-(17-carboxyheptadecanoyl)carnitine_RT2 304973 Missing Value Missing Value Missing Value Missing Value Missing Value S-Glutaryldihydrolipoamide Missing Value 821056 Missing Value Missing Value Missing Value Missing Value Sakacin P_RT2 Missing Value 29728 2088467 Missing Value Missing Value Missing Value [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl]-3,8-diacetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate_RT2 Missing Value Missing Value 1480108 Missing Value Missing Value Missing Value 3-[(Pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide_RT1 Missing Value Missing Value 6477267 Missing Value Missing Value 7383006 His Thr Gln Missing Value 188552 Missing Value 25019860 Missing Value Missing Value 4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid 705305 Missing Value Missing Value Missing Value Missing Value Missing Value 2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-carboxamide_RT1 Missing Value Missing Value 1117913 Missing Value Missing Value Missing Value Imazamethabenz_RT3 869016 Missing Value Missing Value Missing Value Missing Value Missing Value 4-Nitrophenyl .beta.-D-galacturonide_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2548277 Ile Val Gly_RT2 2091840 480119 442077 Missing Value Missing Value Missing Value 15-Deoxyoxalicine B_RT1 Missing Value 301138 7955067 Missing Value Missing Value Missing Value Trifluoroacetic acid_RT2 1415525 1335107 1020445 1257640 1071122 803746 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate_RT3 2825120 7971802 7858756 3993627 110083 Missing Value 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid 886722 51823 Missing Value Missing Value Missing Value Missing Value PE(17:1(9Z)/0:0) 1245076 Missing Value Missing Value Missing Value Missing Value 4596164 11R-HpOME_RT4 Missing Value Missing Value 933317 Missing Value 55026 Missing Value PyroGlu-Leu-Lys 46662620 48234650 20922080 36771010 11398230 19167130 punaglandin 1 448750 1111538 356347 Missing Value Missing Value 524520 Ile Glu Gln_RT1 141450 930756 486550 111364 Missing Value 1585672 5,8,12-Trihydroxy-9-octadecenoic acid_RT2 2257795 616364 365891 Missing Value 252021 115861 2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine 21303390 30566 Missing Value Missing Value 42078540 Missing Value Gly Arg Ser Asp Asp Missing Value Missing Value Missing Value Missing Value Missing Value 2821320 5-Amino-2-(3-hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-5-oxopentanoic acid Missing Value Missing Value 1079619 Missing Value Missing Value Missing Value Prostaglandin H1_RT4 2327990 379058 Missing Value Missing Value Missing Value Missing Value 2-Amino-3-(4-iodophenyl)propan-1-ol 5897203 13037110 13385980 6089200 1029709 302130 Enniatin B1 Missing Value Missing Value 1007231 Missing Value Missing Value Missing Value 6-C-Glucopyranosyl-8-C-arabinopyranosylgenkwanin Missing Value Missing Value 11500610 Missing Value 3484148 3199837 Cefaclor 555977 1262890 1135371 1194706 335940 1391318 8-Acetoxypinoresinol 4-glucoside 200486 Missing Value 2719615 Missing Value Missing Value 141005 24-vinyloxy-cholest-5,23Z-dien-3beta-ol 100203 80272 1289846 Missing Value Missing Value 3410128 10-Acetoxyligustroside Missing Value Missing Value 4242377 Missing Value 4839889 563593 Dimethyltin oxide 6788894 7939796 6666338 3739508 5738963 4861833 C.I. Pigment Blue 63 Missing Value 3406890 5059563 Missing Value Missing Value Missing Value 4-(3-Pyridinyl)-2-pyrimidinamine_RT1 Missing Value Missing Value 4540090 2029608 Missing Value 1457081 Propranolol 4868761 530408 5370212 3051905 Missing Value Missing Value LysoPC(16:1(9Z))_RT1 Missing Value Missing Value Missing Value Missing Value 2765207 Missing Value Dehydromillettone 1552690 4907198 Missing Value 796138 Missing Value 4954237 p-Chlorobenzene sulfonyl urea 2328598 Missing Value Missing Value 2899074 Missing Value 11353990 Ala Gln Glu Missing Value Missing Value 2088036 Missing Value Missing Value Missing Value N-Acetylgalactosamine 4,6-disulfate Missing Value Missing Value Missing Value Missing Value Missing Value 28318560000 Buthionine sulfoximine Missing Value 582906 3146205 Missing Value Missing Value 766401 PE(18:4(6Z,9Z,12Z,15Z)/0:0) 12951 Missing Value Missing Value Missing Value Missing Value 8775447 1-(3-Bromophenylsulfonyl)pyrrolidine 107744 521630 81692 Missing Value Missing Value 583002 Trifluoroacetic acid_RT3 66414700 62831400 59327470 64010830 64992230 55156320 5-Nitro-1-benzothiophene-2-carbohydrazide Missing Value 476345 5077912 Missing Value Missing Value Missing Value NNAL-N-glucuronide 11208800 12211440 71440860 20480600 Missing Value 11703030 PA(19:3(10Z,13Z,16Z)/0:0)_RT2 1032596 1157232 10827170 Missing Value Missing Value 20302390 Mibefradil 733140 1561845 Missing Value Missing Value 300585 1665612 Tyr Val Arg Pro Leu_RT1 14645470 Missing Value 524804 Missing Value Missing Value 3802778 Oxitriptan Missing Value 850036 Missing Value 182965 Missing Value Missing Value Tyr Val Arg Pro Leu_RT2 9798862 1381457 Missing Value 10087560 5783050 Missing Value Simmondsin 2'-ferulate_RT2 Missing Value Missing Value 13851680 Missing Value Missing Value Missing Value 2-(Ethylamino)-4,5-dihydroxybenzamide Missing Value Missing Value Missing Value 1262316 Missing Value Missing Value Dinex Missing Value 1305466 3640724 Missing Value Missing Value 521997 PE-NMe2(O-14:0/O-14:0)_RT3 Missing Value Missing Value 8578721 Missing Value 10257180 Missing Value Aconitine Missing Value 2110478 Missing Value Missing Value Missing Value Missing Value Withaferin A Missing Value 40440 1638382 Missing Value Missing Value 258846 Arg Thr Asp Arg_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2363970 Simmondsin 2'-ferulate_RT3 Missing Value 6087314 1701439 Missing Value 192087 2288392 2-[(7-Amino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(2-pyrazinyl)acetamide Missing Value Missing Value Missing Value Missing Value Missing Value 605731 4,4'-Dinitro-3,3'-bis(trifluoromethyl)biphenyl 869572 Missing Value 2163590 13648550 13561580 5026827 1,10-Epoxygermacrone_RT2 12525200 10966230 8277472 2203400 6847547 6508020 Met Cys Asp Phe Thr Missing Value Missing Value 2847839 Missing Value Missing Value 760774 N-arachidonoyl glutamic acid Missing Value 924871 13614230 Missing Value 116527 Missing Value 2-Iodo-5-nitroanisole 472791 Missing Value 9197580 732166 3508132 Missing Value Ethyl 4,5,6,7-tetrafluoro-2-methylbenzofuran-3-carboxylate Missing Value 4132454 8541484 Missing Value 446455 6801749 Cysteinyl-Glutamate 889793 Missing Value 1146591 Missing Value Missing Value 11567440 Ethalfluralin 2743120 99872 Missing Value Missing Value Missing Value Missing Value Spicifernin_RT1 Missing Value 1186885 2716368 Missing Value Missing Value Missing Value (E)-Casimiroedine Missing Value Missing Value Missing Value Missing Value Missing Value 3407669 Quercetin 4'-(6''-galloylglucoside) 1326914 Missing Value Missing Value Missing Value Missing Value 306207 Met His Phe Missing Value Missing Value 8681844 Missing Value Missing Value Missing Value Arg Lys His Arg Missing Value Missing Value 2007320 Missing Value Missing Value Missing Value EnP(5,8) 2050411 183974 4097260 Missing Value Missing Value 22081 Fluxapyroxad Missing Value 2835661 Missing Value Missing Value Missing Value Missing Value Glu Glu Gly Gln Arg Missing Value Missing Value Missing Value Missing Value Missing Value 496056 PC(P-17:0/0:0) Missing Value Missing Value 828875 Missing Value Missing Value 1171262 Leu Asp Val Lys His Missing Value 860443 1003569 Missing Value Missing Value Missing Value 4-[(4-Fluorophenoxy)methyl]benzoic acid 131420700 1555904 Missing Value Missing Value 73574910 1099871 Phenformin_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 3522702 Asn Glu_RT1 Missing Value Missing Value 4812547 Missing Value Missing Value Missing Value Arg Leu Leu Asn Leu 1439009 Missing Value Missing Value Missing Value Missing Value 55160 20-fluoro-9Z-eicosenoic acid 736732 Missing Value Missing Value Missing Value Missing Value 2109584 2-(4-Aminophenylsulfonyl)ethanol Missing Value 1847104 153685 Missing Value Missing Value Missing Value Dinoprost Tromethamine_RT2 Missing Value 1220889 Missing Value Missing Value Missing Value 762278 dUDP 1243154 1478209 1129145 1095115 1414897 839389 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate_RT1 Missing Value 20998440 Missing Value 4638230 Missing Value Missing Value 4-Chloro-N-[2-(2-thienyl)imidazo[1,2-a]pyridin-3-yl]benzamide Missing Value 6628714 3388968 Missing Value Missing Value Missing Value Torachrysone 8-(6-oxalylglucoside) 2020541 Missing Value Missing Value Missing Value Missing Value 3214659 PS(20:1(11Z)/0:0)_RT2 Missing Value Missing Value 1003140 Missing Value Missing Value Missing Value 7beta-Hydroxy-5beta-cholan-24-oic Acid_RT2 2267692 Missing Value Missing Value Missing Value Missing Value Missing Value (5S,10Z,11aR)-5-(Acetyloxy)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 6565011 DIURON Missing Value 17729160 13094050 9702223 12874450 8820181 Buprofezin_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 10618270 4,7-Didehydroneophysalin B_RT2 12027010 Missing Value Missing Value Missing Value Missing Value Missing Value FMLP 119118 Missing Value Missing Value 202497 969140 Missing Value Bosentan Missing Value 1240319 Missing Value Missing Value Missing Value Missing Value 8-Hydroxyluteolin 8-sulfate 30044710 38342480 33835020 36697600 39706120 33812820 Ala Phe Missing Value Missing Value Missing Value Missing Value Missing Value 1242965 Ala Ala Ala Arg Phe_RT1 Missing Value Missing Value 1565663 Missing Value Missing Value 6545334 N-docosahexaenoyl phenylalanine 615207 1113867 2904892 1366375 20951 4439052 Cratenacin Missing Value Missing Value 4393290 Missing Value 93173 Missing Value 1-(2,4-Dinitroanilino)-1H-pyrrole-2,5-dione 256144700 2860415 37846130 71566950 Missing Value 98163390 Flupenthixol_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 2108072 (2-Amino-4,5-dimethyl-3-thienyl)[3-(trifluoromethyl)phenyl]methanone Missing Value 41956 3165321 Missing Value Missing Value 77124 4-Iodo-4'-nitro-1,1'-biphenyl 12990 432147 124580 6878095 401613 1349664 Allysine_RT4 Missing Value Missing Value Missing Value Missing Value Missing Value 235460800 (17Z)-16-(Acetyloxy)-6-hydroxy-4,8,14-trimethyl-3,7-dioxo-18-norcholesta-17,24-dien-21-oic acid 1135959 Missing Value 836559 Missing Value 176873 373771 Bulleyaconitine A 2855234 2016140 7171892 Missing Value 309691 621532 2-(2-Methyl-2H-tetraazol-5-yl)aniline 24703440 18945620 1191529 Missing Value 2008550 Missing Value Cys Gly Asp Val Met_RT1 27248 1975767 7895140 2592144 393235 6257750 Neotame Missing Value Missing Value 1070163 Missing Value 223417 Missing Value 2-Amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile Missing Value 604086 3552107 Missing Value Missing Value Missing Value Methyl 3-(3,3-difluorocyclobutyl)-3-oxopropanoate 8218283 20636 2170669 Missing Value Missing Value 547581 Asp Gln Asn Asp 12495810 Missing Value Missing Value Missing Value 231580 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 L-Glutamate 0.986 1 0.99 1 0.99 FALSE CASNO:56-86-0 C 5H 9NO 4 147.1 2.29 L-Glutamate 0.986 1 0.99 1 0.99 FALSE CASNO:56-86-0 C 5H 9NO 4 147.1 2.29 Taurine 0.948 0.99 0.96 0.97 0.97 FALSE CASNO:107-35-7 C 2H 7NO 3S 125 2.3 D-Aspartic acid 0.918 0.99 0.94 0.9 0.97 FALSE CASNO:1783-96-6 C 4H 7NO 4 133 2.3 N-Acetylserine_RT1 0.895 1 0.99 0.99 FALSE HMDB:HMDB02931 C 5H 9NO 4 147.1 2.29 N-Methyl-D-aspartic acid 0.877 1 0.99 0.69 0.99 FALSE CASNO:6384-92-5 C 5H 9NO 4 147.1 2.28 Diglykokoll 0.837 0.99 0.94 0.86 0.95 FALSE CASNO:142-73-4 C 4H 7NO 4 133 2.29 strychnine N-oxide 0.812 0.61 0.71 0.98 FALSE INCHIKEY:ADTDBAKUQAKBGZ-UQIWSPBKSA-N C 21H 22N 2O 3 350.2 2.29 Amoxicillin 0.81 0.61 0.7 0.99 FALSE CASNO:26787-78-0 C 16H 19N 3O 5S 365.1 2.29 dimethadione_RT1 0.794 0.99 0.99 0.98 FALSE HMDB:HMDB61093 C 5H 7NO 3 129 2.29 (R)-b-aminoisobutyric acid 0.75 0.98 0.86 0.91 FALSE HMDB:HMDB02299 C 4H 9NO 2 103.1 2.28 Succinyladenosine_RT1 0.746 0.88 0.9 0.18 FALSE HMDB:HMDB00912 C 14H 17N 5O 8 383.1 2.3 Asn His Val_RT1 0.746 0.88 0.9 0.15 FALSE INCHIKEY:UYXXMIZGHYKYAT-NHCYSSNCSA-N C 15H 24N 6O 5 368.2 2.3 Cluster of Hydroxyphenyllactic acid 0.983 1 0.97 1 0.99 FALSE CASNO:306-23-0 C 9H 10O 4 182.1 12.7 Hydroxyphenyllactic acid 0.983 1 0.97 1 0.99 FALSE CASNO:306-23-0 C 9H 10O 4 182.1 12.7 Maltol propionate_RT1 0.892 1 0.97 0.99 FALSE HMDB:HMDB37274 C 9H 10O 4 182.1 12.71 3,4-Dihydroxyphenylpropanoate 0.862 1 0.97 0.65 0.99 FALSE CASNO:1078-61-1 C 9H 10O 4 182.1 12.7 Laurencione diacetate_RT1 0.792 1 0.97 0.99 FALSE INCHIKEY:YQDABKGPQPEEJJ-WTKPLQERSA-N C 9H 12O 5 200.1 12.7 Herierin IV_RT1 0.772 1 0.92 0.75 FALSE HMDB:HMDB38761 C 8H 10O 4 170.1 12.72 cis-p-Coumaric acid 0.757 1 0.87 0.91 FALSE HMDB:HMDB30677 C 9H 8O 3 164 12.71 4-Hydroxy-3-methoxybenzenemethanol 0.751 0.99 0.86 0.91 FALSE CASNO:498-00-0 C 8H 10O 3 154.1 12.7 Methyl 2-hydroxy-4-methoxybenzoate 0.749 1 0.97 0.29 0.99 FALSE CASNO:5446-02-6 C 9H 10O 4 182.1 12.71 Cluster of D-Phenyllactic acid 0.979 1 1 0.99 0.99 FALSE HMDB:HMDB00563 C 9H 10O 3 166.1 14.72 D-Phenyllactic acid 0.979 1 1 0.99 0.99 FALSE HMDB:HMDB00563 C 9H 10O 3 166.1 14.72 4-Ethoxybenzoic acid 0.899 1 1 0.99 FALSE CASNO:619-86-3 C 9H 10O 3 166.1 14.72 (+/-)-threo-1-(4-Hydroxyphenyl)-1,2,3-propanetriol_RT2 0.799 1 1 0.99 FALSE HMDB:HMDB40603 C 9H 12O 4 184.1 14.72 Gentiatibetine_RT3 0.797 0.99 1 0.91 FALSE HMDB:HMDB33485 C 9H 11NO 2 165.1 14.73 Lentialexin 0.79 0.98 0.98 0.81 FALSE HMDB:HMDB38997 C 8H 8O 120.1 14.72 Cluster of (S)-2-Hydroxyglutarate 0.971 0.99 0.99 0.97 0.99 FALSE CASNO:13095-48-2 C 5H 8O 5 148 4.15 (S)-2-Hydroxyglutarate 0.971 0.99 0.99 0.97 0.99 FALSE CASNO:13095-48-2 C 5H 8O 5 148 4.15 D-2-Hydroxyglutaric acid 0.897 0.99 0.99 0.99 FALSE HMDB:HMDB00606 C 5H 8O 5 148 4.16 L-Xylonate_RT2 0.797 0.99 0.99 0.99 FALSE HMDB:HMDB60256 C 5H 10O 6 166 4.16 L-4-Hydroxyglutamate semialdehyde_RT2 0.791 0.99 0.98 0.98 FALSE HMDB:HMDB06556 C 5H 9NO 4 147.1 4.16 Cluster of N-Acetylneuraminic Acid_RT2 0.957 1 0.96 1 0.99 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 3.08 N-Acetylneuraminic Acid_RT2 0.957 1 0.96 1 0.99 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 3.08 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT1 0.765 1 0.89 0.89 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 3.14 Asp Gly His_RT3 0.734 0.89 0.86 0.99 FALSE INCHIKEY:ZSVJVIOVABDTTL-YUMQZZPRSA-N C 12H 17N 5O 6 327.1 3.03 Cluster of N-Acetylvaline_RT1 0.954 1 0.99 0.97 1 FALSE HMDB:HMDB11757 C 7H 13NO 3 159.1 12.91 N-Acetylvaline_RT1 0.954 1 0.99 0.97 1 FALSE HMDB:HMDB11757 C 7H 13NO 3 159.1 12.91 Swainsonine 0.874 1 0.78 FALSE CASNO:72741-87-8 C 8H 15NO 3 173.1 12.9 Turicine_RT1 0.795 1 0.99 1 FALSE HMDB:HMDB29409 C 7H 13NO 3 159.1 12.91 Sarcosine ethyl ester 0.77 0.99 0.92 0.78 FALSE CASNO:13200-60-7 C 5H 11NO 2 117.1 12.91 Hexanoylglycine 0.724 1 0.78 FALSE CASNO:24003-67-6 C 8H 15NO 3 173.1 12.89 Cluster of .beta.-D-Allose 0.95 1 0.99 0.89 0.99 FALSE CASNO:7283-09-2 C 6H 12O 6 180.1 2.34 .beta.-D-Allose 0.95 1 0.99 0.89 0.99 FALSE CASNO:7283-09-2 C 6H 12O 6 180.1 2.34 D-Glucose 0.946 1 0.99 0.9 0.99 FALSE HMDB:HMDB00122 C 6H 12O 6 180.1 2.34 Allose 0.921 1 0.99 0.87 0.99 FALSE CASNO:6038-51-3 C 6H 12O 6 180.1 2.34 2S-hydroxyadipic acid_RT1 0.899 1 1 0.97 FALSE INCHIKEY:OTTXIFWBPRRYOG-BYPYZUCNSA-N C 6H 10O 5 162.1 2.34 3-Hydroxy-4-methoxy-2,3-dihydropyran-6-one_RT1 0.798 1 1 0.91 FALSE CASNO:1332747-94-0 C 6H 8O 4 144 2.34 Fructosamine_RT1 0.793 1 0.98 0.97 FALSE HMDB:HMDB02030 C 6H 13NO 5 179.1 2.34 4-Hydroxy-2-pyrrolidinecarboxylic acid 0.789 0.98 0.97 0.91 FALSE HMDB:HMDB36576 C 5H 9NO 3 131.1 2.34 6-amino-5[N-methylformylamino]-1-methyluracil 0.714 0.81 0.83 0.99 FALSE HMDB:HMDB59771 C 7H 10N 4O 3 198.1 2.34 Levoglucosan_RT1 0.713 1 1 0.17 0.97 FALSE CASNO:498-07-7 C 6H 10O 5 162.1 2.36 Cluster of Indolelactic acid 0.948 0.99 0.95 0.98 0.98 FALSE CASNO:1821-52-9 C 11H 11NO 3 205.1 14.81 Indolelactic acid 0.948 0.99 0.95 0.98 0.98 FALSE CASNO:1821-52-9 C 11H 11NO 3 205.1 14.81 Dioxacarb_RT2 0.779 0.99 0.95 0.98 FALSE CASNO:6988-21-2 C 11H 13NO 4 223.1 14.82 Cluster of D-Tryptophan 0.944 0.99 0.93 0.98 0.98 FALSE CASNO:153-94-6 C 11H 12N 2O 2 204.1 11.92 D-Tryptophan 0.944 0.99 0.93 0.98 0.98 FALSE CASNO:153-94-6 C 11H 12N 2O 2 204.1 11.92 DL-Tryptophan 0.874 0.99 0.93 0.97 0.98 FALSE CASNO:54-12-6 C 11H 12N 2O 2 204.1 11.92 11,13-Dihydrotaraxinic acid glucosyl ester 0.792 0.98 0.99 0.94 FALSE HMDB:HMDB35867 C 21H 30O 9 426.2 11.92 Cluster of 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel- 0.94 1 1 0.92 0.98 FALSE CASNO:778649-18-6 C 9H 12O 4 184.1 14.39 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel- 0.94 1 1 0.92 0.98 FALSE CASNO:778649-18-6 C 9H 12O 4 184.1 14.39 5-Ethyl-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile 0.882 0.81 0.86 0.9 0.98 FALSE CASNO:903195-75-5 C 10H 10N 4O 202.1 14.34 1-(3-Hydroxy-4-methoxyphenyl)-1,2-ethanediol_RT1 0.798 1 1 0.98 FALSE HMDB:HMDB35056 C 9H 12O 4 184.1 14.39 Tandutinib 0.778 0.5 0.88 0.67 FALSE CASNO:387867-13-2 C 31H 42N 6O 4 562.3 14.34 Acetyl-D-carnitine 0.756 0.96 0.89 0.67 FALSE INCHIKEY:RDHQFKQIGNGIED-QMMMGPOBSA-N C 9H 17NO 4 203.1 14.29 Pro Gly Met Ile Lys 0.727 0.95 0.81 0.11 FALSE INCHIKEY:KYDDMBMEVZYMIP-VKESLTNKSA-N C 24H 44N 6O 6S 544.3 14.4 Ethyl 3-piperidinecarboxylate 0.723 0.99 0.31 FALSE CASNO:5006-62-2 C 8H 15NO 2 157.1 14.39 Cluster of 2-Fucosyllactose 0.936 1 1 0.84 0.99 FALSE CASNO:41263-94-9 C 18H 32O 15 488.2 2.68 2-Fucosyllactose 0.936 1 1 0.84 0.99 FALSE CASNO:41263-94-9 C 18H 32O 15 488.2 2.68 Panglimycin E 0.921 0.56 0.98 0.99 FALSE CASNO:1005178-55-1 C 19H 18O 6 342.1 2.61 1,3-Cyclobutanedicarboxylic acid, 2,4-bis(4-hydroxyphenyl)-, 1-methyl ester 0.907 0.56 0.98 0.99 FALSE CASNO:1332765-46-4 C 19H 18O 6 342.1 2.58 Melibiose 0.902 0.98 0.79 0.99 FALSE CASNO:585-99-9 C 12H 22O 11 342.1 2.57 Lactose 0.902 0.98 0.79 0.99 FALSE CASNO:63-42-3 C 12H 22O 11 342.1 2.59 Maltose 0.902 0.98 0.79 0.7 FALSE CASNO:69-79-4 C 12H 22O 11 342.1 2.51 Methyl 2-[(6,7-dihydroxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)oxy]-4-hydroxy-3-(methoxymethyl)-6-methylbenzoate 0.9 0.63 0.89 0.99 FALSE CASNO:1083193-49-0 C 20H 20O 9 404.1 2.63 7-[3,5-Dihydroxy-4-(4-hydroxyphenyl)-2-methoxyphenyl]-3-methoxy-3,4-dihydrooxepine-2,5-dione 0.897 0.63 0.89 0.99 FALSE CASNO:1174387-49-5 C 20H 18O 8 386.1 2.6 12a-HYDROXY-5-DEOXYDEHYDROMUNDUSERONE 0.897 0.56 0.98 0.6 FALSE INCHIKEY:WEJZLJFKUYPPDV-UHFFFAOYSA-N C 19H 18O 6 342.1 2.64 Ferulic acid dilactone 0.892 0.63 0.89 0.99 FALSE CASNO:13962-76-0 C 20H 18O 8 386.1 2.55 Digitoxic acid_RT1 0.892 1 0.98 0.99 FALSE INCHIKEY:GANHVRLFUFUPED-UHFFFAOYSA-N C 6H 12O 5 164.1 2.74 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid 0.887 0.63 0.89 0.48 FALSE CASNO:1174387-24-6 C 20H 18O 8 386.1 2.6 3,3'-Dihydroxychalcone 0.878 0.93 0.72 0.99 FALSE INCHIKEY:UALHWTHYPDBXSN-BQYQJAHWSA-N C 15H 12O 3 240.1 2.62 N-Acetylneuraminic Acid_RT1 0.875 1 0.96 0.95 0.95 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 2.64 N-Alpha-acetyllysine 0.866 1 0.9 0.99 FALSE CASNO:1946-82-3 C 8H 16N 2O 3 188.1 2.64 Cys-Thr 0.859 1 0.88 0.47 FALSE CASNO:205985-65-5 C 7H 14N 2O 4S 222.1 2.52 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- 0.843 1 0.83 0.98 FALSE CASNO:13887-98-4 C 8H 14O 7 222.1 2.62 (+)-Wikstromol 0.838 0.62 0.73 0.99 FALSE CASNO:61521-74-2 C 20H 22O 7 374.1 2.64 (-)-Hydroxymatairesinol 0.833 0.62 0.73 0.99 FALSE CASNO:81623-30-5 C 20H 22O 7 374.1 2.69 Diffractaic acid_RT1 0.833 0.62 0.73 0.99 FALSE CASNO:436-32-8 C 20H 22O 7 374.1 2.63 Leucrose 0.827 0.98 0.79 0.31 FALSE CASNO:7158-70-5 C 12H 22O 11 342.1 2.53 3-Hydroxy-5-[2-(4-hydroxyphenyl)ethyl]phenyl .beta.-D-glucopyranoside 0.823 0.62 0.73 0.98 FALSE CASNO:100432-87-9 C 20H 24O 8 392.1 2.63 MUNDOSERONE 0.822 0.56 0.98 0.36 FALSE INCHIKEY:PYRZRPSTTNKOCS-UHFFFAOYSA-N C 19H 18O 6 342.1 2.64 4'-Hydroxywarfarin 0.822 0.56 0.98 0.99 FALSE CASNO:24579-14-4 C 19H 16O 5 324.1 2.65 (2E)-2-Cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide_RT2 0.814 0.57 0.96 0.95 FALSE CASNO:340319-45-1 C 18H 18N 2O 4 326.1 2.63 6-(4-Morpholinyl)-1H-purine 0.811 0.83 0.82 0.47 FALSE CASNO:2846-96-0 C 9H 11N 5O 205.1 2.63 Tyr-Thr-OH 0.81 0.64 0.91 0.31 FALSE INCHIKEY:UYBOEHHJVJHFMF-KLLZUTDZSA-N C 19H 20N 2O 8 404.1 2.54 TyrMe-Ser-OH 0.81 0.64 0.91 0.69 FALSE INCHIKEY:QRUZCYOWHXHOGV-HNNXBMFYSA-N C 19H 20N 2O 8 404.1 2.65 Fucosyllactose_RT1 0.799 1 1 0.95 FALSE HMDB:HMDB06620 C 18H 32O 15 488.2 2.62 D-Glucoheptose 0.794 1 0.98 0.99 FALSE CASNO:62475-58-5 C 7H 14O 7 210.1 2.59 3,2'-Dihydroxychalcone 0.793 0.93 0.72 0.99 FALSE CASNO:36574-83-1 C 15H 12O 3 240.1 2.53 2',4'-Dihydroxychalcone 0.793 0.93 0.72 0.88 FALSE CASNO:1776-30-3 C 15H 12O 3 240.1 2.53 2',5'-Dihydroxychalcone 0.793 0.93 0.72 0.54 FALSE CASNO:19312-13-1 C 15H 12O 3 240.1 2.53 2,3-bis-(4-Hydroxyphenyl)propionitrile 0.793 0.93 0.72 0.99 FALSE CASNO:1428-67-7 C 15H 13NO 2 239.1 2.5 Mannitol_RT2 0.792 1 0.98 0.49 0.98 FALSE HMDB:HMDB00765 C 6H 14O 6 182.1 2.73 Distichonic acid A_RT2 0.79 0.99 0.97 0.7 FALSE HMDB:HMDB38752 C 10H 18N 2O 8 294.1 2.47 3-O-a-L-Fucopyranosyl-D-glucose_RT1 0.788 0.98 0.97 0.93 FALSE HMDB:HMDB06701 C 12H 22O 10 326.1 2.63 Solerol_RT1 0.788 0.99 0.97 0.99 FALSE HMDB:HMDB02173 C 6H 10O 4 146.1 2.65 Alpha-D-Fucose 0.785 1 0.98 0.42 0.99 FALSE CASNO:3615-37-0 C 6H 12O 5 164.1 2.71 His Gly Gly_RT1 0.77 0.88 0.97 0.6 FALSE INCHIKEY:FDQYIRHBVVUTJF-ZETCQYMHSA-N C 10H 15N 5O 4 269.1 2.64 B-Trisaccharide 0.767 1 1 0.32 0.99 FALSE HMDB:HMDB06601 C 18H 32O 15 488.2 2.67 Alanyl-Valine_RT2 0.766 1 0.9 0.47 FALSE HMDB:HMDB28700 C 8H 16N 2O 3 188.1 2.63 Asp Ile Thr_RT1 0.76 0.97 0.9 0.78 FALSE INCHIKEY:SPWXXPFDTMYTRI-IUKAMOBKSA-N C 14H 25N 3O 7 347.2 2.64 Butoxycarboxim 0.759 1 0.88 0.31 FALSE CASNO:34681-23-7 C 7H 14N 2O 4S 222.1 2.41 2-{4-[(4-Methylphenyl)sulfonyl]-1-piperazinyl}nicotinonitrile_RT1 0.746 0.93 0.88 0.08 FALSE CASNO:930005-82-6 C 17H 18N 4O 2S 342.1 2.65 3R-hydroxy-isobutyric acid 0.742 0.98 0.84 0.54 FALSE INCHIKEY:DBXBTMSZEOQQDU-GSVOUGTGSA-N C 4H 8O 3 104 2.64 4-(3a,6a-Dihydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenyl .beta.-D-glucopyranoside_RT1 0.736 0.72 0.81 0.48 0.99 FALSE INCHIKEY:IBQVOWQTGYYRJP-CPNFYLCOSA-N C 26H 32O 13 552.2 2.7 3-(4,5-Diphenyl-1H-imidazol-2-yl)phenol 0.733 0.89 0.55 0.48 FALSE CASNO:95815-86-4 C 21H 16N 2O 312.1 2.55 2',3',5'-Triacetyl-5-azacytidine 0.733 0.89 0.85 0.88 FALSE CASNO:10302-78-0 C 14H 18N 4O 8 370.1 2.65 6-Methyltetrahydropterin_RT1 0.73 0.81 0.88 0.98 FALSE HMDB:HMDB02249 C 7H 11N 5O 181.1 2.83 3-Fucosyllactose 0.725 1 1 0.28 0.95 FALSE HMDB:HMDB02094 C 18H 32O 15 488.2 2.63 Pelanserin 0.715 0.6 0.64 0.99 FALSE CASNO:2208-51-7 C 21H 24N 4O 2 364.2 2.64 9-(Tetrahydro-2-furyl)adenine_RT1 0.711 0.83 0.82 0.08 FALSE CASNO:17318-31-9 C 9H 11N 5O 205.1 2.63 Thr-Tyr-OH 0.71 0.64 0.91 0.22 FALSE INCHIKEY:NJDHOYSUMGVLSN-ABAIWWIYSA-N C 19H 20N 2O 8 404.1 2.66 Cluster of 8-Hydroxyquinoline-5-carboxylic acid 0.935 1 1 0.91 0.88 FALSE CASNO:5852-78-8 C 10H 7NO 3 189 14.11 8-Hydroxyquinoline-5-carboxylic acid 0.935 1 1 0.91 0.88 FALSE CASNO:5852-78-8 C 10H 7NO 3 189 14.11 1-Nitronaphthalene-7,8-oxide 0.8 1 1 0.88 FALSE HMDB:HMDB60332 C 10H 7NO 3 189 14.08 Cluster of L-Fucitol_RT1 0.933 1 0.99 0.91 0.99 FALSE CASNO:13074-06-1 C 6H 14O 5 166.1 2.6 L-Fucitol_RT1 0.933 1 0.99 0.91 0.99 FALSE CASNO:13074-06-1 C 6H 14O 5 166.1 2.6 (R)-mevalonate 0.79 0.99 0.97 0.49 FALSE HMDB:HMDB59629 C 6H 12O 4 148.1 2.6 Simazine hydroxy 0.724 0.8 0.87 0.99 FALSE CASNO:2599-11-3 C 7H 13N 5O 183.1 2.6 Cluster of 3-Ketofusidic acid 0.929 0.97 0.88 0.89 FALSE CASNO:4680-37-9 C 31H 46O 6 514.3 19.56 3-Ketofusidic acid 0.929 0.97 0.88 0.89 FALSE CASNO:4680-37-9 C 31H 46O 6 514.3 19.56 14S-HpDHA 0.779 0.98 0.95 0.89 FALSE INCHIKEY:OAGAUECBCOAGOL-OUKOMXQNSA-N C 22H 32O 4 360.2 19.55 PG(P-18:0/0:0) 0.755 0.91 0.91 0.04 FALSE INCHIKEY:ZVJHBELSXHODKR-LWACLWBTSA-N C 24H 49O 8P 496.3 19.58 LTB4 ethanol amide_RT1 0.741 0.79 0.93 0.84 FALSE INCHIKEY:DQLVVNIINUTUIU-XLFGVTECSA-N C 22H 37NO 4 379.3 19.55 Cluster of Malic acid 0.927 0.99 1 0.88 0.98 FALSE CASNO:6915-15-7 C 4H 6O 5 134 3.2 Malic acid 0.927 0.99 1 0.88 0.98 FALSE CASNO:6915-15-7 C 4H 6O 5 134 3.2 Tetrahydro-2-methyl-2-thiophenethiol 0.736 0.83 0.89 0.98 FALSE HMDB:HMDB39789 C 5H 10S 2 134 3.15 Ethyl nitroacetate_RT2 0.721 0.99 0.7 FALSE CASNO:626-35-7 C 4H 7NO 4 133 3.24 Cluster of 2-Carbamoylpyridine-3-carboxylic acid 0.927 1 0.9 0.95 0.96 FALSE CASNO:5860-70-8 C 7H 6N 2O 3 166 12.28 2-Carbamoylpyridine-3-carboxylic acid 0.927 1 0.9 0.95 0.96 FALSE CASNO:5860-70-8 C 7H 6N 2O 3 166 12.28 6-Amino-5-formyl-1,3-dimethyluracil 0.766 1 0.9 0.96 FALSE CASNO:54660-80-9 C 7H 9N 3O 3 183.1 12.28 Isonicotinamide 0.72 0.98 0.8 FALSE CASNO:1453-82-3 C 6H 6N 2O 122 12.28 Cluster of Asp Ala His Asp 0.926 0.79 0.96 0.95 FALSE INCHIKEY:BCEOPRTZCXHAPM-ASXGKARISA-N C 17H 24N 6O 9 456.2 13.26 Asp Ala His Asp 0.926 0.79 0.96 0.95 FALSE INCHIKEY:BCEOPRTZCXHAPM-ASXGKARISA-N C 17H 24N 6O 9 456.2 13.26 2-(.beta.-D-Glucopyranosyloxy)-4-(prop-2-en-1-yl)phenyl .beta.-D-glucopyranoside 0.915 0.94 0.85 0.56 FALSE INCHIKEY:SFQLDKSMEHBZRN-LWZURRPWSA-N C 21H 30O 12 474.2 13.33 2-Hydroxy-4-(prop-2-en-1-yl)phenyl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside 0.84 0.94 0.85 0.56 FALSE INCHIKEY:JSQKCXPOJUGOCX-LWZURRPWSA-N C 21H 30O 12 474.2 13.35 Syringaldehyde_RT2 0.799 1 1 0.64 FALSE CASNO:134-96-3 C 9H 10O 4 182.1 13.29 Ethiin_RT2 0.788 0.99 0.97 0.56 FALSE HMDB:HMDB37057 C 5H 11NO 3S 165 13.35 Acerosin 0.773 0.99 0.93 0.95 FALSE HMDB:HMDB30812 C 18H 16O 8 360.1 13.14 2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID 0.765 1 0.6 0.64 FALSE CASNO:5653-46-3 C 9H 10O 5 198.1 13.29 6-Feruloylglucose 2,3,4-trihydroxy-3-methylbutylglycoside 0.74 0.94 0.85 0.35 FALSE HMDB:HMDB36214 C 21H 30O 12 474.2 13.35 Cluster of (2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 0.917 0.93 0.86 0.87 FALSE CASNO:69704-15-0 C 16H 14O 3 254.1 2.18 (2E)-3-(4-Hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 0.917 0.93 0.86 0.87 FALSE CASNO:69704-15-0 C 16H 14O 3 254.1 2.18 2'-Hydroxy-3-methoxychalcone 0.842 0.93 0.86 0.87 FALSE CASNO:7146-86-3 C 16H 14O 3 254.1 2.18 4-Fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylic acid 0.78 0.82 0.73 0.87 FALSE CASNO:854357-47-4 C 11H 9FO 3S 240 2.18 Met-Ser 0.761 1 0.88 0.28 FALSE CASNO:14517-43-2 C 8H 16N 2O 4S 236.1 2.17 L-Cystine 0.747 1 0.84 0.55 FALSE CASNO:56-89-3 C 6H 12N 2O 4S 2 240 2.19 Alanyl-Glycine_RT2 0.701 1 0.7 0.87 FALSE HMDB:HMDB28687 C 5H 10N 2O 3 146.1 2.18 Leucinic acid 0.898 0.99 1 1 1 FALSE CASNO:498-36-2 C 6H 12O 3 132.1 14.13 Succinic acid_RT1 0.896 0.98 1 1 1 FALSE CASNO:110-15-6 C 4H 6O 4 118 5.16 Cluster of Ile Phe 0.896 1 0.99 0.76 FALSE INCHIKEY:WMDZARSFSMZOQO-DRZSPHRISA-N C 15H 22N 2O 3 278.2 13.91 Ile Phe 0.896 1 0.99 0.76 FALSE INCHIKEY:WMDZARSFSMZOQO-DRZSPHRISA-N C 15H 22N 2O 3 278.2 13.91 FENSPIRIDE 0.735 1 0.81 0.71 FALSE CASNO:5053-08-7 C 15H 20N 2O 2 260.2 13.92 Cluster of 4-Deoxyerythronic acid_RT1 0.895 0.98 0.99 0.97 FALSE HMDB:HMDB00498 C 4H 8O 4 120 2.53 4-Deoxyerythronic acid_RT1 0.895 0.98 0.99 0.97 FALSE HMDB:HMDB00498 C 4H 8O 4 120 2.53 N-Acetyl-D-glucosamine 0.847 1 0.98 0.6 0.98 FALSE CASNO:7512-17-6 C 8H 15NO 6 221.1 2.53 N-Gluconyl ethanolamine_RT1 0.794 1 0.98 0.98 FALSE HMDB:HMDB32293 C 8H 17NO 7 239.1 2.52 2-Methyl-3-oxopropanoic acid_RT1 0.789 0.98 0.98 0.89 FALSE HMDB:HMDB01172 C 4H 6O 3 102 2.5 Cluster of Suberohydroxamic acid 0.893 1 0.98 0.93 FALSE CASNO:38937-66-5 C 8H 16N 2O 4 204.1 2.6 Suberohydroxamic acid 0.893 1 0.98 0.93 FALSE CASNO:38937-66-5 C 8H 16N 2O 4 204.1 2.6 Ala-Pro 0.793 1 0.98 0.11 FALSE CASNO:13485-59-1 C 8H 14N 2O 3 186.1 2.68 Isoleucyl-Glycine_RT1 0.769 1 0.91 0.93 FALSE HMDB:HMDB28907 C 8H 16N 2O 3 188.1 2.53 2,3-Dihydroxy-2-methylbutanoic acid 0.893 0.99 1 0.98 0.99 FALSE CASNO:14868-24-7 C 5H 10O 4 134.1 4.56 Cluster of 7-Sulfocholic acid_RT3 0.891 1 0.97 0.97 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 18.78 7-Sulfocholic acid_RT3 0.891 1 0.97 0.97 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 18.78 Prednicarbate_RT3 0.87 0.84 0.99 0.99 FALSE HMDB:HMDB15262 C 27H 36O 8 488.2 18.53 Methyl angolensate_RT2 0.764 0.84 0.97 0.99 FALSE CASNO:2629-14-3 C 27H 34O 7 470.2 18.56 (R)-1-O-[b-D-Glucopyranosyl-(1->6)-b-D-glucopyranoside]-1,3-octanediol_RT1 0.76 0.86 0.95 0.97 FALSE HMDB:HMDB32799 C 20H 38O 12 470.2 18.93 Lys Gly Ala Cys Lys_RT3 0.757 0.86 0.94 0.73 FALSE INCHIKEY:DSELCAPSVWTZFS-AJNGGQMLSA-N C 20H 39N 7O 6S 505.3 18.48 3-Oxocholic acid_RT2 0.89 0.98 1 0.98 0.99 FALSE CASNO:2304-89-4 C 24H 38O 5 406.3 17.48 PE(16:0/0:0)_RT2 0.89 0.99 0.98 0.98 0.97 FALSE INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 21.98 Cluster of Glutarylglycine_RT4 0.889 1 0.97 0.48 FALSE HMDB:HMDB00590 C 7H 11NO 5 189.1 7.57 Glutarylglycine_RT4 0.889 1 0.97 0.48 FALSE HMDB:HMDB00590 C 7H 11NO 5 189.1 7.57 Tetrahydrodipicolinate_RT2 0.789 1 0.97 0.48 FALSE HMDB:HMDB12289 C 7H 9NO 4 171.1 7.74 (R)-dihydrolipoamide 0.751 0.88 0.91 0.39 FALSE INCHIKEY:VLYUGYAKYZETRF-SSDOTTSWSA-N C 8H 17NOS 2 207.1 7.39 Cluster of N-Acryloylglycine_RT2 0.889 0.99 0.97 0.99 FALSE HMDB:HMDB01843 C 5H 7NO 3 129 4.57 N-Acryloylglycine_RT2 0.889 0.99 0.97 0.99 FALSE HMDB:HMDB01843 C 5H 7NO 3 129 4.57 Isocitrate 0.874 1 0.89 FALSE CASNO:320-77-4 C 6H 8O 7 192 4.54 Nitrilotriacetic acid 0.874 1 0.99 FALSE CASNO:139-13-9 C 6H 9NO 6 191 4.57 N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT3 0.789 0.99 0.97 0.99 FALSE CASNO:383417-47-8 C 5H 10N 2O 3 146.1 4.6 2,5-Dioxopentanoate_RT2 0.777 0.98 0.94 0.89 FALSE HMDB:HMDB60365 C 5H 6O 4 130 4.54 Diketogulonic acid 0.724 1 0.11 FALSE HMDB:HMDB05971 C 6H 8O 7 192 4.54 Pantothenic Acid 0.888 1 0.97 0.99 0.98 FALSE CASNO:137-08-6 C 9H 17NO 5 219.1 11.84 Cluster of Asparagoside B_RT3 0.887 0.98 0.97 0.47 FALSE HMDB:HMDB29315 C 33H 56O 9 596.4 21.11 Asparagoside B_RT3 0.887 0.98 0.97 0.47 FALSE HMDB:HMDB29315 C 33H 56O 9 596.4 21.11 Antibiotic X 14889C_RT3 0.787 0.98 0.97 0.47 FALSE HMDB:HMDB33335 C 33H 58O 10 614.4 21.11 Jurubine 0.774 0.98 0.93 0.13 FALSE INCHIKEY:YEWUMIMAJWFDQG-GJCQDAQXSA-N C 33H 57NO 8 595.4 21.11 Cluster of D-erythro-L-galacto-Nonulose_RT1 0.885 0.99 0.96 0.67 FALSE HMDB:HMDB29955 C 9H 18O 9 270.1 3.78 D-erythro-L-galacto-Nonulose_RT1 0.885 0.99 0.96 0.67 FALSE HMDB:HMDB29955 C 9H 18O 9 270.1 3.78 Glu His 0.864 0.88 0.95 0.68 FALSE INCHIKEY:HKTRDWYCAUTRRL-YUMQZZPRSA-N C 11H 16N 4O 5 284.1 4.17 3,4-Dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one 0.764 0.44 0.87 0.6 FALSE CASNO:913726-18-8 C 16H 15NO 4 285.1 3.73 Gly Gly His_RT3 0.719 0.87 0.82 0.6 FALSE INCHIKEY:PDAWDNVHMUKWJR-ZETCQYMHSA-N C 10H 15N 5O 4 269.1 3.79 Cluster of Andromedotoxin 0.883 0.98 0.96 0.9 FALSE CASNO:4720-09-6 C 22H 36O 7 412.2 15.97 Andromedotoxin 0.883 0.98 0.96 0.9 FALSE CASNO:4720-09-6 C 22H 36O 7 412.2 15.97 6-Ketomyristic acid 0.788 1 0.97 0.9 FALSE HMDB:HMDB30982 C 14H 26O 3 242.2 16.1 (3b,6b,8b,12a)-8,12-Epoxy-7(11)-eremophilene-6-angeloyloxy-8,12-dimethoxy-3-ol_RT1 0.783 0.98 0.96 0.43 FALSE HMDB:HMDB31964 C 22H 34O 6 394.2 15.84 Hypoxanthine 0.879 0.99 0.96 0.96 0.99 FALSE CASNO:68-94-0 C 5H 4N 4O 136 4.22 Uric acid 0.879 1 0.96 0.97 0.98 FALSE CASNO:69-93-2 C 5H 4N 4O 3 168 4.01 Cluster of ponasterone A_RT2 0.878 1 0.93 0.86 FALSE INCHIKEY:PJYYBCXMCWDUAZ-JJJZTNILSA-N C 27H 44O 6 464.3 19.31 ponasterone A_RT2 0.878 1 0.93 0.86 FALSE INCHIKEY:PJYYBCXMCWDUAZ-JJJZTNILSA-N C 27H 44O 6 464.3 19.31 Ecdysone_RT3 0.778 1 0.93 0.46 FALSE CASNO:3604-87-3 C 27H 44O 6 464.3 19.33 Difenoxuron_RT2 0.723 0.99 0.86 FALSE CASNO:14214-32-5 C 16H 18N 2O 3 286.1 19.3 2-Hydroxy-2-methylbutyric acid 0.876 0.98 0.98 0.95 1 FALSE CASNO:3739-30-8 C 5H 10O 3 118.1 12.44 Cluster of Hetacillin 0.874 0.6 0.9 0.94 FALSE CASNO:3511-16-8 C 19H 23N 3O 4S 389.1 14.77 Hetacillin 0.874 0.6 0.9 0.94 FALSE CASNO:3511-16-8 C 19H 23N 3O 4S 389.1 14.77 SU 6656 0.799 0.6 0.9 0.94 FALSE CASNO:330161-87-0 C 19H 21N 3O 3S 371.1 14.77 Nisoldipine 0.779 0.96 0.96 0.68 FALSE CASNO:63675-72-9 C 20H 24N 2O 6 388.2 14.77 Ethyl {[4-(acetylamino)benzoyl]amino}acetate_RT3 0.766 1 0.9 0.94 FALSE CASNO:207864-28-6 C 13H 16N 2O 4 264.1 14.77 Isovalerylalanine_RT4 0.724 0.99 0.44 FALSE HMDB:HMDB00747 C 8H 15NO 3 173.1 14.77 Cluster of 4-Pyridoxic acid 0.874 1 0.9 FALSE CASNO:82-82-6 C 8H 9NO 4 183.1 13.06 4-Pyridoxic acid 0.874 1 0.9 FALSE CASNO:82-82-6 C 8H 9NO 4 183.1 13.06 3-Methoxy-4-nitrobenzenemethanol_RT1 0.724 1 0.09 FALSE CASNO:80866-88-2 C 8H 9NO 4 183.1 13.05 Methyl 1-methylpyrrole-2-carboxylate_RT1 0.723 0.99 0.9 FALSE INCHIKEY:APHVGKYWHWFAQV-UHFFFAOYSA-N C 7H 9NO 2 139.1 13.06 Cluster of N-Glycolylneuraminic acid 0.871 1 0.8 0.84 0.87 FALSE CASNO:1113-83-3 C 11H 19NO 10 325.1 3.12 N-Glycolylneuraminic acid 0.871 1 0.8 0.84 0.87 FALSE CASNO:1113-83-3 C 11H 19NO 10 325.1 3.12 5-L-Glutamyl-taurine 0.758 1 0.87 0.77 FALSE HMDB:HMDB04195 C 7H 14N 2O 6S 254.1 3.1 3-O-alpha-D-Glucopyranuronosyl-D-xylose_RT1 0.734 1 0.8 0.87 FALSE HMDB:HMDB39723 C 11H 18O 11 326.1 3.14 Cluster of Arg Thr Asp Arg_RT1 0.87 0.95 0.93 0.97 FALSE INCHIKEY:ZJUPCCIFHHUWHC-FGPLHTHASA-N C 20H 38N 10O 8 546.3 16.5 Arg Thr Asp Arg_RT1 0.87 0.95 0.93 0.97 FALSE INCHIKEY:ZJUPCCIFHHUWHC-FGPLHTHASA-N C 20H 38N 10O 8 546.3 16.5 Glycochenodeoxycholate-3-sulfate_RT1 0.732 0.99 0.8 0.97 FALSE HMDB:HMDB02497 C 26H 43NO 8S 529.3 16.54 Cluster of Blood Group H Disaccharide 0.869 0.97 0.71 FALSE CASNO:24656-24-4 C 12H 22O 10 326.1 3.72 Blood Group H Disaccharide 0.869 0.97 0.71 FALSE CASNO:24656-24-4 C 12H 22O 10 326.1 3.72 Unguinol 0.856 0.57 0.88 FALSE CASNO:36587-59-4 C 19H 18O 5 326.1 3.72 Muscimol 0.721 0.98 0.68 FALSE CASNO:2763-96-4 C 4H 6N 2O 2 114 3.7 Rutinose 0.719 0.97 0.71 FALSE CASNO:90-74-4 C 12H 22O 10 326.1 3.74 Cluster of .beta.-D-Glucopyranosiduronic acid, 5-[3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]pentyl 0.868 0.83 0.99 0.46 FALSE CASNO:1630023-01-6 C 27H 37NO 8 503.3 24.13 .beta.-D-Glucopyranosiduronic acid, 5-[3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-1-yl]pentyl 0.868 0.83 0.99 0.46 FALSE CASNO:1630023-01-6 C 27H 37NO 8 503.3 24.13 Leu Trp Trp_RT1 0.778 0.89 0.99 0.03 FALSE INCHIKEY:WPIKRJDRQVFRHP-TUSQITKMSA-N C 28H 33N 5O 4 503.3 24.41 Oxypurinol 0.867 1 0.99 0.91 0.99 FALSE CASNO:2465-59-0 C 5H 4N 4O 2 152 4.7 2-Isobutyl-1,3-dioxo-2,3-dihydro-1H-Isoindole-5-carboxylic acid 0.866 1 0.87 0.98 0.9 FALSE CASNO:346716-89-0 C 13H 13NO 4 247.1 14.45 Cluster of Glu Gln Asn_RT1 0.866 0.89 0.95 0.97 FALSE INCHIKEY:ALCAUWPAMLVUDB-FXQIFTODSA-N C 14H 23N 5O 8 389.2 2.57 Glu Gln Asn_RT1 0.866 0.89 0.95 0.97 FALSE INCHIKEY:ALCAUWPAMLVUDB-FXQIFTODSA-N C 14H 23N 5O 8 389.2 2.57 2-[7-Acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid 0.766 0.85 0.42 0.92 FALSE CASNO:1246085-96-0 C 27H 35ClN 4O 6 546.2 2.54 Asp Thr His 0.766 0.89 0.95 0.25 FALSE INCHIKEY:XAPPCWUWHNWCPQ-PBCZWWQYSA-N C 14H 21N 5O 7 371.1 2.58 1-Methylguanosine 0.757 0.88 0.93 0.9 FALSE HMDB:HMDB01563 C 11H 15N 5O 5 297.1 2.6 [1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2,3-dimethyl-5-[[[(1S)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1H-indol-1-yl]methyl]- 0.754 0.95 0.89 0.01 FALSE CASNO:1338259-05-4 C 33H 29N 3O 5 547.2 2.6 Glu Asn Glu_RT1 0.748 0.89 0.9 0.97 FALSE INCHIKEY:YYOBUPFZLKQUAX-FXQIFTODSA-N C 14H 22N 4O 9 390.1 2.57 Cluster of Gliclazide 0.863 0.8 0.99 0.24 FALSE CASNO:21187-98-4 C 15H 21N 3O 3S 323.1 2.36 Gliclazide 0.863 0.8 0.99 0.24 FALSE CASNO:21187-98-4 C 15H 21N 3O 3S 323.1 2.36 2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT1 0.776 0.53 0.86 0.8 FALSE CASNO:149706-31-0 C 18H 14N 2O 3 306.1 2.4 Nb-Feruloyltryptamine 0.768 0.57 0.36 FALSE HMDB:HMDB41519 C 20H 20N 2O 3 336.1 2.36 N-FORMYLMETHIONYLPHENYLALANINE 0.763 0.8 0.99 0.08 FALSE CASNO:22008-60-2 C 15H 20N 2O 4S 324.1 2.49 Avenic acid A 0.763 0.98 0.9 0.24 FALSE HMDB:HMDB30416 C 12H 22N 2O 8 322.1 2.24 N-Acetylglutamic acid 0.862 1 0.96 0.91 0.99 FALSE HMDB:HMDB01138 C 7H 11NO 5 189.1 5.11 Cluster of Gln Asp Asn 0.862 0.89 0.94 0.57 FALSE INCHIKEY:QYTKAVBFRUGYAU-ACZMJKKPSA-N C 13H 21N 5O 8 375.1 2.53 Gln Asp Asn 0.862 0.89 0.94 0.57 FALSE INCHIKEY:QYTKAVBFRUGYAU-ACZMJKKPSA-N C 13H 21N 5O 8 375.1 2.53 Asn Asp Glu 0.762 0.89 0.94 0.48 FALSE INCHIKEY:BHQQRVARKXWXPP-ACZMJKKPSA-N C 13H 20N 4O 9 376.1 2.58 Niazimicin A 0.754 0.84 0.94 0.57 FALSE HMDB:HMDB31944 C 16H 23NO 6S 357.1 2.47 Cluster of Vicenin 2 0.861 0.79 0.99 0.68 FALSE HMDB:HMDB30708 C 27H 30O 15 594.2 9.1 Vicenin 2 0.861 0.79 0.99 0.68 FALSE HMDB:HMDB30708 C 27H 30O 15 594.2 9.1 Kuwanon Z 0.766 0.96 0.92 0.04 FALSE HMDB:HMDB33297 C 34H 26O 10 594.2 9.13 Cluster of Phe Tyr 0.861 0.53 0.98 FALSE CASNO:17355-18-9 C 18H 20N 2O 4 328.1 3.79 Phe Tyr 0.861 0.53 0.98 FALSE CASNO:17355-18-9 C 18H 20N 2O 4 328.1 3.79 Tyr Phe 0.846 0.53 0.86 FALSE INCHIKEY:CGWAPUBOXJWXMS-HOTGVXAUSA-N C 18H 20N 2O 4 328.1 3.75 Metolachlor ESA 0.827 0.81 0.34 FALSE CASNO:171118-09-5 C 15H 23NO 5S 329.1 3.75 2-Hydroxy-4-imino-2,5-cyclohexadienone 0.788 0.99 0.97 0.59 FALSE HMDB:HMDB31713 C 6H 5NO 2 123 3.77 Maleic hydrazide 0.732 0.98 0.8 0.98 FALSE CASNO:123-33-1 C 4H 4N 2O 2 112 3.91 4-(3a,6a-Dihydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenyl .beta.-D-glucopyranoside_RT2 0.724 0.72 0.87 0.37 0.98 FALSE INCHIKEY:IBQVOWQTGYYRJP-CPNFYLCOSA-N C 26H 32O 13 552.2 3.78 1,4-Dithiane 0.717 0.8 0.85 0.34 FALSE HMDB:HMDB31474 C 4H 8S 2 120 3.75 5,7-Dihydroxy-6-C-methylflavanone 7-xylosyl-(1->3)-xyloside 0.71 0.72 0.87 0.96 FALSE INCHIKEY:KOZCDRWEXYNWCQ-TYNRKKRISA-N C 26H 30O 12 534.2 3.72 PS(18:0/0:0) 0.861 0.99 0.98 0.9 0.78 FALSE INCHIKEY:ZPDQFUYPBVXUKS-YADHBBJMSA-N C 24H 48NO 9P 525.3 35.49 Khelloside_RT1 0.861 0.88 0.97 0.94 0.5 FALSE CASNO:17226-75-4 C 19H 20O 10 408.1 22.71 Myoinositol_RT2 0.859 1 0.99 0.88 0.96 FALSE HMDB:HMDB00211 C 6H 12O 6 180.1 4.91 N-Acetyl-D-phenylalanine 0.857 0.99 1 0.87 0.96 FALSE CASNO:10172-89-1 C 11H 13NO 3 207.1 14.65 Gamma-Glu-Leu_RT1 0.857 0.99 0.98 0.88 0.95 FALSE CASNO:2566-39-4 C 11H 20N 2O 5 260.1 12.36 3-Oxocholic acid_RT3 0.855 1 1 0.87 0.99 FALSE CASNO:2304-89-4 C 24H 38O 5 406.3 18.35 Cluster of 4-(1H-Indol-3-yl)-1-(morpholin-4-yl)butan-1-one_RT2 0.854 1 0.94 0.91 0.64 FALSE CASNO:313532-54-6 C 16H 20N 2O 2 272.2 16.07 4-(1H-Indol-3-yl)-1-(morpholin-4-yl)butan-1-one_RT2 0.854 1 0.94 0.91 0.64 FALSE CASNO:313532-54-6 C 16H 20N 2O 2 272.2 16.07 1-(4-Phenoxyphenyl)piperazine 0.724 1 0.66 FALSE CASNO:62755-61-7 C 16H 18N 2O 254.1 16.15 Cluster of Ser-Leu-OH 0.852 0.79 0.96 0.85 FALSE INCHIKEY:LJERCKHUTYNOEQ-NSHDSACASA-N C 15H 20N 2O 7 340.1 13.24 Ser-Leu-OH 0.852 0.79 0.96 0.85 FALSE INCHIKEY:LJERCKHUTYNOEQ-NSHDSACASA-N C 15H 20N 2O 7 340.1 13.24 Thr-Val-OH 0.752 0.79 0.96 0.57 FALSE INCHIKEY:ZLRPTTYCBIDUPU-RNCFNFMXSA-N C 15H 20N 2O 7 340.1 13.24 2-(Hydroxymethyl)-5-methoxy-4H-pyran-4-one_RT1 0.723 0.99 0.85 FALSE CASNO:6269-25-6 C 7H 8O 4 156 13.24 1,7-Dimethyluric acid_RT2 0.849 1 0.96 0.87 0.93 FALSE CASNO:33868-03-0 C 7H 8N 4O 3 196.1 12.19 Khelloside_RT2 0.849 0.8 0.97 0.93 0.86 FALSE CASNO:17226-75-4 C 19H 20O 10 408.1 23.09 PE(16:0/0:0)_RT1 0.847 0.99 0.97 0.87 0.82 FALSE INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 21.88 Cluster of [4-(2-Fluorobenzyl)piperazin-1-yl](2-fluorophenyl)methanone_RT1 0.846 0.72 0.98 0.9 FALSE CASNO:355814-54-9 C 18H 18F 2N 2O 316.1 15.8 [4-(2-Fluorobenzyl)piperazin-1-yl](2-fluorophenyl)methanone_RT1 0.846 0.72 0.98 0.9 FALSE CASNO:355814-54-9 C 18H 18F 2N 2O 316.1 15.8 11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate_RT1 0.819 0.69 0.91 0.9 FALSE INCHIKEY:NGQFYLPHKQIHEH-NTMALXAHSA-N C 14H 21F 5O 2 316.1 15.84 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT1 0.798 0.99 1 0.8 FALSE CASNO:129488-50-2 C 17H 18N 2O 3 298.1 16.06 TDP-2_RT4 0.771 1 0.92 0.9 FALSE CASNO:120976-97-8 C 17H 22N 2O 5 334.2 15.62 Asn Thr Thr_RT1 0.722 0.69 0.92 0.9 FALSE INCHIKEY:UXHYOWXTJLBEPG-GSSVUCPTSA-N C 12H 22N 4O 7 334.1 15.68 2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid 0.843 0.9 0.81 0.99 0.24 FALSE CASNO:55439-75-3 C 9H 4F 3NO 2S 247 8.8 Cluster of Decarboxy-Norlobaric Acid 0.843 0.85 0.91 0.28 FALSE CASNO:6320-33-8 C 23H 26O 6 398.2 23.35 Decarboxy-Norlobaric Acid 0.843 0.85 0.91 0.28 FALSE CASNO:6320-33-8 C 23H 26O 6 398.2 23.35 Ambrettolic acid 0.795 0.99 0.99 0.01 FALSE INCHIKEY:MKIFOPBVDBXRTO-DUXPYHPUSA-N C 16H 30O 3 270.2 23.07 1-[(3R)-2-Keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(m-tolyl)urea_RT1 0.777 0.93 0.97 0.28 FALSE CASNO:118101-09-0 C 24H 22N 4O 2 398.2 23.62 Oxoglutaric acid 0.841 0.99 0.99 0.83 0.97 FALSE CASNO:328-50-7 C 5H 6O 5 146 4.85 Paracetamol sulfate 0.84 1 0.86 0.91 0.94 FALSE HMDB:HMDB59911 C 8H 9NO 5S 231 14.82 6'-Sialyllactose 0.839 0.98 0.97 0.84 0.94 FALSE CASNO:74609-39-5 C 23H 39NO 19 633.2 4.14 Cluster of Protubonine A 0.838 0.6 0.76 0.92 FALSE CASNO:1613303-27-7 C 19H 23N 3O 4 357.2 2.21 Protubonine A 0.838 0.6 0.76 0.92 FALSE CASNO:1613303-27-7 C 19H 23N 3O 4 357.2 2.21 JWH 018 6-hydroxyindole metabolite 0.833 0.89 0.63 0.93 FALSE INCHIKEY:OTRCAWIVHSQWPC-UHFFFAOYSA-N C 24H 23NO 2 357.2 2.23 Methanone, (4-hydroxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)- 0.833 0.89 0.63 0.93 FALSE CASNO:1393345-76-0 C 24H 23NO 2 357.2 2.21 1-(Malonylamino)cyclopropanecarboxylic acid 0.8 0.67 0.86 0.9 FALSE HMDB:HMDB31700 C 7H 9NO 5 187 2.17 Glu Thr Ser_RT1 0.795 0.99 0.99 0.89 FALSE INCHIKEY:MXJYXYDREQWUMS-XKBZYTNZSA-N C 12H 21N 3O 8 335.1 2.21 Chitobiose_RT1 0.784 0.97 0.97 0.13 FALSE CASNO:577-76-4 C 12H 24N 2O 9 340.1 2.23 L-.beta.-Homoserine_RT1 0.782 0.99 0.95 0.92 FALSE CASNO:16504-56-6 C 4H 9NO 3 119.1 2.22 Cilastatin 0.778 0.85 0.71 0.13 FALSE CASNO:82009-34-5 C 16H 26N 2O 5S 358.2 2.22 Aspartylglycosamine_RT1 0.768 0.99 0.99 0.41 0.89 FALSE HMDB:HMDB00489 C 12H 21N 3O 8 335.1 2.19 (.+/-.)-JWH 018 N-(2-hydroxypentyl) metabolite 0.758 0.89 0.63 0.93 FALSE INCHIKEY:ICOUPJBNCNTOKV-UHFFFAOYSA-N C 24H 23NO 2 357.2 2.24 L-Homoserine 0.736 0.99 0.95 0.34 0.92 FALSE CASNO:672-15-1 C 4H 9NO 3 119.1 2.2 3-(1H-Benzimidazol-2-yl)-7-methoxy-2H-chromen-2-one 0.733 0.67 0.66 0.92 FALSE CASNO:93326-79-5 C 17H 12N 2O 3 292.1 2.2 Ser Asp Ala_RT1 0.732 0.79 0.9 0.54 FALSE INCHIKEY:KNZQGAUEYZJUSQ-ZLUOBGJFSA-N C 10H 17N 3O 7 291.1 2.19 4,5-Difluoro-2-methoxybenzonitrile 0.715 0.83 0.83 0.9 FALSE CASNO:425702-28-9 C 8H 5F 2NO 169 2.19 Cluster of Jasminoside 0.838 0.72 0.95 0.89 FALSE CASNO:82451-18-1 C 26H 30O 13 550.2 2.48 Jasminoside 0.838 0.72 0.95 0.89 FALSE CASNO:82451-18-1 C 26H 30O 13 550.2 2.48 Gulonic acid_RT1 0.798 1 0.99 0.89 FALSE HMDB:HMDB03290 C 6H 12O 7 196.1 2.49 Eleuthoside B 0.738 0.72 0.95 0.13 FALSE CASNO:194851-33-7 C 26H 32O 14 568.2 2.47 Cluster of Ibuprofen .beta.-D-glucuronide 0.838 0.71 0.96 0.24 FALSE CASNO:115075-59-7 C 19H 26O 8 382.2 12.02 Ibuprofen .beta.-D-glucuronide 0.838 0.71 0.96 0.24 FALSE CASNO:115075-59-7 C 19H 26O 8 382.2 12.02 JWH 200 7-hydroxyindole metabolite 0.821 0.93 0.8 0.35 FALSE INCHIKEY:PRMFDACRPWNMJK-UHFFFAOYSA-N C 25H 24N 2O 3 400.2 12.21 JWH 015-d7 0.798 0.69 0.35 FALSE CASNO:1346601-16-8 C 23H 14D 7NO 334.2 12.24 His Ile Met 0.765 0.98 0.9 0.24 FALSE INCHIKEY:BILZDIPAKWZFSG-PYJNHQTQSA-N C 17H 29N 5O 4S 399.2 12.2 Ile Val Gly_RT1 0.725 1 0.35 FALSE INCHIKEY:KXUKTDGKLAOCQK-LSJOCFKGSA-N C 13H 25N 3O 4 287.2 12.22 Cluster of Reblastatin_RT1 0.838 0.64 1 0.71 FALSE CASNO:199333-57-8 C 29H 44N 2O 8 548.3 15.89 Reblastatin_RT1 0.838 0.64 1 0.71 FALSE CASNO:199333-57-8 C 29H 44N 2O 8 548.3 15.89 5beta-scymnol sulfate_RT1 0.777 0.99 0.93 0.44 FALSE INCHIKEY:JKUSPYUETNXNRO-JWBDLDPOSA-N C 27H 48O 9S 548.3 15.88 4-Hydrazino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine_RT3 0.704 0.76 0.83 0.71 FALSE CASNO:68380-54-1 C 11H 10N 6 226.1 15.89 Cluster of VER-50589 0.835 0.84 0.49 FALSE CASNO:747413-08-7 C 19H 17ClN 2O 5 388.1 2.69 VER-50589 0.835 0.84 0.49 FALSE CASNO:747413-08-7 C 19H 17ClN 2O 5 388.1 2.69 Phe4Cl-Val-OH 0.835 0.84 0.97 FALSE INCHIKEY:HLXXGQAZAFUJGF-KRWDZBQOSA-N C 19H 19ClN 2O 6 406.1 2.81 Galacturonic acid 0.828 1 0.99 0.54 0.97 FALSE HMDB:HMDB02545 C 6H 10O 7 194 2.68 D-Glucuronic acid 0.812 1 0.99 0.55 0.97 FALSE CASNO:6556-12-3 C 6H 10O 7 194 2.6 Iduronic acid_RT1 0.796 1 0.99 0.97 FALSE HMDB:HMDB02704 C 6H 10O 7 194 2.79 Phe-Asp-OH 0.784 0.64 0.59 FALSE INCHIKEY:MWUWMESWKDDWFH-ZDUSSCGKSA-N C 18H 16N 2O 8 388.1 2.83 2-Keto-L-gulonic acid 0.729 1 0.99 0.3 0.97 FALSE CASNO:526-98-7 C 6H 10O 7 194 2.81 Oxasulfuron 0.71 0.94 0.33 FALSE CASNO:144651-06-9 C 17H 18N 4O 6S 406.1 2.83 Cluster of Phe Glu 0.831 1 0.96 0.62 0.95 FALSE INCHIKEY:JXWLMUIXUXLIJR-QWRGUYRKSA-N C 14H 18N 2O 5 294.1 12.97 Phe Glu 0.831 1 0.96 0.62 0.95 FALSE INCHIKEY:JXWLMUIXUXLIJR-QWRGUYRKSA-N C 14H 18N 2O 5 294.1 12.97 N-Methylcalystegine B2_RT3 0.8 1 1 0.89 FALSE HMDB:HMDB36604 C 8H 15NO 4 189.1 13.16 Glu Phe 0.786 1 0.96 0.95 FALSE INCHIKEY:XMBSYZWANAQXEV-QWRGUYRKSA-N C 14H 18N 2O 5 294.1 12.77 Hyocholic acid_RT3 0.831 0.99 0.99 0.8 0.99 FALSE HMDB:HMDB00760 C 24H 40O 5 408.3 18.33 Azelaic acid 0.83 1 0.99 0.8 1 FALSE CASNO:123-99-9 C 9H 16O 4 188.1 15.06 Glucosamine 6-sulfate 0.83 0.99 0.78 0.94 0.96 FALSE HMDB:HMDB00592 C 6H 13NO 8S 259 2.43 2-Keto-3-deoxy-D-gluconic acid 0.828 1 0.98 0.8 0.98 FALSE HMDB:HMDB01353 C 6H 10O 6 178 2.97 N-acetylaspartate 0.828 1 0.97 0.81 0.94 FALSE CASNO:997-55-7 C 6H 9NO 5 175 4.08 Cluster of 4-Hydroxyphenytoin 0.826 0.64 0.96 0.49 FALSE HMDB:HMDB41905 C 15H 12N 2O 3 268.1 8.16 4-Hydroxyphenytoin 0.826 0.64 0.96 0.49 FALSE HMDB:HMDB41905 C 15H 12N 2O 3 268.1 8.16 Inosine 0.744 0.99 0.84 0.13 FALSE CASNO:58-63-9 C 10H 12N 4O 5 268.1 8.26 6-Fluoro-2-phenyl-4-quinolinecarboxylic acid 0.823 0.76 0.97 0.71 FALSE CASNO:1647-88-7 C 16H 10FNO 2 267.1 12.71 Hyocholic acid_RT1 0.821 0.98 0.99 0.77 0.98 FALSE HMDB:HMDB00760 C 24H 40O 5 408.3 17.01 Ranitidine 0.821 1 0.76 0.92 0.86 FALSE CASNO:66357-35-5 C 13H 22N 4O 3S 314.1 11.05 Cluster of L-Histidine 0.82 1 0.99 0.47 1 FALSE CASNO:71-00-1 C 6H 9N 3O 2 155.1 2.02 L-Histidine 0.82 1 0.99 0.47 1 FALSE CASNO:71-00-1 C 6H 9N 3O 2 155.1 2.02 L-2-Amino-3-(1-pyrazolyl)propanoic acid 0.796 1 0.99 0.93 FALSE HMDB:HMDB34267 C 6H 9N 3O 2 155.1 2.01 D-erythro-D-galacto-octitol 0.775 0.99 0.93 0.63 FALSE HMDB:HMDB29953 C 8H 18O 8 242.1 2.15 CARBADOX 0.752 0.51 0.42 FALSE CASNO:6804-07-5 C 11H 10N 4O 4 262.1 1.98 Monocrotophos 0.709 0.55 0.95 0.82 FALSE CASNO:6923-22-4 C 7H 14NO 5P 223.1 2 Trifluoroacetic acid_RT1 0.706 0.99 0.72 1 FALSE HMDB:HMDB14118 C 2HF 3O 2 114 2 Cluster of 6-Chloroimidazo[2,1-b]thiazole-5-carboxylic acid 0.82 0.97 0.78 0.77 FALSE CASNO:24918-20-5 C 6H 3ClN 2O 2S 202 1.75 6-Chloroimidazo[2,1-b]thiazole-5-carboxylic acid 0.82 0.97 0.78 0.77 FALSE CASNO:24918-20-5 C 6H 3ClN 2O 2S 202 1.75 DICAMBA 0.766 0.84 0.45 0.36 FALSE CASNO:1918-00-9 C 8H 6Cl 2O 3 220 1.98 5-Chloro-2-thiophenecarbohydrazide 0.719 0.95 0.78 0.77 FALSE CASNO:351983-31-8 C 5H 5ClN 2OS 176 1.77 Methylenediphosphonic acid 0.708 0.84 0.5 0.77 FALSE CASNO:1984-15-2 CH 6O 6P 2 176 1.76 N-Acetyl-D-norleucine_RT2 0.819 1 0.92 0.81 0.99 FALSE CASNO:54896-21-8 C 8H 15NO 3 173.1 14.1 Citrulline 0.811 1 0.99 0.74 0.9 FALSE CASNO:372-75-8 C 6H 13N 3O 3 175.1 2.26 Cluster of Reblastatin_RT2 0.81 0.71 0.87 0.94 FALSE CASNO:199333-57-8 C 29H 44N 2O 8 548.3 16.1 Reblastatin_RT2 0.81 0.71 0.87 0.94 FALSE CASNO:199333-57-8 C 29H 44N 2O 8 548.3 16.1 Asn Lys Arg Asp 0.77 0.97 0.93 0.07 FALSE INCHIKEY:SQNMEPMQBSOKMV-CYDGBPFRSA-N C 20H 37N 9O 8 531.3 16.36 Cluster of Cycloolivil 0.808 0.71 0.87 0.53 FALSE CASNO:3064-05-9 C 20H 24O 7 376.2 12.58 Cycloolivil 0.808 0.71 0.87 0.53 FALSE CASNO:3064-05-9 C 20H 24O 7 376.2 12.58 (E)-5-[4-(Carboxymethyl)-4-methoxycarbonyl-3-methyl-6-methylidene-2-oxo-3a,5,7,7a-tetrahydro-3H-1-benzofuran-5-yl]-3-methylpent-2-enoic acid 0.808 0.71 0.87 0.85 FALSE CASNO:2111897-92-6 C 20H 26O 8 394.2 12.6 DL-Prolylphenylalanine_RT2 0.787 0.99 0.96 0.85 FALSE CASNO:3919-02-6 C 14H 18N 2O 3 262.1 12.62 His His Thr_RT1 0.778 0.89 0.99 0.42 FALSE INCHIKEY:CNHSMSFYVARZLI-YJRXYDGGSA-N C 16H 23N 7O 5 393.2 12.58 Eptapirone_RT1 0.778 0.87 1 0.53 FALSE CASNO:179756-58-2 C 16H 23N 7O 2 345.2 12.58 Cluster of Melanostatin 0.804 0.97 0.73 0.91 FALSE HMDB:HMDB05764 C 13H 24N 4O 3 284.2 23.55 Melanostatin 0.804 0.97 0.73 0.91 FALSE HMDB:HMDB05764 C 13H 24N 4O 3 284.2 23.55 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 0.778 0.93 0.97 0.91 FALSE HMDB:HMDB33483 C 18H 22NO 2 284.2 23.63 Pipradrol 0.713 0.65 0.91 0.57 FALSE CASNO:467-60-7 C 18H 21NO 267.2 23.46 2-Hexenoylcarnitine 0.8 1 1 0.9 FALSE HMDB:HMDB13161 C 13H 23NO 4 257.2 15.25 [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate_RT2 0.8 1 1 0.84 FALSE CASNO:96801-91-1 C 27H 42O 10 526.3 16.32 Neomethymycin_RT4 0.799 1 1 0.99 FALSE INCHIKEY:UEIVQYHYALXCBD-OTUJEKPESA-N C 25H 43NO 7 469.3 18.3 (25S)-5alpha-cholestan-3beta,4beta,6alpha,8beta,15alpha,16beta,26-heptol_RT2 0.799 1 1 0.95 FALSE INCHIKEY:WXGHOWLKEUMJEN-XAUKOXLQSA-N C 27H 48O 7 484.3 17.98 Suberic acid 0.799 1 1 0.7 0.99 FALSE CASNO:505-48-6 C 8H 14O 4 174.1 14.23 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT4 0.799 1 1 0.94 FALSE INCHIKEY:VYOXQPQXOVKJIA-WPTRXYKQSA-N C 27H 48O 8 500.3 16.41 2-Isopropyl citrate_RT5 0.799 1 1 0.8 FALSE HMDB:HMDB38083 C 9H 14O 7 234.1 12.95 5b-Cyprinol sulfate_RT3 0.799 1 1 0.64 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 21.26 Avocadene_RT1 0.799 1 1 0.88 FALSE INCHIKEY:DFEHQWFIOMAGBM-UHFFFAOYSA-N C 17H 34O 3 286.3 23.79 Val Ile 0.799 1 1 0.75 FALSE INCHIKEY:PNVLWFYAPWAQMU-CIUDSAMLSA-N C 11H 22N 2O 3 230.2 12.76 7-Sulfocholic acid_RT4 0.799 1 1 0.95 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 19.8 N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]cyclopropanecarboxamide_RT2 0.799 0.99 1 0.95 FALSE CASNO:139564-01-5 C 15H 18N 2O 2 258.1 15.42 Dimethyl sebacate 0.799 1 1 0.9 FALSE CASNO:106-79-6 C 12H 22O 4 230.2 17.47 3-Hydroxysebacic acid_RT1 0.798 1 1 0.83 FALSE HMDB:HMDB00350 C 10H 18O 5 218.1 13.96 (5R,6S)-5,6-Epoxy-7-megastigmen-9-one 0.798 1 1 0.81 FALSE HMDB:HMDB34984 C 13H 20O 2 208.1 19.4 Avocadene_RT2 0.798 1 1 0.4 FALSE INCHIKEY:DFEHQWFIOMAGBM-UHFFFAOYSA-N C 17H 34O 3 286.3 26.43 O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine_RT3 0.798 1 1 0.99 FALSE INCHIKEY:CYPBWZKNUDFJJE-PLNGDYQASA-N C 25H 45NO 6 455.3 20.39 6-methyl-dodecanedioic acid 0.798 1 0.99 0.95 FALSE INCHIKEY:UKNHHXHMIJAHJZ-UHFFFAOYSA-N C 13H 24O 4 244.2 18.3 Glu Ile_RT2 0.798 1 1 0.93 FALSE INCHIKEY:SNFUTDLOCQQRQD-ZKWXMUAHSA-N C 11H 20N 2O 5 260.1 12.47 27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol_RT2 0.798 1 0.99 0.93 FALSE INCHIKEY:GWRUYSBVTMSIKL-OIOANXOXSA-N C 27H 48O 9 516.3 16.15 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol_RT2 0.798 0.99 1 0.91 FALSE INCHIKEY:SISDWSWQMNJRHZ-FLYLZWCYSA-N C 25H 42O 6 438.3 19.35 Trp Lys Lys 0.798 0.99 1 0.77 FALSE INCHIKEY:UUIYFDAWNBSWPG-IHPCNDPISA-N C 23H 36N 6O 4 460.3 20.4 Menthol propylene glycol carbonate_RT2 0.798 1 0.99 0.96 FALSE HMDB:HMDB39785 C 28H 52O 8 516.4 18.51 7-Sulfocholic acid_RT9 0.798 1 0.99 0.14 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 26.17 5b-Cyprinol sulfate_RT4 0.798 1 0.99 0.8 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 23.31 2,3-Dihydroxy-3-methylpentanoic acid_RT2 0.798 0.99 1 0.98 FALSE INCHIKEY:PDGXJDXVGMHUIR-UHFFFAOYSA-N C 6H 12O 4 148.1 9.1 3alpha,12beta-Dihydroxy-11-oxo-5beta-cholan-24-oic Acid_RT1 0.798 0.99 1 0.97 FALSE INCHIKEY:DBKCKIVBUXCUCX-BOUFHLEDSA-N C 24H 38O 5 406.3 17.13 Menthol propylene glycol carbonate_RT1 0.797 1 0.99 0.65 FALSE HMDB:HMDB39785 C 28H 52O 8 516.4 17.19 Heptaethylene glycol p-tert-octylphenyl ether_RT2 0.797 1 0.99 0.92 FALSE CASNO:2497-59-8 C 28H 50O 8 514.4 17.1 (7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid_RT1 0.797 1 0.99 0.92 FALSE INCHIKEY:QGFDIKLPPWSQIY-ALCCZGGFSA-N C 17H 28O 5 312.2 19.17 karalicin 0.797 1 0.99 0.68 FALSE INCHIKEY:JATBUOZGJQJSGA-UHFFFAOYSA-N C 14H 20O 6 284.1 15.5 Gulonic acid_RT2 0.797 1 0.99 0.86 FALSE HMDB:HMDB03290 C 6H 12O 7 196.1 2.7 Notoginsenoside R10_RT1 0.797 1 0.99 0.79 FALSE HMDB:HMDB39051 C 30H 50O 9 554.3 15.85 (+/-)-Glycerol 1,2-diacetate 0.797 1 0.99 0.97 FALSE HMDB:HMDB31712 C 7H 12O 5 176.1 13.32 3alpha,7alpha,12alpha,16alpha-tetrahydroxy-5beta-cholan-24-oic Acid_RT2 0.797 0.99 1 0.98 FALSE INCHIKEY:BSGVQWDGISQETK-DWVCJCLNSA-N C 24H 40O 6 424.3 15.78 Sodium glycocholate_RT2 0.797 1 0.99 0.94 FALSE HMDB:HMDB32596 C 26H 43NO 6 465.3 17.1 Convallagenin B_RT2 0.797 0.99 0.99 0.88 FALSE INCHIKEY:FLDVFDQHJBXYFP-PBVSVCIJSA-N C 27H 44O 6 464.3 18.19 Ursodeoxycholic acid 3-sulfate_RT7 0.797 1 0.99 0.69 FALSE HMDB:HMDB02642 C 24H 40O 7S 472.2 35.95 LysoPE(0:0/14:0) 0.797 0.99 1 0.89 FALSE HMDB:HMDB11470 C 19H 40NO 7P 425.3 19.86 3,4-Dihydroxybenzylamine_RT2 0.797 0.98 1 1 FALSE HMDB:HMDB12153 C 7H 9NO 2 139.1 14.15 Cholic acid glucuronide_RT2 0.797 0.98 1 0.9 FALSE HMDB:HMDB02577 C 30H 48O 11 584.3 18.2 (2E)-hexenedioylcarnitine 0.797 0.99 0.99 0.91 FALSE INCHIKEY:XBOISISLTCYSPV-FNORWQNLSA-N C 13H 21NO 6 287.1 15.3 Ecdysone_RT4 0.797 1 0.99 0.42 FALSE CASNO:3604-87-3 C 27H 44O 6 464.3 21.11 Phytosphingosine_RT2 0.797 0.99 1 0.01 FALSE CASNO:554-62-1 C 18H 39NO 3 317.3 29.26 Virginiaebutanolide C 0.797 1 0.99 0.96 FALSE CASNO:109075-62-9 C 11H 20O 4 216.1 16.53 Carbobenzyloxyglycyl-L-norleucine methyl ester_RT2 0.797 0.98 1 0.66 FALSE CASNO:196502-32-6 C 17H 24N 2O 5 336.2 14.92 Furmecyclox 0.796 1 0.99 0.88 FALSE CASNO:60568-05-0 C 14H 21NO 3 251.2 24.59 Methocarbamol 0.796 1 0.99 0.95 FALSE HMDB:HMDB14567 C 11H 15NO 5 241.1 12.84 Gly Val Phe_RT1 0.796 0.99 0.99 0.66 FALSE INCHIKEY:BNMRSWQOHIQTFL-JSGCOSHPSA-N C 16H 23N 3O 4 321.2 14.18 3alpha,7beta,14alpha-Trihydroxy-5beta-cholan-24-oic Acid_RT2 0.796 0.98 1 0.94 FALSE INCHIKEY:OGSDYCPNYNWUNN-QGGGRKECSA-N C 24H 40O 5 408.3 17.1 3alpha,11alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT2 0.796 0.99 0.99 0.92 FALSE INCHIKEY:CKCMSORCKFSHLL-IVZKNIQKSA-N C 24H 40O 4 392.3 20.41 3a,7b,12a-Trihydroxyoxocholanyl-Glycine_RT1 0.796 1 0.99 0.77 FALSE HMDB:HMDB00331 C 26H 43NO 6 465.3 16.1 4,11,13,15-Tetrahydroridentin B 0.796 0.99 0.99 0.94 FALSE HMDB:HMDB36150 C 15H 24O 4 268.2 16 Ile Ser Gly Ala Ser 0.796 1 0.99 0.62 FALSE INCHIKEY:FDQXFJOACILCJF-XGZQDADWSA-N C 17H 31N 5O 8 433.2 2.1 Arg Val Ile 0.796 0.99 0.99 0.71 FALSE INCHIKEY:FMYQECOAIFGQGU-CYDGBPFRSA-N C 17H 34N 6O 4 386.3 24.94 (24R)-11alpha,20,24-trihydroxyecdysone_RT2 0.796 1 0.99 0.56 FALSE INCHIKEY:JZLJYAKQIWKLJN-GZOLVMJQSA-N C 27H 44O 9 512.3 17.84 Acetic acid, 2-(2,6-dimethylphenoxy)-, ethyl ester 0.796 1 0.99 0.94 FALSE CASNO:6279-47-6 C 12H 16O 3 208.1 22.36 5b-Cyprinol sulfate_RT7 0.796 1 0.99 0.58 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 36.05 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine_RT4 0.796 1 0.99 0.82 FALSE HMDB:HMDB02640 C 26H 43NO 9S 545.3 24.34 2,5-Furandicarbohydrazide_RT3 0.796 1 0.99 0.97 FALSE CASNO:26095-97-6 C 6H 8N 4O 3 184.1 11.03 Ala Tyr Val_RT1 0.796 0.98 1 0.78 FALSE INCHIKEY:YEBZNKPPOHFZJM-BPNCWPANSA-N C 17H 25N 3O 5 351.2 13.79 Leu-Pro-Arg_RT2 0.796 0.98 1 0.8 FALSE INCHIKEY:QMKFDEUJGYNFMC-UHFFFAOYSA-N C 17H 32N 6O 4 384.2 23.57 Asn Cys Ala 0.796 1 0.99 0.06 FALSE INCHIKEY:XXAOXVBAWLMTDR-ZLUOBGJFSA-N C 10H 18N 4O 5S 306.1 12.13 1,4-beta-D-Glucan 0.796 0.99 0.99 0.25 FALSE HMDB:HMDB06944 C 18H 32O 18 536.2 2.87 Cluster of 3b,16a-Dihydroxyandrostenone sulfate_RT3 0.795 0.98 1 0.88 FALSE INCHIKEY:ALBNSVAJDFJRKQ-DNKQKWOHSA-N C 19H 28O 6S 384.2 23.88 3b,16a-Dihydroxyandrostenone sulfate_RT3 0.795 0.98 1 0.88 FALSE INCHIKEY:ALBNSVAJDFJRKQ-DNKQKWOHSA-N C 19H 28O 6S 384.2 23.88 Bisindolylmaleimide III_RT3 0.777 0.89 0.99 0.88 FALSE CASNO:137592-43-9 C 23H 20N 4O 2 384.2 24.35 Fagomine_RT1 0.795 0.99 0.99 1 FALSE HMDB:HMDB33453 C 6H 13NO 3 147.1 15.55 ent-5-epi-5-F2t-IsoP_RT6 0.795 0.98 0.99 0.97 FALSE INCHIKEY:RZCPXIZGLPAGEV-GSMXCAORSA-N C 20H 34O 5 354.2 20.16 4,5-Diethyl 1-methyl-1H-imidazole-4,5-dicarboxylate_RT2 0.795 1 0.99 0.54 FALSE CASNO:1210-92-0 C 10H 14N 2O 4 226.1 14.18 Asperglaucide 0.795 0.99 0.99 0.73 FALSE CASNO:56121-42-7 C 27H 28N 2O 4 444.2 16.92 Ala Phe Gln Lys 0.795 0.99 0.99 0.39 FALSE INCHIKEY:JJARLSGZDKFRBI-DKIMLUQUSA-N C 23H 36N 6O 6 492.3 18.2 Cluster of Ptilosteroid A_RT4 0.795 0.99 0.99 0.84 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 20.84 Ptilosteroid A_RT4 0.795 0.99 0.99 0.84 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 20.84 CAY10625_RT4 0.78 0.89 0.99 0.67 FALSE CASNO:137346-42-0 C 25H 26N 4O 4 446.2 21.18 Glu Gly Gly_RT2 0.795 1 0.99 0.69 FALSE INCHIKEY:OAGVHWYIBZMWLA-YFKPBYRVSA-N C 9H 15N 3O 6 261.1 3.75 eurysterol B sulfonic acid_RT2 0.795 1 0.99 0.7 FALSE INCHIKEY:QPVBWEUWNJWRLD-XPVUCKRVSA-N C 27H 44O 7S 512.3 19.95 Ptilosteroid B_RT8 0.795 0.99 0.99 0.29 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 23.42 3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid_RT4 0.795 0.99 0.99 0.9 FALSE HMDB:HMDB00340 C 24H 40O 6 424.3 16.31 Cholic acid glucuronide_RT1 0.795 0.98 0.99 0.89 FALSE HMDB:HMDB02577 C 30H 48O 11 584.3 16.38 8R,9S-cis-epoxy-10S-hydroxy-eicosa-11Z,14Z-dienoic acid._RT1 0.795 0.98 0.99 0.7 FALSE INCHIKEY:OSJHGFZWDLQFAS-GPTLMNHHSA-N C 20H 34O 4 338.2 19.77 Pimonidazole_RT1 0.795 0.99 0.99 0.89 FALSE CASNO:70132-50-2 C 11H 18N 4O 3 254.1 11.07 Phenylalanyl-Hydroxyproline_RT1 0.795 1 0.99 0.78 FALSE HMDB:HMDB28996 C 14H 18N 2O 4 278.1 11.2 L-Iditol_RT1 0.795 1 0.98 0.95 FALSE CASNO:488-45-9 C 6H 14O 6 182.1 2.4 12-hydroxy-9-octadecynoic acid_RT2 0.795 0.99 0.99 0.75 FALSE INCHIKEY:WLIGEPWCQYIUNZ-UHFFFAOYSA-N C 18H 32O 3 296.2 22.6 Tetrahydroaldosterone-3-glucuronide 0.794 0.99 0.99 0.83 FALSE HMDB:HMDB10357 C 27H 40O 11 540.3 15.44 Lithocholate 3-O-glucuronide_RT1 0.794 0.99 0.99 0.78 FALSE HMDB:HMDB02513 C 30H 48O 9 552.3 15.55 inokosterone_RT3 0.794 1 0.98 0.63 FALSE INCHIKEY:JQNVCUBPURTQPQ-GYVHUXHASA-N C 27H 44O 7 480.3 17.93 Lys Val Val Ala Gly_RT2 0.794 0.99 0.99 0.99 FALSE INCHIKEY:GPRAOUSSTYYOMX-OTRWWLKZSA-N C 21H 40N 6O 6 472.3 16.61 D-Fucose_RT2 0.794 1 0.98 0.99 FALSE HMDB:HMDB29196 C 6H 12O 5 164.1 4.09 3b,7a,12a-Trihydroxy-5b-cholanoic acid_RT3 0.794 0.98 0.99 0.89 FALSE HMDB:HMDB00419 C 24H 40O 5 408.3 17.9 Ronidazole_RT3 0.794 1 0.98 0.93 FALSE CASNO:7681-76-7 C 6H 8N 4O 4 200.1 9.81 Ser Pro Phe_RT2 0.794 0.98 0.99 0.86 FALSE INCHIKEY:QUGRFWPMPVIAPW-IHRRRGAJSA-N C 17H 23N 3O 5 349.2 15.33 1-(2,5-Dimethylfuran-3-yl)-4,4,4-trifluorobutane-1,3-dione 0.794 1 0.98 0.76 FALSE CASNO:578-29-0 C 10H 9F 3O 3 234.1 14.72 8R-HpODE_RT2 0.794 0.99 0.99 0.74 FALSE INCHIKEY:RGJSGXNKRWWCOQ-QMEIEYGNSA-N C 18H 32O 4 312.2 20.21 Difenoxuron_RT1 0.794 0.99 0.99 0.63 FALSE CASNO:14214-32-5 C 16H 18N 2O 3 286.1 18.04 3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholestan-26-oic acid_RT3 0.794 0.99 0.98 0.8 FALSE INCHIKEY:MWMOIWJQWNZGCC-HVISPLSJSA-N C 27H 46O 6 466.3 19.1 N-Acetyl-9-O-acetylneuraminic acid_RT1 0.794 0.97 1 0.62 FALSE HMDB:HMDB00794 C 13H 21NO 10 351.1 3.88 Taurallocholic acid_RT3 0.794 1 0.98 0.7 FALSE HMDB:HMDB00922 C 26H 45NO 7S 515.3 35.86 Ptilosteroid B_RT6 0.794 0.99 0.99 0.9 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 21.4 Ptilosteroid A_RT6 0.794 0.99 0.99 0.73 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 22.38 Methymycin_RT3 0.794 1 0.98 0.98 FALSE INCHIKEY:HUKYPYXOBINMND-HYUJHOPRSA-N C 25H 43NO 7 469.3 17.49 (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one 0.794 1 0.98 0.85 FALSE HMDB:HMDB38736 C 13H 22O 4 242.2 19.15 Notoginsenoside R10_RT3 0.794 1 0.98 0.94 FALSE HMDB:HMDB39051 C 30H 50O 9 554.3 17.88 Caffeoylferuloylspermidine_RT2 0.794 0.99 0.99 0.23 FALSE HMDB:HMDB33470 C 26H 33N 3O 6 483.2 14.46 Octapropylene glycol monobutyl ether_RT4 0.794 0.98 0.99 0.07 FALSE INCHIKEY:NAJKOMZKJUQKCF-UHFFFAOYSA-N C 28H 58O 9 538.4 31.68 (23S)-3alpha,7alpha,12alpha,23-Tetrahydroxy-5beta-cholan-24-oic Acid_RT3 0.794 0.99 0.99 0.91 FALSE INCHIKEY:UJYLRDMHTJWIQW-NITPNRFESA-N C 24H 40O 6 424.3 16.32 5b-Cyprinol sulfate_RT2 0.794 1 0.98 0.98 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 19.99 Sulfoglycolithocholic acid 0.794 1 0.98 0.58 FALSE INCHIKEY:FHXBAFXQVZOILS-OETIFKLTSA-N C 26H 43NO 7S 513.3 22.4 Diethyl 2-[(2-pyridinylamino)methylene]malonate_RT1 0.794 0.99 0.98 0.9 FALSE CASNO:39080-52-9 C 13H 16N 2O 4 264.1 13.52 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_RT2 0.793 0.97 1 0.86 FALSE INCHIKEY:MPCIDUFOTGXABA-UHFFFAOYSA-N C 32H 44O 10 588.3 15.74 Glycerol triundecanoate_RT1 0.793 0.98 0.99 0.24 FALSE HMDB:HMDB31089 C 36H 68O 6 596.5 23.65 Alliogenin_RT1 0.793 0.99 0.98 0.52 FALSE INCHIKEY:JASYOPOIUHUBJK-XLYQSDPOSA-N C 27H 44O 6 464.3 17.36 Agavegenin A 0.793 0.99 0.98 0.86 FALSE INCHIKEY:JKGBDBUDRNEAEG-GHYXPTGKSA-N C 28H 48O 6 480.3 21.3 Lactodifucotetraose 0.793 0.99 0.99 0.69 FALSE HMDB:HMDB06587 C 24H 42O 19 634.2 2.65 Ptilosteroid B_RT2 0.793 0.99 0.99 0.33 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 18.53 Octapropylene glycol monobutyl ether_RT2 0.793 0.98 0.99 0.11 FALSE INCHIKEY:NAJKOMZKJUQKCF-UHFFFAOYSA-N C 28H 58O 9 538.4 29.29 3,7-dideoxy-D-threo-hepto-2,6-diuolosonic acid_RT2 0.793 1 0.98 0.93 FALSE INCHIKEY:JBJFMONKIKZMPK-INEUFUBQSA-N C 7H 10O 6 190 5.45 Ptilosteroid A_RT9 0.793 0.99 0.99 0.71 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 37.03 PGE1-EA 0.793 0.98 0.99 0.61 FALSE INCHIKEY:HLQFDRCTTQBTCE-RCDOCOITSA-N C 22H 39NO 5 397.3 18.42 Galactinol dihydrate_RT1 0.793 0.99 0.99 0.58 FALSE HMDB:HMDB11739 C 12H 26O 13 378.1 2.37 3,7-Bisaboladiene-2,8-dione_RT1 0.793 1 0.98 0.78 FALSE HMDB:HMDB38198 C 15H 22O 2 234.2 22.9 Glycerol triundecanoate_RT2 0.793 0.98 0.99 0 FALSE HMDB:HMDB31089 C 36H 68O 6 596.5 25.35 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT7 0.793 1 0.98 0.81 FALSE INCHIKEY:VYOXQPQXOVKJIA-WPTRXYKQSA-N C 27H 48O 8 500.3 18.83 Chenodeoxycholic acid sulfate_RT5 0.793 1 0.98 0.83 FALSE INCHIKEY:DPVCTIYTPXYDMQ-BSWAIDMHSA-N C 24H 40O 7S 472.2 21.4 11-chloro-12-hydroxy-octadecanoic acid 0.793 0.98 0.99 0.38 FALSE INCHIKEY:ORELREQLYAGMOB-UHFFFAOYSA-N C 18H 35ClO 3 334.2 23.65 Miglustat_RT1 0.793 0.99 0.99 0.79 FALSE HMDB:HMDB14563 C 10H 21NO 4 219.1 15.92 Lacto-N-biose I 0.793 0.99 0.98 0.73 FALSE HMDB:HMDB06575 C 14H 25NO 11 383.1 2.47 Ptilosteroid A_RT8 0.793 0.99 0.98 0.5 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 25.55 Urobilin_RT2 0.793 0.98 0.99 0.73 FALSE CASNO:6921-61-5 C 33H 42N 4O 6 590.3 18.7 Arapaimol-B 0.793 1 0.98 0.23 FALSE INCHIKEY:MHKBMAGLFQUWNK-WFCMISQWSA-N C 27H 48O 6 468.3 17.4 Ptilosteroid B_RT5 0.793 1 0.98 0.97 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 20.34 9-methoxy-pentadecanoic acid_RT2 0.793 0.99 0.98 0.74 FALSE INCHIKEY:QWMAMXJYEIAKRF-UHFFFAOYSA-N C 16H 32O 3 272.2 25.92 3alpha,7beta,12alpha-Trihydroxy-6-oxo-5alpha-cholan-24-oic Acid_RT2 0.793 0.99 0.98 0.88 FALSE INCHIKEY:MUKLYGDZYBKLNY-KKJTVWOLSA-N C 24H 38O 6 422.3 15.97 Ala Glu Ser 0.793 1 0.98 0.96 FALSE INCHIKEY:PUBLUECXJRHTBK-ACZMJKKPSA-N C 11H 19N 3O 7 305.1 11.32 Pro Ala Phe_RT3 0.793 1 0.98 0.73 FALSE INCHIKEY:CQZNGNCAIXMAIQ-UBHSHLNASA-N C 17H 23N 3O 4 333.2 16.64 Met Glu 0.793 1 0.98 0.86 FALSE INCHIKEY:ADHNYKZHPOEULM-BQBZGAKWSA-N C 10H 18N 2O 5S 278.1 10.34 Heptaethylene glycol p-tert-octylphenyl ether_RT4 0.793 1 0.98 0.89 FALSE CASNO:2497-59-8 C 28H 50O 8 514.4 17.72 PS(O-18:0/0:0) 0.792 1 0.98 0.69 FALSE INCHIKEY:LLZPQHOZAQNDCM-PKTZIBPZSA-N C 24H 50NO 8P 511.3 23.85 Isoduartin 0.792 0.98 0.99 0.76 FALSE INCHIKEY:BHZCUYWXAHPWFV-UHFFFAOYSA-N C 18H 20O 6 332.1 15.05 Lovastatin_RT1 0.792 0.98 0.99 0.96 FALSE CASNO:75330-75-5 C 24H 36O 5 404.3 17.29 Dityrosine_RT2 0.792 0.98 0.99 0.92 FALSE HMDB:HMDB06045 C 18H 20N 2O 6 360.1 14.75 Ursodeoxycholic acid 3-sulfate_RT1 0.792 1 0.98 0.96 FALSE HMDB:HMDB02642 C 24H 40O 7S 472.2 16.85 Hydroxypropionylcarnitine_RT1 0.792 1 0.98 0.92 FALSE HMDB:HMDB13125 C 10H 19NO 5 233.1 12.47 Notoginsenoside R10_RT2 0.792 1 0.98 0.69 FALSE HMDB:HMDB39051 C 30H 50O 9 554.3 17.18 Gly Phe Val_RT2 0.792 0.99 0.98 0.23 FALSE INCHIKEY:VDCRBJACQKOSMS-JSGCOSHPSA-N C 16H 23N 3O 4 321.2 14.55 2-Hydroxyethanesulfonate 0.792 0.99 0.98 0.93 FALSE HMDB:HMDB03903 C 2H 6O 4S 126 3.53 (25S)-3alpha,7alpha,12alpha,24R-tetrahydroxy-5beta-cholestan-26-oic acid_RT4 0.792 1 0.98 0.95 FALSE INCHIKEY:FAYYTQMQTAKHRM-KHDBQBCYSA-N C 27H 46O 6 466.3 19.15 Ptilosteroid A_RT1 0.792 0.99 0.98 0.45 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 14.12 PC(7:0/O-8:0) 0.792 1 0.98 0.44 FALSE INCHIKEY:NDLORRZUDRJBPC-JOCHJYFZSA-N C 23H 48NO 7P 481.3 24.57 Dicyclohexano-24-crown-8_RT1 0.792 0.99 0.98 0.64 FALSE CASNO:17455-23-1 C 24H 44O 8 460.3 20.26 N-Methylcalystegine B2_RT7 0.792 1 0.98 0.67 FALSE HMDB:HMDB36604 C 8H 15NO 4 189.1 16.1 fumarylacetic acid 0.792 1 0.98 0.85 FALSE INCHIKEY:SOXXPQLIZIPMIZ-OWOJBTEDSA-N C 6H 6O 5 158 5.75 (7R)-7-Aminocephalosporanic acid 0.792 0.99 0.98 0.66 FALSE CASNO:957-68-6 C 10H 12N 2O 5S 272 13.81 Meta-Tyrosine_RT1 0.792 1 0.98 0.95 FALSE HMDB:HMDB59720 C 9H 11NO 3 181.1 4.35 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT3 0.792 0.99 0.98 0.64 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 5.79 Tyr Ile Leu_RT1 0.792 0.98 0.99 0.92 FALSE INCHIKEY:HVPPEXXUDXAPOM-MGHWNKPDSA-N C 21H 33N 3O 5 407.2 16.02 Riboflavine 2',3',4',5'-tetrabutanoate 0.792 0.97 0.99 0.36 FALSE HMDB:HMDB34433 C 33H 44N 4O 10 656.3 13.88 Kurilensoside F_RT2 0.792 0.98 0.98 0.89 FALSE INCHIKEY:SFKLBZDYZMNXCK-OHVRGURYSA-N C 33H 58O 11 630.4 19.16 Glycochenodeoxycholic acid 3-glucuronide 0.792 0.96 0.99 0.92 FALSE HMDB:HMDB02579 C 32H 51NO 11 625.3 16.2 PC(12:0/0:0)_RT2 0.792 0.99 0.98 0.77 FALSE INCHIKEY:BWKILASWCLJPBO-LJQANCHMSA-N C 20H 42NO 7P 439.3 20.76 3-Hydroxydodecanedioic acid 0.792 1 0.98 0.78 FALSE HMDB:HMDB00413 C 12H 22O 5 246.1 15.02 3b,16a-Dihydroxyandrostenone sulfate_RT1 0.792 0.98 0.99 0.76 FALSE INCHIKEY:ALBNSVAJDFJRKQ-DNKQKWOHSA-N C 19H 28O 6S 384.2 14.45 Ser Thr Gly_RT2 0.792 1 0.98 0.84 FALSE INCHIKEY:PURRNJBBXDDWLX-ZDLURKLDSA-N C 9H 17N 3O 6 263.1 2.29 (S)-3-Octanol glucoside 0.792 1 0.98 0.87 FALSE HMDB:HMDB32958 C 14H 28O 6 292.2 14.48 PC(0:0/14:0)_RT2 0.792 1 0.98 0.54 FALSE INCHIKEY:IGZPHNNYPPAPLA-OAQYLSRUSA-N C 22H 46NO 7P 467.3 23.12 (23R)-23-Hydroxy-3,7-dioxo-5beta-cholan-24-oic Acid_RT2 0.792 0.98 0.98 0.95 FALSE INCHIKEY:IJNGKAVECVRHHP-MWWRZCIJSA-N C 24H 36O 5 404.3 17.62 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7beta,8beta,15alpha,16beta,26-octol_RT3 0.792 1 0.98 0.81 FALSE INCHIKEY:VYOXQPQXOVKJIA-XBHPCWOHSA-N C 27H 48O 8 500.3 16.75 8-epi-5-F2c-IsoP_RT3 0.792 0.98 0.99 0.61 FALSE INCHIKEY:RZCPXIZGLPAGEV-GRZFXSKDSA-N C 20H 34O 5 354.2 18.65 His Ser Lys Lys 0.791 0.99 0.98 0.2 FALSE INCHIKEY:OSSWCTJHJOYWKJ-QAETUUGQSA-N C 21H 38N 8O 6 498.3 24.08 7-Sulfocholic acid_RT11 0.791 1 0.97 0.89 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 36.08 Kurilensoside F_RT1 0.791 0.98 0.98 0.18 FALSE INCHIKEY:SFKLBZDYZMNXCK-OHVRGURYSA-N C 33H 58O 11 630.4 19.08 Leu Ser Ala Tyr Val 0.791 0.99 0.98 0.5 FALSE INCHIKEY:PXLNPRKBJJIZHW-JMMIECQRSA-N C 26H 41N 5O 8 551.3 13.77 2-Isopropyl citrate_RT3 0.791 1 0.98 0.96 FALSE HMDB:HMDB38083 C 9H 14O 7 234.1 9.1 7-Sulfocholic acid_RT1 0.791 1 0.97 0.96 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 16.25 Tyr Leu Tyr 0.791 0.99 0.98 0.77 FALSE INCHIKEY:OLYXUGBVBGSZDN-ACRUOGEOSA-N C 24H 31N 3O 6 457.2 12.86 (23S,25R)-1alpha,23,25,26-tetrahydroxyvitamin D3 / (23S,25R)-1alpha,23,25,26-tetrahydroxycholecalciferol_RT1 0.791 0.99 0.98 0.68 FALSE INCHIKEY:QDZSTMXTBPCCGE-CJJVECAQSA-N C 27H 44O 5 448.3 20.93 Hydroxyprolyl-Hydroxyproline 0.791 1 0.97 0.93 FALSE HMDB:HMDB28864 C 10H 16N 2O 5 244.1 11.76 (S)-2-Hydroxy-2-phenylacetonitrile O-b-D-allopyranoside 0.791 1 0.97 0.45 FALSE HMDB:HMDB39961 C 14H 17NO 6 295.1 14.29 1,9-Dideoxyforskolin_RT1 0.791 0.97 0.99 0.63 FALSE CASNO:64657-18-7 C 22H 34O 5 378.2 17.93 Ptilosteroid A_RT2 0.791 0.99 0.98 0.91 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 19.1 L-Coprine 0.791 1 0.98 0.7 FALSE HMDB:HMDB34266 C 8H 14N 2O 4 202.1 12.21 AT-Resolvin D2 0.791 0.98 0.98 0.52 FALSE INCHIKEY:IKFAUGXNBOBQDM-FYSWCGKBSA-N C 22H 32O 5 376.2 17.63 Octapropylene glycol monobutyl ether_RT3 0.791 0.98 0.98 0.05 FALSE INCHIKEY:NAJKOMZKJUQKCF-UHFFFAOYSA-N C 28H 58O 9 538.4 29.68 Nicotine glucuronide_RT1 0.791 0.98 0.98 0.62 FALSE HMDB:HMDB01272 C 16H 22N 2O 6 338.1 13.22 PS(21:0/0:0) 0.791 0.98 0.98 0.71 FALSE INCHIKEY:IFZCAKDVWKLKEK-RPBOFIJWSA-N C 27H 54NO 9P 567.4 22.76 O-[(9Z)-17-carboxyheptadec-9-enoyl]carnitine_RT1 0.791 1 0.97 0.53 FALSE INCHIKEY:CYPBWZKNUDFJJE-PLNGDYQASA-N C 25H 45NO 6 455.3 17.97 Tetraethylene glycol 0.791 1 0.97 0.84 FALSE CASNO:112-60-7 C 8H 18O 5 194.1 13.84 Benzo[d][1,3]dioxole-5-sulfonamide 0.791 1 0.97 0.94 FALSE CASNO:5279-49-2 C 7H 7NO 4S 201 15.91 Methylisocitric acid 0.791 0.99 0.98 0.9 FALSE HMDB:HMDB06471 C 7H 10O 7 206 6.18 Asp Pro Ile 0.791 0.98 0.98 0.74 FALSE INCHIKEY:MVRGBQGZSDJBSM-GMOBBJLQSA-N C 15H 25N 3O 6 343.2 13.25 Ptilosteroid B_RT1 0.791 0.98 0.98 0.84 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 17.55 5beta-scymnol sulfate_RT3 0.791 0.99 0.98 0.94 FALSE INCHIKEY:JKUSPYUETNXNRO-JWBDLDPOSA-N C 27H 48O 9S 548.3 20.02 Allodesmosine 0.791 1 0.97 0.18 FALSE HMDB:HMDB40704 C 30H 51N 6O 10 655.4 24.63 5-keto-n-caproic acid_RT2 0.791 0.99 0.98 1 FALSE INCHIKEY:MGTZCLMLSSAXLD-UHFFFAOYSA-N C 6H 10O 3 130.1 15.96 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT5 0.791 1 0.97 0.98 FALSE INCHIKEY:VYOXQPQXOVKJIA-WPTRXYKQSA-N C 27H 48O 8 500.3 16.81 L-Linalool 3-[xylosyl-(1->6)-glucoside]_RT1 0.79 0.99 0.98 0.1 FALSE HMDB:HMDB30421 C 21H 36O 10 448.2 29.39 Heptaethylene glycol p-tert-octylphenyl ether_RT5 0.79 1 0.97 0.9 FALSE CASNO:2497-59-8 C 28H 50O 8 514.4 17.92 Isoleucyl-Hydroxyproline 0.79 1 0.97 0.87 FALSE HMDB:HMDB28908 C 11H 20N 2O 4 244.1 12.32 Cluster of DL-13-hydroxy stearic acid_RT4 0.79 1 0.97 0.31 FALSE INCHIKEY:MRWKWISFCDSNQN-UHFFFAOYSA-N C 18H 36O 3 300.3 29.56 DL-13-hydroxy stearic acid_RT4 0.79 1 0.97 0.31 FALSE INCHIKEY:MRWKWISFCDSNQN-UHFFFAOYSA-N C 18H 36O 3 300.3 29.56 Cer(d16:1(4E)/20:0(2OH)) 0.788 0.98 0.97 0.04 FALSE INCHIKEY:ROZJTQYOTSOLJY-LVTSMTQESA-N C 36H 71NO 4 581.5 29.24 9-OAHSA 0.713 0.98 0.97 0.26 0.31 FALSE CASNO:154086-90-5 C 36H 68O 4 564.5 29.4 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid_RT2 0.79 0.98 0.98 0.46 FALSE INCHIKEY:BWWWIHHYPYDOJQ-VXRFQTOZSA-N C 32H 51NO 12 641.3 16.98 Ptilosteroid B_RT7 0.79 0.99 0.98 0.54 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 22.13 Mono-methyl-adipate 0.79 1 0.97 0.93 FALSE HMDB:HMDB59722 C 7H 12O 4 160.1 13.37 Urobilin_RT1 0.79 0.98 0.98 0.97 FALSE CASNO:6921-61-5 C 33H 42N 4O 6 590.3 14.05 Glu Pro Gly Tyr Ser 0.79 0.98 0.98 0.55 FALSE INCHIKEY:HPLHDDNUGIPQLY-XSLAGTTESA-N C 24H 33N 5O 10 551.2 16.32 10,11-dihydro-20-dihydroxy-LTB4_RT1 0.79 0.97 0.99 0.55 FALSE HMDB:HMDB12502 C 20H 34O 6 370.2 16.23 2-Isopropyl citrate_RT2 0.79 1 0.97 0.95 FALSE HMDB:HMDB38083 C 9H 14O 7 234.1 8 (3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside_RT2 0.79 0.99 0.98 0.85 FALSE HMDB:HMDB34085 C 11H 19NO 8 293.1 11.21 Ser Glu 0.79 1 0.97 0.77 FALSE INCHIKEY:LAFKUZYWNCHOHT-WHFBIAKZSA-N C 8H 14N 2O 6 234.1 2.52 N-palmitoyl valine 0.79 0.98 0.98 0 FALSE INCHIKEY:OGLNTVZUARMGNY-FQEVSTJZSA-N C 21H 41NO 3 355.3 28.37 simvastatin hydroxy acid_RT3 0.79 0.99 0.98 0.92 FALSE HMDB:HMDB61047 C 25H 40O 6 436.3 20.8 [6-Acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate_RT1 0.79 1 0.97 0.87 FALSE CASNO:96801-91-1 C 27H 42O 10 526.3 15.57 (25S)-5alpha-cholestan-3beta,4beta,6alpha,7alpha,8beta,15beta,16beta,26-octol_RT6 0.79 1 0.97 0.87 FALSE INCHIKEY:VYOXQPQXOVKJIA-WPTRXYKQSA-N C 27H 48O 8 500.3 17.82 Lactosamine_RT2 0.79 0.97 0.98 0.55 FALSE HMDB:HMDB06591 C 12H 23NO 10 341.1 2.76 Cluster of Wortmannin 0.79 0.65 0.84 0.75 FALSE CASNO:19545-26-7 C 23H 24O 8 428.1 2.49 Wortmannin 0.79 0.65 0.84 0.75 FALSE CASNO:19545-26-7 C 23H 24O 8 428.1 2.49 Austocystin C 0.79 0.65 0.84 0.52 FALSE CASNO:55256-55-8 C 23H 22O 7 410.1 2.49 Asn Asp Tyr 0.777 0.91 0.98 0.15 FALSE INCHIKEY:PAXHINASXXXILC-SRVKXCTJSA-N C 17H 22N 4O 8 410.1 2.49 Tyr-Met(O) 0.734 0.81 0.9 0.75 FALSE INCHIKEY:IBJGQEVROLDLMP-UHFFFAOYSA-N C 14H 20N 2O 5S 328.1 2.5 8-[2-(3,4-Dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol 0.789 0.99 0.98 0.5 FALSE INCHIKEY:RLYPFWBODVDUHT-UHFFFAOYSA-N C 22H 38O 8 430.3 16.08 Thr Lys Met Val Glu_RT4 0.789 0.99 0.97 0.94 FALSE INCHIKEY:RNLAVZWXNYXSDK-YLQUGHGXSA-N C 25H 46N 6O 9S 606.3 16.8 4-tert-Butyl-N-(4-nitrophenyl)benzamide_RT2 0.789 0.99 0.97 0.74 FALSE CASNO:129488-50-2 C 17H 18N 2O 3 298.1 16.27 2-[2-(19-Acetamido-16,18-dihydroxy-5,9-dimethyl-6-oxoicosan-7-yl)oxy-2-oxoethyl]butanedioic acid 0.789 0.99 0.97 0.57 FALSE CASNO:1214171-13-7 C 30H 53NO 10 587.4 16.75 Kurilensoside H 0.789 0.98 0.98 0.7 FALSE INCHIKEY:SOVMHZODGWLPJC-MTTQTYBGSA-N C 32H 54O 11 614.4 16.77 3-iodo-hexadecanoic acid 0.789 0.98 0.98 0.96 FALSE INCHIKEY:NCMJGOFMXHKQDT-UHFFFAOYSA-N C 16H 31IO 2 382.1 13.14 5b-Cyprinol sulfate_RT5 0.789 0.99 0.97 0.4 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 23.69 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone_RT1 0.789 0.98 0.98 0.89 FALSE HMDB:HMDB38564 C 33H 52N 2O 6 572.4 19.21 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 0.789 1 0.97 0.94 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 4.48 Dihydrocaffeic acid 3-sulfate 0.789 1 0.97 0.74 FALSE HMDB:HMDB41721 C 9H 10O 7S 262 15.76 7-Sulfocholic acid_RT5 0.789 1 0.97 0.94 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 21.24 N-palmitoyl histidine 0.789 0.98 0.98 0.66 FALSE INCHIKEY:XHUZOURAPKCNRA-FQEVSTJZSA-N C 22H 39N 3O 3 393.3 18.1 Oxalic acid dibutyl ester 0.789 0.99 0.97 0.98 FALSE HMDB:HMDB40196 C 10H 18O 4 202.1 15.95 Carbobenzyloxyglycyl-L-norleucine methyl ester_RT1 0.789 0.98 0.97 0.86 FALSE CASNO:196502-32-6 C 17H 24N 2O 5 336.2 14.55 5-[(Aminocarbonyl)amino]pentanoic acid 0.789 1 0.97 0.95 FALSE CASNO:370585-29-8 C 6H 12N 2O 3 160.1 2.15 L-Xylonate_RT1 0.789 1 0.97 0.64 FALSE HMDB:HMDB60256 C 5H 10O 6 166 2.61 Ketogluconic acid methyl ester_RT1 0.789 1 0.97 0.94 FALSE CASNO:21063-40-1 C 7H 12O 7 208.1 2.99 Tyr Leu Gly_RT2 0.789 0.98 0.98 0.84 FALSE INCHIKEY:DWAMXBFJNZIHMC-KBPBESRZSA-N C 17H 25N 3O 5 351.2 14.52 3alpha,7alpha,12alpha,22-Tetrahydroxy-5beta-cholestan-26-oic acid_RT2 0.789 0.99 0.97 0.88 FALSE INCHIKEY:MDFNVHMQCZHMCN-PQUODPOPSA-N C 27H 46O 6 466.3 18.22 Phytuberin_RT2 0.789 1 0.97 0.97 FALSE HMDB:HMDB35754 C 17H 26O 4 294.2 20.15 Malonyl-L-carnitine_RT2 0.788 1 0.97 0.51 FALSE CASNO:910825-21-7 C 10H 17NO 6 247.1 12.5 11-hydroxy palmitic acid_RT1 0.788 0.99 0.97 0.9 FALSE INCHIKEY:YNQGVRJFSHTULP-UHFFFAOYSA-N C 16H 32O 3 272.2 22.28 (22E)-3alpha,7alpha-Dihydroxy-5beta-chol-22-en-24-oic Acid 0.788 0.98 0.97 0.01 FALSE INCHIKEY:BXUVIKFICAYYEQ-YYTFDPOSSA-N C 24H 38O 4 390.3 19.35 (S)-3-hydroxystearic acid_RT2 0.788 0.99 0.97 0.98 FALSE INCHIKEY:POMQYTSPMKEQNB-KRWDZBQOSA-N C 18H 36O 3 300.3 24.9 Tyr Val Asp 0.788 0.98 0.98 0.93 FALSE INCHIKEY:SQUMHUZLJDUROQ-YDHLFZDLSA-N C 18H 25N 3O 7 395.2 13.53 Adouetine X_RT1 0.788 0.93 1 0.69 FALSE HMDB:HMDB34216 C 28H 44N 4O 4 500.3 15.67 Methyl 2-(acetylamino)propanoate_RT5 0.788 0.99 0.97 0.74 FALSE CASNO:26629-33-4 C 6H 11NO 3 145.1 37.4 Rasfonin_RT2 0.788 0.99 0.97 0.87 FALSE CASNO:303156-68-5 C 25H 38O 6 434.3 20.03 2-hydroxyhexadecanal_RT3 0.788 0.99 0.97 0.21 FALSE INCHIKEY:BKBDVQVDRVGXKT-UHFFFAOYSA-N C 16H 32O 2 256.2 29.24 Heptaethylene glycol p-tert-octylphenyl ether_RT6 0.788 0.99 0.97 0.5 FALSE CASNO:2497-59-8 C 28H 50O 8 514.4 20.93 (S)-3-hydroxy-3-methyl-2-oxopentanoic acid_RT3 0.788 0.99 0.97 0.97 FALSE INCHIKEY:YJVOWRAWFXRESP-LURJTMIESA-N C 6H 10O 4 146.1 12.49 9,12-dihydroxy stearic acid_RT2 0.788 0.98 0.98 0.85 FALSE INCHIKEY:CJKWEXKSSFUTCE-UHFFFAOYSA-N C 18H 36O 4 316.3 21.36 Fructosamine_RT3 0.788 1 0.96 0.94 FALSE HMDB:HMDB02030 C 6H 13NO 5 179.1 4.65 Asp Ile Lys Glu Met_RT2 0.788 0.99 0.97 0.87 FALSE INCHIKEY:ZCMWVGDJVVKGLG-FULAYSDLSA-N C 26H 46N 6O 10S 634.3 17.79 Hexaethylene glycol 0.788 0.99 0.97 0.8 FALSE CASNO:2615-15-8 C 12H 26O 7 282.2 14.16 Biliverdin_RT2 0.788 0.98 0.98 0.84 FALSE CASNO:114-25-0 C 33H 34N 4O 6 582.2 18.8 Ptilosteroid A_RT7 0.788 0.99 0.97 0.65 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 22.81 9,12,13-TriHOME_RT1 0.788 0.98 0.97 0.95 FALSE HMDB:HMDB04708 C 18H 34O 5 330.2 17 Caffeoylferuloylspermidine_RT1 0.788 1 0.96 0.24 FALSE HMDB:HMDB33470 C 26H 33N 3O 6 483.2 12.94 PC(O-12:0/2:0)_RT1 0.788 0.99 0.97 0.14 FALSE INCHIKEY:WNCMKZYTLBIUSK-JOCHJYFZSA-N C 22H 46NO 7P 467.3 22.3 3,17-Androstanediol glucuronide_RT1 0.788 1 0.97 0.93 FALSE HMDB:HMDB10321 C 25H 40O 8 468.3 15.39 3.beta.-Tetrahydrocortisol, 3,21-diacetate_RT1 0.788 1 0.97 0.93 FALSE CASNO:6820-57-1 C 25H 38O 7 450.3 17.06 (+/-)-2-Hydroxy-4-(methylthio)butanoic acid 0.788 0.99 0.97 0.94 FALSE HMDB:HMDB37115 C 5H 10O 3S 150 12.55 9R,10S,18-trihydroxy-stearic acid_RT1 0.788 0.98 0.97 0.76 FALSE INCHIKEY:OISFHODBOQNZAG-DLBZAZTESA-N C 18H 36O 5 332.3 18.74 Nigerose_RT2 0.788 0.97 0.98 0.88 FALSE CASNO:497-48-3 C 12H 22O 11 342.1 2.44 Cabergoline N-oxide_RT3 0.788 0.93 1 0.68 FALSE INCHIKEY:MWKMKARCRODSLP-KJXAQDMKSA-N C 26H 37N 5O 3 467.3 18.51 5beta-scymnol sulfate_RT5 0.788 1 0.97 0.41 FALSE INCHIKEY:JKUSPYUETNXNRO-JWBDLDPOSA-N C 27H 48O 9S 548.3 36.58 Pro Val Gly 0.788 0.97 0.98 0.86 FALSE INCHIKEY:FUOGXAQMNJMBFG-WPRPVWTQSA-N C 12H 21N 3O 4 271.2 11.53 .alpha.-D-Glucopyranosyl 3-O-(2-methylpropanoyl)-.alpha.-D-glucopyranoside 0.788 0.94 1 0.71 FALSE INCHIKEY:QVYMNCVNZVHQEC-HPBJJQKWSA-N C 16H 28O 12 412.2 13.86 inokosterone_RT1 0.788 1 0.96 0.59 FALSE INCHIKEY:JQNVCUBPURTQPQ-GYVHUXHASA-N C 27H 44O 7 480.3 16.39 N-Desethylsunitinib 0.788 1 0.96 0.04 FALSE CASNO:356068-97-8 C 20H 23FN 4O 2 370.2 30.15 Sphingofungin C 0.788 0.99 0.97 0.93 FALSE INCHIKEY:PBKBHDLANIOIKK-RXCFHPIVSA-N C 22H 41NO 7 431.3 16.1 3alpha-androstanediol glucuronide_RT2 0.788 1 0.96 0.96 FALSE INCHIKEY:GYNWSIBKBBWJJW-JMFXFZRYSA-N C 25H 40O 8 468.3 15.78 Scilliroside_RT3 0.788 0.97 0.98 0.85 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 15.85 makisterone B 0.788 1 0.96 0.95 FALSE INCHIKEY:ZJISPMMPECVLMY-CSUDGKPCSA-N C 28H 46O 7 494.3 17.84 11-Epi-PGF2a_RT2 0.787 0.97 0.98 0.77 FALSE HMDB:HMDB11137 C 20H 34O 5 354.2 18.14 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-[(4-fluorophenyl)methyl]-_RT2 0.787 0.97 0.98 0.9 FALSE CASNO:1185282-01-2 C 20H 21FN 4O 2 368.2 20.41 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol-N-biotinoyl-1,5-diampentane_RT2 0.787 0.94 0.99 0.84 FALSE INCHIKEY:MCIRXDNUQSPCHF-VJBIEYCASA-N C 27H 44N 4O 5S 536.3 36.45 27-nor-campestan-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha,24-nonol_RT1 0.787 1 0.96 0.74 FALSE INCHIKEY:GWRUYSBVTMSIKL-OIOANXOXSA-N C 27H 48O 9 516.3 15.36 8,9-dihydroxy-5,11,14-eicosatrienoic acid_RT2 0.787 0.98 0.97 0.66 FALSE INCHIKEY:DCJBINATHQHPKO-QPZDSRGTSA-N C 20H 34O 4 338.2 21.79 N-Acetyl-4-O-acetylneuraminic acid_RT2 0.787 0.97 0.98 0.8 FALSE HMDB:HMDB00796 C 13H 21NO 10 351.1 6.05 Thr Glu_RT1 0.787 1 0.96 0.4 FALSE INCHIKEY:BECPPKYKPSRKCP-ZDLURKLDSA-N C 9H 16N 2O 6 248.1 2.51 Isovalerylsarcosine_RT3 0.787 1 0.96 0.98 FALSE HMDB:HMDB02087 C 8H 15NO 3 173.1 14.1 Gly Glu Gly Thr Glu_RT1 0.787 0.93 1 0.69 FALSE INCHIKEY:UQOUPMQTAQQKTC-HTQGBYLWSA-N C 18H 29N 5O 11 491.2 2.77 Ethyl 2,4-dioxohexanoate_RT2 0.787 1 0.96 0.94 FALSE HMDB:HMDB34851 C 8H 12O 4 172.1 14.81 Asparaginyl-Histidine_RT4 0.787 0.99 0.97 0.62 FALSE HMDB:HMDB28733 C 10H 15N 5O 4 269.1 9.79 Trp-Trp-OH 0.787 0.99 0.97 0.29 FALSE INCHIKEY:YZAIIXQUYIAWGK-DEOSSOPVSA-N C 28H 24N 4O 6 512.2 22.4 Mesobilirubinogen 0.787 0.98 0.97 0.92 FALSE HMDB:HMDB01898 C 33H 44N 4O 6 592.3 18.8 Ser Ser Val 0.787 0.99 0.97 0.94 FALSE INCHIKEY:VGQVAVQWKJLIRM-FXQIFTODSA-N C 11H 21N 3O 6 291.1 12.33 Semilepidinoside A_RT2 0.787 0.98 0.97 0.93 FALSE HMDB:HMDB33107 C 16H 20N 2O 6 336.1 14.82 Glycochenodeoxycholic acid 0.787 1 0.96 0.65 FALSE INCHIKEY:GHCZAUBVMUEKKP-GYPHWSFCSA-N C 26H 43NO 5 449.3 18.57 Idebenone 0.787 0.97 0.98 0.19 FALSE CASNO:58186-27-9 C 19H 30O 5 338.2 19.93 Cluster of Ala Asp Ser_RT2 0.787 0.99 0.96 0.89 FALSE INCHIKEY:BUDNAJYVCUHLSV-ZLUOBGJFSA-N C 10H 17N 3O 7 291.1 7.33 Ala Asp Ser_RT2 0.787 0.99 0.96 0.89 FALSE INCHIKEY:BUDNAJYVCUHLSV-ZLUOBGJFSA-N C 10H 17N 3O 7 291.1 7.33 7-Hydroxy-6-methoxy-3-methyl-5-(propan-2-ylidene)furo[2,3,4-de]chromen-2(5H)-one 0.71 0.65 0.97 0.37 0.89 FALSE CASNO:2109181-61-3 C 15H 14O 5 274.1 7.48 Cinnzeylanine_RT1 0.787 0.99 0.97 0.96 FALSE HMDB:HMDB36011 C 22H 34O 8 426.2 13.99 Tyr Gln Phe 0.786 1 0.96 0.65 FALSE INCHIKEY:FXYOYUMPUJONGW-FHWLQOOXSA-N C 23H 28N 4O 6 456.2 13.81 Scilliroside_RT2 0.786 0.96 0.98 0.51 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 14.46 His Gln Tyr Arg 0.786 0.92 1 0.06 FALSE INCHIKEY:PGIQDSJTEYGUDD-MUGJNUQGSA-N C 26H 38N 10O 7 602.3 12.19 Urobilin_RT3 0.786 0.98 0.97 0.42 FALSE CASNO:6921-61-5 C 33H 42N 4O 6 590.3 23.93 Caffeoylferuloylspermidine_RT3 0.786 1 0.96 0.8 FALSE HMDB:HMDB33470 C 26H 33N 3O 6 483.2 16.53 alpha-hydroxy myristic acid 0.786 1 0.96 0.9 FALSE INCHIKEY:JYZJYKOZGGEXSX-ZDUSSCGKSA-N C 14H 28O 3 244.2 23.18 Varanic acid_RT1 0.786 1 0.96 0.47 FALSE INCHIKEY:FAYYTQMQTAKHRM-QDVPYJSNSA-N C 27H 46O 6 466.3 17.35 Ptilosteroid B_RT10 0.786 0.99 0.96 0.88 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 36.68 Asp Gly Asp Lys Asn_RT2 0.786 0.94 0.99 0.34 FALSE INCHIKEY:WZPMAQGNZCAUNY-BJDJZHNGSA-N C 20H 33N 7O 11 547.2 3.09 8-Hydroxy-7-methylguanine 0.786 1 0.96 0.88 FALSE HMDB:HMDB06037 C 6H 7N 5O 2 181.1 9.18 Asn Asn Phe 0.786 0.98 0.97 0.86 FALSE INCHIKEY:NVGWESORMHFISY-SRVKXCTJSA-N C 17H 23N 5O 6 393.2 13.11 9-Methyluric acid_RT1 0.786 1 0.96 0.95 FALSE HMDB:HMDB01973 C 6H 6N 4O 3 182 8.3 Gly Lys Asn 0.786 0.99 0.96 0.67 FALSE INCHIKEY:BXICSAQLIHFDDL-YUMQZZPRSA-N C 12H 23N 5O 5 317.2 11.57 Acaciabiuronic acid 0.786 0.98 0.97 0.77 FALSE HMDB:HMDB29938 C 12H 20O 12 356.1 2.87 2-(2-Methoxyethoxy)benzenesulfonamide 0.786 1 0.96 0.22 FALSE CASNO:82031-33-2 C 9H 13NO 4S 231.1 13.06 N-Acetylmuramate_RT1 0.786 1 0.96 0.81 FALSE HMDB:HMDB60493 C 11H 19NO 8 293.1 7.5 LysoPE(0:0/22:4(7Z,10Z,13Z,16Z))_RT1 0.786 0.92 0.99 0.87 FALSE HMDB:HMDB11493 C 27H 48NO 7P 529.3 14.89 (2-Chlorophenyl)(2,4-dinitrophenyl)amine 0.786 0.96 0.98 0.17 FALSE CASNO:964-76-1 C 12H 8ClN 3O 4 293 15.55 Calystegin A3_RT4 0.786 1 0.96 0.82 FALSE HMDB:HMDB38593 C 7H 13NO 3 159.1 37.67 N-palmitoyl serine 0.786 0.97 0.97 0.65 FALSE INCHIKEY:BFVRFWIQTACAPT-KRWDZBQOSA-N C 19H 37NO 4 343.3 25.03 Asn Gly Ser Pro Ser 0.785 0.92 1 0.52 FALSE INCHIKEY:ZXPZVQHAEVUGGU-NAKRPEOUSA-N C 17H 28N 6O 9 460.2 2.5 PA(18:3(6Z,9Z,12Z)/0:0) 0.785 0.92 1 0.8 FALSE INCHIKEY:KWFUSJZUJLGPTO-ZJVPVJIZSA-N C 21H 37O 7P 432.2 12.99 Glu Ser Leu Met Lys_RT1 0.785 0.99 0.96 0.91 FALSE INCHIKEY:OJXRZHVMAPZTLM-VMXHOPILSA-N C 25H 46N 6O 9S 606.3 13.55 Vicine_RT1 0.785 0.96 0.98 0.11 FALSE HMDB:HMDB34073 C 10H 16N 4O 7 304.1 4.64 O-succinylcarnitine 0.785 0.99 0.96 0.75 FALSE INCHIKEY:HAEVNYBCYZZDFL-UHFFFAOYSA-N C 11H 19NO 6 261.1 13.69 5(S)-HETrE_RT2 0.785 0.97 0.97 0.77 FALSE INCHIKEY:LSADDRSUZRRBAN-UHFFFAOYSA-N C 20H 34O 3 322.3 24.35 7-Sulfocholic acid_RT7 0.785 1 0.96 0.64 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 24.04 Fucosyllactose_RT2 0.785 1 0.96 0.81 FALSE HMDB:HMDB06620 C 18H 32O 15 488.2 3.76 KHIVORIN_RT4 0.785 0.96 0.97 0.47 FALSE CASNO:2524-38-1 C 32H 42O 10 586.3 24.26 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone_RT2 0.785 0.99 0.96 0.94 FALSE INCHIKEY:GMQUMWVEWMCMOQ-UHFFFAOYSA-N C 6H 8O 4 144 4.22 Arg Thr Asp Arg_RT4 0.785 0.95 0.98 0.8 FALSE INCHIKEY:ZJUPCCIFHHUWHC-FGPLHTHASA-N C 20H 38N 10O 8 546.3 35.51 10-Deoxymethymycin_RT1 0.785 0.99 0.96 0.93 FALSE INCHIKEY:DZGHWPQKGWXOHD-NHLONWFASA-N C 25H 43NO 6 453.3 19.38 Hydroxyprolyl-Asparagine_RT2 0.785 1 0.96 0.87 FALSE HMDB:HMDB28858 C 9H 15N 3O 5 245.1 6.9 Sugetriol triacetate 0.785 0.98 0.96 0.34 FALSE HMDB:HMDB40702 C 21H 30O 6 378.2 22.51 PE(P-18:0/0:0) 0.785 1 0.96 0.52 FALSE INCHIKEY:KACDZDULGKPXHT-HIVNOOBXSA-N C 23H 48NO 6P 465.3 25.33 3beta-Hydroxypregn-5-en-20-one sulfate 0.785 0.98 0.96 0.94 FALSE HMDB:HMDB60382 C 21H 32O 5S 396.2 17.78 Succinic acid_RT2 0.785 0.98 0.72 0.85 0.66 FALSE CASNO:110-15-6 C 4H 6O 4 118 35.74 Tauro-b-muricholic acid_RT1 0.785 1 0.95 0.83 FALSE INCHIKEY:XSOLDPYUICCHJX-UZUDEGBHSA-N C 26H 45NO 7S 515.3 22.09 CMP-2-aminoethylphosphonate_RT1 0.785 0.95 0.98 0.74 FALSE HMDB:HMDB60067 C 11H 20N 4O 10P 2 430.1 2.32 3-Hydroxysuberic acid_RT2 0.785 1 0.95 0.83 FALSE HMDB:HMDB00325 C 8H 14O 5 190.1 14.46 Opuntiol_RT2 0.785 0.99 0.96 0.77 FALSE CASNO:2860-28-8 C 7H 8O 4 156 16.51 Cluster of Thr Lys 0.785 1 0.95 0.91 FALSE INCHIKEY:YKRQRPFODDJQTC-CSMHCCOUSA-N C 10H 21N 3O 4 247.2 12.25 Thr Lys 0.785 1 0.95 0.91 FALSE INCHIKEY:YKRQRPFODDJQTC-CSMHCCOUSA-N C 10H 21N 3O 4 247.2 12.25 9-[2-(4-Morpholinyl)ethyl]-9H-purin-6-ylamine 0.726 0.85 0.85 0.81 FALSE CASNO:354795-19-0 C 11H 16N 6O 248.1 12.87 Rasfonin_RT1 0.785 1 0.95 0.2 FALSE CASNO:303156-68-5 C 25H 38O 6 434.3 19.19 Lys Val Val Ala Gly_RT1 0.784 0.97 0.97 0.96 FALSE INCHIKEY:GPRAOUSSTYYOMX-OTRWWLKZSA-N C 21H 40N 6O 6 472.3 17.11 Linamarin_RT1 0.784 1 0.95 0.77 FALSE CASNO:554-35-8 C 10H 17NO 6 247.1 12.87 Gly Leu Phe 0.784 0.98 0.96 0.02 FALSE INCHIKEY:TVUWMSBGMVAHSJ-KBPBESRZSA-N C 17H 25N 3O 4 335.2 13.13 Biliverdin_RT1 0.784 0.98 0.96 0.9 FALSE CASNO:114-25-0 C 33H 34N 4O 6 582.2 18.03 3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide 0.784 1 0.95 0.91 FALSE HMDB:HMDB41551 C 16H 24O 5 296.2 21.91 Thr Lys Met Val Glu_RT6 0.784 0.99 0.96 0.6 FALSE INCHIKEY:RNLAVZWXNYXSDK-YLQUGHGXSA-N C 25H 46N 6O 9S 606.3 24.53 Homocysteinesulfinic acid 0.784 1 0.95 0.97 FALSE HMDB:HMDB06462 C 4H 9NO 4S 167 4.59 Diacetyl-10-gingerdiol 0.784 0.99 0.96 0.44 FALSE INCHIKEY:FLKXACCUDVMJNB-UHFFFAOYSA-N C 25H 40O 6 436.3 19.94 Deoxygalactonojirimycin_RT2 0.784 1 0.95 0.94 FALSE CASNO:108147-54-2 C 6H 13NO 4 163.1 2.29 2-Hydroxy-2-(2-oxopropyl)butanedioic acid_RT1 0.784 1 0.95 0.77 FALSE HMDB:HMDB59927 C 7H 10O 6 190 4.19 PE(P-16:0/0:0) 0.784 0.99 0.96 0.73 FALSE INCHIKEY:QYTPGOPLNFESQC-NUTQULCTSA-N C 21H 44NO 6P 437.3 22.84 Jamaicamide B_RT2 0.784 0.99 0.96 0.28 FALSE INCHIKEY:KZVHAGNFWJIOMX-YIEYWENTSA-N C 27H 37ClN 2O 4 488.2 25.19 PC(17:2(9Z,12Z)/0:0) 0.783 0.92 0.99 0.76 FALSE INCHIKEY:GYPQKMKDLBCBMB-XTVBGRGASA-N C 25H 48NO 7P 505.3 14.94 Cyclohexanecarboxamide, N-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-N-2-pyridinyl-_RT1 0.783 0.91 1 0.89 FALSE CASNO:162760-96-5 C 25H 34N 4O 2 422.3 15.51 Arg Lys Val 0.783 1 0.95 0.68 FALSE INCHIKEY:PAPSMOYMQDWIOR-AVGNSLFASA-N C 17H 35N 7O 4 401.3 19.44 Imazamethabenz_RT1 0.783 0.99 0.95 0.86 FALSE HMDB:HMDB34885 C 15H 18N 2O 3 274.1 14.7 Ala Phe Thr_RT1 0.783 0.97 0.96 0.93 FALSE INCHIKEY:CYBJZLQSUJEMAS-LFSVMHDDSA-N C 16H 23N 3O 5 337.2 14.51 Prostaglandin D2-d9 0.783 0.93 0.99 0.13 FALSE INCHIKEY:BHMBVRSPMRCCGG-WWNMHZDASA-N C 20H 23D 9O 5 361.3 16.12 Glucosylsphingosine_RT2 0.783 0.99 0.95 0.35 FALSE HMDB:HMDB00596 C 24H 47NO 7 461.3 26.97 PC(2:0/18:1(9Z)) 0.783 0.93 0.98 0.87 FALSE INCHIKEY:QXMOMRCLDDYEGS-ZYRNGQCSSA-N C 28H 54NO 8P 563.4 14.65 7-Sulfocholic acid_RT10 0.783 1 0.95 0.75 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 35.67 campest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol_RT1 0.783 1 0.95 0.33 FALSE INCHIKEY:HLYVWVNIGBGPKS-ALUWKOBPSA-N C 28H 48O 9 528.3 17.45 N-.alpha.-(tert-Butoxycarbonyl)-L-alanine_RT1 0.783 1 0.95 0.5 FALSE CASNO:15761-38-3 C 8H 15NO 4 189.1 3.76 Ancymidol_RT1 0.783 0.99 0.95 0.79 FALSE CASNO:12771-68-5 C 15H 16N 2O 2 256.1 14.7 PA(20:4(5Z,8Z,11Z,14Z)e/2:0)_RT1 0.783 0.91 0.99 0.74 FALSE HMDB:HMDB11156 C 25H 43O 7P 486.3 14.82 Chitobiose_RT2 0.783 0.97 0.96 0.71 FALSE CASNO:577-76-4 C 12H 24N 2O 9 340.1 2.45 gamma-L-Glutamyl-L-methionine sulfoxide 0.783 1 0.95 0.9 FALSE HMDB:HMDB38613 C 10H 18N 2O 6S 294.1 2.79 Dibutyl sebacate_RT2 0.783 1 0.95 0.85 FALSE CASNO:109-43-3 C 18H 34O 4 314.2 20.49 12-F2t-IsoP_RT5 0.783 0.98 0.96 0.94 FALSE INCHIKEY:ZOCFIYOANZRNDX-GSMXCAORSA-N C 20H 34O 5 354.2 19.35 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide_RT2 0.783 1 0.95 0.59 FALSE INCHIKEY:VFUIRAVTUVCQTF-KTMONSPFSA-N C 25H 38O 8 466.3 17.29 Cholestane-3,7,12,25-tetrol-3-glucuronide_RT4 0.783 0.98 0.96 0.59 FALSE INCHIKEY:FHOADKVSESICIH-MXSWZLSHSA-N C 33H 56O 10 612.4 20.06 Ustilic acid A_RT1 0.782 1 0.95 0.44 FALSE INCHIKEY:LFTOYWCRNBAZKX-UHFFFAOYSA-N C 16H 32O 4 288.2 19.82 Dihexyl adipate_RT3 0.782 0.99 0.95 0.46 FALSE CASNO:110-33-8 C 18H 34O 4 314.2 22.02 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate_RT1 0.782 0.99 0.95 0.74 FALSE INCHIKEY:HJQXDNVSMCDIJM-VQHVLOKHSA-N C 17H 26O 5 310.2 19.13 Heptaethylene glycol p-tert-octylphenyl ether_RT3 0.782 1 0.95 0.76 FALSE CASNO:2497-59-8 C 28H 50O 8 514.4 17.46 L-Linalool 3-[xylosyl-(1->6)-glucoside]_RT2 0.782 0.99 0.95 0.07 FALSE HMDB:HMDB30421 C 21H 36O 10 448.2 31.03 Cluster of D-glycero-L-galacto-Octulose_RT1 0.782 1 0.95 0.67 FALSE HMDB:HMDB29954 C 8H 16O 8 240.1 2.57 D-glycero-L-galacto-Octulose_RT1 0.782 1 0.95 0.67 FALSE HMDB:HMDB29954 C 8H 16O 8 240.1 2.57 .beta.-Gal-NONOate 0.777 0.98 0.94 0.9 FALSE CASNO:357192-77-9 C 10H 19N 3O 7 293.1 2.98 Gamma Glutamylglutamic acid 0.736 0.98 0.94 0.36 0.9 FALSE HMDB:HMDB11737 C 10H 16N 2O 7 276.1 2.77 N-Acetylmuramoyl-Ala 0.782 0.97 0.96 0.93 FALSE HMDB:HMDB60494 C 14H 24N 2O 9 364.1 12.46 PA(12:0/18:4(6Z,9Z,12Z,15Z))_RT1 0.782 0.91 0.99 0.51 FALSE INCHIKEY:VNWXBJSNPQXXQF-KBVAGPSZSA-N C 33H 57O 8P 612.4 18.8 Linalool 3,7-oxide beta-primeveroside 0.782 0.93 0.98 0.77 FALSE HMDB:HMDB36571 C 21H 36O 11 464.2 15.97 Trp Leu Lys 0.782 0.91 0.99 0.96 FALSE INCHIKEY:RRVUOLRWIZXBRQ-IHPCNDPISA-N C 23H 35N 5O 4 445.3 13.45 Quercetin 7,3',4'-trimethyl ether_RT1 0.782 0.97 0.96 0.61 FALSE INCHIKEY:OEEUHNAUMMATJT-UHFFFAOYSA-N C 18H 16O 7 344.1 13.29 8-Quinolinyl 1-piperidinecarboxylate_RT2 0.782 0.99 0.95 0.92 FALSE CASNO:314262-09-4 C 15H 16N 2O 2 256.1 15.23 PC(O-14:1(1E)/0:0)_RT2 0.782 0.99 0.95 0.28 FALSE INCHIKEY:AAFONNYQRYRPOU-WTYVIMSDSA-N C 22H 46NO 6P 451.3 24.05 PG(P-16:0/0:0) 0.782 0.91 0.99 0.55 FALSE INCHIKEY:JJEPXEYYUADMMO-UBUYBAOQSA-N C 22H 45O 8P 468.3 17.92 D-Urobilin_RT3 0.782 0.98 0.96 0.05 FALSE HMDB:HMDB04161 C 33H 40N 4O 6 588.3 23.48 Glycerol 1-propanoate_RT3 0.782 0.99 0.95 0.87 FALSE HMDB:HMDB31639 C 6H 12O 4 148.1 12.04 Cluster of YK-4-279 0.781 0.63 0.57 FALSE CASNO:1037184-44-3 C 17H 13Cl 2NO 4 365 4.02 YK-4-279 0.781 0.63 0.57 FALSE CASNO:1037184-44-3 C 17H 13Cl 2NO 4 365 4.02 5-(4-Iodophenyl)-1H-pyrazol-3-amine 0.721 0.63 0.95 0.57 FALSE CASNO:423147-31-3 C 9H 8IN 3 285 3.97 Asp Val 0.781 1 0.94 0.84 FALSE INCHIKEY:CPMKYMGGYUFOHS-FSPLSTOPSA-N C 9H 16N 2O 5 232.1 4.83 Chenodeoxycholic acid sulfate_RT8 0.781 1 0.95 0.41 FALSE HMDB:HMDB02522 C 24H 40O 7S 472.2 35.52 2-(1-Ethoxyethoxy)propanoic acid 0.781 1 0.94 0.98 FALSE HMDB:HMDB59918 C 7H 14O 4 162.1 12.66 TDP-2_RT3 0.781 0.98 0.95 0.62 FALSE CASNO:120976-97-8 C 17H 22N 2O 5 334.2 15.45 Iduronic acid_RT2 0.781 1 0.94 0.98 FALSE HMDB:HMDB02704 C 6H 10O 7 194 5.61 Allopurinol riboside_RT3 0.781 0.99 0.95 0.81 FALSE CASNO:16220-07-8 C 10H 12N 4O 5 268.1 10.96 6-[(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol_RT1 0.781 0.98 0.95 0.71 FALSE CASNO:1212333-74-8 C 22H 34O 4 362.2 19.82 N-Heptanoylglycine 0.781 1 0.94 0.72 FALSE HMDB:HMDB13010 C 9H 17NO 3 187.1 14.92 Biotripyrrin-a_RT2 0.781 1 0.94 0.88 FALSE HMDB:HMDB03323 C 25H 27N 3O 6 465.2 16.38 Arg Asp Asp 0.781 0.9 0.99 0.75 FALSE INCHIKEY:NTAZNGWBXRVEDJ-FXQIFTODSA-N C 14H 24N 6O 8 404.2 2.48 inokosterone_RT2 0.781 1 0.94 0.94 FALSE INCHIKEY:JQNVCUBPURTQPQ-GYVHUXHASA-N C 27H 44O 7 480.3 17.16 O-(17-carboxyheptadecanoyl)carnitine_RT1 0.781 0.99 0.95 0.01 FALSE INCHIKEY:ULCCGBCYWCYNIC-UHFFFAOYSA-N C 25H 47NO 6 457.3 29.15 12-Oxo-c-LTB3 0.781 0.97 0.96 0.02 FALSE HMDB:HMDB60154 C 30H 47N 3O 10S 641.3 24.6 2,3-dihydroxy stearic acid_RT1 0.781 0.98 0.95 0.97 FALSE INCHIKEY:UAZFXPRZXKJSFJ-UHFFFAOYSA-N C 18H 36O 4 316.3 19.47 8-HETrE_RT1 0.781 0.97 0.96 0.54 FALSE HMDB:HMDB60052 C 20H 34O 3 322.3 23.44 Cluster of Ala Val Phe_RT2 0.781 0.98 0.95 0.96 FALSE INCHIKEY:DHONNEYAZPNGSG-UBHSHLNASA-N C 17H 25N 3O 4 335.2 15.34 Ala Val Phe_RT2 0.781 0.98 0.95 0.96 FALSE INCHIKEY:DHONNEYAZPNGSG-UBHSHLNASA-N C 17H 25N 3O 4 335.2 15.34 Fluvoxamine_RT2 0.769 0.83 0.99 0.99 FALSE CASNO:54739-18-3 C 15H 21F 3N 2O 2 318.2 15.32 L-gamma-glutamyl-L-valine 0.78 1 0.94 0.88 FALSE HMDB:HMDB11172 C 10H 18N 2O 5 246.1 10 Arg Cys Glu 0.78 0.94 0.97 0.79 FALSE INCHIKEY:GDVDRMUYICMNFJ-CIUDSAMLSA-N C 14H 26N 6O 6S 406.2 16.13 Chenodeoxycholic acid sulfate_RT4 0.78 1 0.94 0.93 FALSE INCHIKEY:DPVCTIYTPXYDMQ-BSWAIDMHSA-N C 24H 40O 7S 472.2 20.44 (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one_RT1 0.78 0.97 0.96 0.43 FALSE HMDB:HMDB41302 C 22H 34O 3 346.3 23.39 Bisindolylmaleimide XI_RT2 0.78 0.89 0.99 0.28 FALSE CASNO:131848-98-1 C 28H 28N 4O 2 452.2 35.63 L-Leucinamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-1-formylbutyl]- 0.78 0.89 0.99 0.79 FALSE CASNO:133407-86-0 C 25H 39N 3O 5 461.3 18.1 Ruboxistaurin_RT2 0.78 0.9 0.99 0.44 FALSE CASNO:169939-94-0 C 28H 28N 4O 3 468.2 36.68 N-Acetylglucosamine 6-sulfate 0.78 0.99 0.95 0.96 FALSE HMDB:HMDB00814 C 8H 15NO 9S 301 4.12 2,3,14,20,22,25,26-Heptahydroxyergost-7-en-6-one_RT2 0.78 1 0.94 0.49 FALSE CASNO:1132755-96-4 C 28H 46O 8 510.3 18.1 Dolichyl b-D-glucosyl phosphate 0.78 0.89 0.99 0.34 FALSE HMDB:HMDB01054 C 21H 39O 9P 466.2 15.45 Psychosine 0.78 1 0.94 0.34 FALSE CASNO:2238-90-6 C 24H 47NO 7 461.3 17.74 Gly Thr Ser_RT1 0.78 1 0.94 0.52 FALSE INCHIKEY:FFALDIDGPLUDKV-ZDLURKLDSA-N C 9H 17N 3O 6 263.1 2.19 Trp Trp Ser_RT4 0.779 0.9 0.99 0.38 FALSE INCHIKEY:YCEHCFIOIYNQTR-NYVOZVTQSA-N C 25H 27N 5O 5 477.2 18.52 7alpha-Hydroxy-3,12-dioxochol-4-en-24-oic Acid_RT2 0.779 0.99 0.94 0.57 FALSE INCHIKEY:NOJUFCRKPMOVKL-DCKHNJRBSA-N C 24H 34O 5 402.2 16.95 Cluster of Ceanothine C_RT1 0.779 0.93 0.98 0.96 FALSE HMDB:HMDB29340 C 26H 38N 4O 4 470.3 15.82 Ceanothine C_RT1 0.779 0.93 0.98 0.96 FALSE HMDB:HMDB29340 C 26H 38N 4O 4 470.3 15.82 2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphoethanolamine_RT1 0.728 0.57 1 0.97 FALSE INCHIKEY:MUJGIVXHPSNEKN-GVLGEWBVSA-N C 25H 46NO 6P 487.3 15.8 Succinyladenosine_RT2 0.779 0.97 0.95 0.17 FALSE HMDB:HMDB00912 C 14H 17N 5O 8 383.1 11.94 Ceanothine C_RT4 0.779 0.92 0.98 0.97 FALSE HMDB:HMDB29340 C 26H 38N 4O 4 470.3 16.7 N1,N10-Dicoumaroylspermidine 0.779 0.99 0.94 0.37 FALSE HMDB:HMDB33469 C 25H 31N 3O 4 437.2 17.84 Cinnzeylanine_RT2 0.779 0.99 0.94 0.84 FALSE HMDB:HMDB36011 C 22H 34O 8 426.2 14.59 L-alpha-Aspartyl-L-hydroxyproline _RT2 0.779 1 0.94 0.44 FALSE HMDB:HMDB11160 C 9H 14N 2O 6 246.1 7.63 14-HpODE_RT1 0.779 0.99 0.94 0.9 FALSE INCHIKEY:UNIRNFOYQCHZDZ-QWPOMPHKSA-N C 18H 32O 4 312.2 20.29 Lithocholate 3-O-glucuronide_RT2 0.779 0.99 0.94 0.55 FALSE HMDB:HMDB02513 C 30H 48O 9 552.3 15.95 Methylsuccinic acid 0.779 0.99 0.93 0.69 0.97 FALSE CASNO:498-21-5 C 5H 8O 4 132 11.42 4,14-dimethyl-hexadecanoic acid_RT2 0.779 1 0.94 0.07 FALSE INCHIKEY:BVGAZFZXQVVCMI-UHFFFAOYSA-N C 18H 36O 2 284.3 31.28 Sulfamisterin_RT3 0.779 0.88 1 0.97 FALSE INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 19.14 Ala Trp Trp_RT7 0.779 0.89 0.99 0.44 FALSE INCHIKEY:CKIBTNMWVMKAHB-RWGOJESNSA-N C 25H 27N 5O 4 461.2 36.57 Hexadecyl acetate_RT1 0.779 0.99 0.94 0.36 FALSE INCHIKEY:LSTDYDRCKUBPDI-UHFFFAOYSA-N C 18H 36O 2 284.3 23.86 Ponasteroside A_RT1 0.779 0.98 0.94 0.52 FALSE HMDB:HMDB34091 C 33H 54O 11 626.4 17.88 Maraviroc 0.779 0.89 0.99 0.91 FALSE CASNO:376348-65-1 C 29H 41F 2N 5O 513.3 15.96 1,2-Dihexanoyl-sn-glycerol 0.779 1 0.94 0.26 FALSE CASNO:30403-47-5 C 15H 28O 5 288.2 16.09 N2-Maltulosylarginine 0.779 1 0.94 0.58 FALSE HMDB:HMDB41542 C 18H 34N 4O 12 498.2 2.33 3-Hydroxy-cis-5-tetradecenoylcarnitine_RT1 0.779 0.98 0.94 0.75 FALSE HMDB:HMDB13330 C 21H 39NO 5 385.3 16.1 Sulfamisterin_RT4 0.778 0.88 1 0.93 FALSE INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 22.07 3b,16a-Dihydroxyandrostenone sulfate_RT2 0.778 0.98 0.95 0.94 FALSE HMDB:HMDB00386 C 19H 28O 6S 384.2 22.05 Arg Ile Ala 0.778 0.99 0.94 0.52 FALSE INCHIKEY:UBCPNBUIQNMDNH-NAKRPEOUSA-N C 15H 30N 6O 4 358.2 22.24 S-(3-oxo-3-carboxy-n-propyl)cysteine 0.778 0.99 0.94 0.74 FALSE HMDB:HMDB02135 C 7H 11NO 5S 221 20.14 3-Methyluridine_RT1 0.778 0.99 0.94 0.7 FALSE HMDB:HMDB04813 C 10H 14N 2O 6 258.1 7.84 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine_RT2 0.778 0.99 0.94 0.86 FALSE HMDB:HMDB11657 C 6H 9N 5O 2 183.1 5.65 17.alpha.,20.beta.-Hydroxyprogesterone sulfate 0.778 0.98 0.91 0.7 0.64 FALSE CASNO:138949-80-1 C 21H 32O 6S 412.2 25.59 Chenodeoxycholic acid 3-glucuronide_RT2 0.778 0.98 0.95 0.87 FALSE INCHIKEY:GDNGOAUIUTXUES-IQMUYDQMSA-N C 30H 48O 10 568.3 18.22 6beta,12alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT1 0.778 0.99 0.94 0.46 FALSE INCHIKEY:LQKJAOUNQQFWQV-BDGPYREGSA-N C 24H 40O 4 392.3 19.33 KHIVORIN_RT1 0.778 0.96 0.96 0.5 FALSE CASNO:2524-38-1 C 32H 42O 10 586.3 14.06 Ptilosteroid A_RT5 0.778 0.99 0.94 0.88 FALSE INCHIKEY:QRMSSNGYWMVNBN-CNBQIQBMSA-N C 21H 34O 8S 446.2 21.66 Cluster of Ala Asn Asp Asp_RT2 0.778 0.91 0.98 0.5 FALSE INCHIKEY:OCKVNEWLUQICQD-XAMCCFCMSA-N C 15H 23N 5O 10 433.1 3.71 Ala Asn Asp Asp_RT2 0.778 0.91 0.98 0.5 FALSE INCHIKEY:OCKVNEWLUQICQD-XAMCCFCMSA-N C 15H 23N 5O 10 433.1 3.71 Hemiphloin 0.767 0.66 0.77 0.91 FALSE CASNO:3682-03-9 C 21H 22O 10 434.1 3.72 5,7-Dihydroxy 3,3',4',5',6,8-hexamethoxyflavone 0.767 0.66 0.77 0.71 FALSE CASNO:96887-18-2 C 21H 22O 10 434.1 4.07 Gln Gln Asp_RT2 0.743 0.88 0.89 0.91 FALSE INCHIKEY:QYKBTDOAMKORGL-FXQIFTODSA-N C 14H 23N 5O 8 389.2 3.72 3-alpha-Androstanediol glucuronide_RT4 0.777 1 0.93 0.98 FALSE HMDB:HMDB10339 C 25H 40O 8 468.3 17.71 Gluconapin 0.777 0.97 0.95 0.11 FALSE CASNO:19041-09-9 C 11H 19NO 9S 2 373.1 12.73 DIAZINON_RT2 0.777 0.99 0.94 0.69 FALSE CASNO:333-41-5 C 12H 21N 2O 3PS 304.1 15.95 Palmitoyl glucuronide 0.777 0.99 0.94 0.15 FALSE HMDB:HMDB10331 C 22H 42O 7 418.3 25.87 N-(1-Deoxy-1-fructosyl)serine_RT1 0.777 0.99 0.94 0.99 FALSE HMDB:HMDB37842 C 9H 17NO 8 267.1 2.5 Cluster of Gln Asn 0.777 0.61 0.98 FALSE INCHIKEY:DXJZITDUDUPINW-WHFBIAKZSA-N C 9H 16N 4O 5 260.1 15.42 Gln Asn 0.777 0.61 0.98 FALSE INCHIKEY:DXJZITDUDUPINW-WHFBIAKZSA-N C 9H 16N 4O 5 260.1 15.42 1-Phenylpyrazolidin-3-one 0.773 0.99 0.92 0.98 FALSE CASNO:92-43-3 C 9H 10N 2O 162.1 15.4 Pro Tyr 0.724 1 0.12 FALSE INCHIKEY:OIDKVWTWGDWMHY-RYUDHWBXSA-N C 14H 18N 2O 4 278.1 15.45 Trp Leu Trp_RT2 0.777 0.9 0.98 0.37 FALSE INCHIKEY:YTZYHKOSHOXTHA-TUSQITKMSA-N C 28H 33N 5O 4 503.3 25.54 Phe Ala Glu Lys Ile 0.777 0.91 0.98 0.2 FALSE INCHIKEY:GOOQACXCTOQTHA-QJTPPLBGSA-N C 29H 46N 6O 8 606.3 18.5 Phe Trp Gln_RT2 0.777 0.9 0.98 0.88 FALSE INCHIKEY:UMIHVJQSXFWWMW-JBACZVJFSA-N C 25H 29N 5O 5 479.2 16.48 Gly Pro Tyr_RT3 0.777 1 0.93 0.85 FALSE INCHIKEY:JNGHLWWFPGIJER-STQMWFEESA-N C 16H 21N 3O 5 335.1 15.38 Sphingofungin B 0.777 0.98 0.94 0.81 FALSE INCHIKEY:UAPFYKYEEDCCTL-MXSQXUFFSA-N C 20H 39NO 6 389.3 16.34 8-Nitropyrimido[4,5-b][1,4]benzothiazepin-4-ylamine 0.777 0.89 0.99 0.86 FALSE CASNO:89046-89-9 C 11H 7N 5O 2S 273 14.74 Glu Val Gln Glu_RT2 0.777 0.93 0.97 0.01 FALSE INCHIKEY:KAFUUBQNJAMGPQ-YWDSYVAPSA-N C 20H 33N 5O 10 503.2 13.07 N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide 0.777 1 0.93 0.82 FALSE CASNO:1246066-80-7 C 13H 19NO 4 253.1 16.23 9,13-DiHOME(11)_RT6 0.777 0.98 0.94 0.72 FALSE INCHIKEY:GPZTWISIZJCSHZ-JLHYYAGUSA-N C 18H 34O 4 314.2 23.96 2-Hydroxy-3-methylpentanoic acid_RT2 0.777 0.99 0.94 0.75 FALSE HMDB:HMDB00317 C 6H 12O 3 132.1 38.97 Cluster of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid_RT1 0.777 0.99 0.93 0.92 FALSE HMDB:HMDB00425 C 9H 16O 9 268.1 2.94 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid_RT1 0.777 0.99 0.93 0.92 FALSE HMDB:HMDB00425 C 9H 16O 9 268.1 2.94 Diffractaic acid_RT2 0.772 0.61 0.81 0.92 FALSE CASNO:436-32-8 C 20H 22O 7 374.1 3.43 Galactopinitol A 0.751 0.97 0.87 0.09 FALSE HMDB:HMDB39475 C 13H 24O 11 356.1 3.93 Lys Val Val Ala Gly_RT3 0.777 0.87 0.99 0.94 FALSE INCHIKEY:GPRAOUSSTYYOMX-OTRWWLKZSA-N C 21H 40N 6O 6 472.3 17.9 N-Acetylhistidine 0.776 1 0.93 0.92 FALSE HMDB:HMDB32055 C 8H 11N 3O 3 197.1 2.33 Metolcarb_RT1 0.776 1 0.93 0.41 FALSE CASNO:1129-41-5 C 9H 11NO 2 165.1 9.21 Rhodamine 6G cation 0.776 0.97 0.94 0.77 FALSE CASNO:47724-48-1 C 28H 31N 2O 3 443.2 20.76 1-Isothiocyanato-7-(methylsulfinyl)heptane 0.776 0.9 0.98 0.36 FALSE HMDB:HMDB38441 C 9H 17NOS 2 219.1 6.85 3-Hydroxy-4,5-dimethyl-2(5H)-furanone 0.776 0.99 0.93 0.92 FALSE HMDB:HMDB31306 C 6H 8O 3 128 2.65 Gly Thr Val Met Arg_RT1 0.776 0.94 0.96 0.41 FALSE INCHIKEY:ASDYSBNVWDQHEZ-HZRXROBNSA-N C 22H 42N 8O 7S 562.3 17.72 C19 Sphingosine-1-phosphate 0.776 0.86 1 0.91 FALSE INCHIKEY:ZWOGUYCCVIDLTK-OVMWUVNSSA-N C 19H 40NO 5P 393.3 19.64 Antibiotic X 14889C_RT1 0.776 0.98 0.94 0.59 FALSE HMDB:HMDB33335 C 33H 58O 10 614.4 20.23 Sodium glycocholate_RT3 0.776 0.99 0.93 0.88 FALSE HMDB:HMDB32596 C 26H 43NO 6 465.3 17.34 CMP-2-aminoethylphosphonate_RT2 0.776 0.95 0.95 0.08 FALSE HMDB:HMDB60067 C 11H 20N 4O 10P 2 430.1 2.68 Tuberoside 0.775 0.98 0.94 0.32 FALSE HMDB:HMDB39054 C 34H 56O 8 592.4 22.62 Cluster of 5S,6R-EpETrE 0.775 0.97 0.94 0.79 FALSE INCHIKEY:VBQNSZQZRAGRIX-GSKBNKFLSA-N C 20H 32O 3 320.2 23.82 5S,6R-EpETrE 0.775 0.97 0.94 0.79 FALSE INCHIKEY:VBQNSZQZRAGRIX-GSKBNKFLSA-N C 20H 32O 3 320.2 23.82 15-deoxy-delta-12,14-PGJ2-d4 0.705 0.54 0.94 0.79 FALSE INCHIKEY:VHRUMKCAEVRUBK-IYZFCGLQSA-N C 20H 28O 3 320.2 23.65 3a,6b,7b,12b-Tetrahydroxy-5b-cholanoic acid_RT1 0.775 0.99 0.93 0.84 FALSE HMDB:HMDB00377 C 24H 40O 6 424.3 14.97 Cluster of N-Acetylglutamine 0.775 1 0.92 0.48 0.94 FALSE HMDB:HMDB06029 C 7H 12N 2O 4 188.1 3.78 N-Acetylglutamine 0.775 1 0.92 0.48 0.94 FALSE HMDB:HMDB06029 C 7H 12N 2O 4 188.1 3.78 Serinyl-Threonine_RT1 0.773 1 0.92 0.94 FALSE HMDB:HMDB29049 C 7H 14N 2O 5 206.1 3.79 PC(O-14:1(1E)/0:0)_RT1 0.775 0.9 0.98 0.82 FALSE INCHIKEY:AAFONNYQRYRPOU-WTYVIMSDSA-N C 22H 46NO 6P 451.3 14.49 Arg Tyr Met_RT1 0.775 0.86 0.99 0.95 FALSE INCHIKEY:FOWOZYAWODIRFZ-JYJNAYRXSA-N C 20H 32N 6O 5S 468.2 19.06 Thr Gln Leu Lys_RT3 0.775 0.86 0.99 0.99 FALSE INCHIKEY:VROCFCUKCCRWCU-MDLJMBGESA-N C 21H 40N 6O 7 488.3 16.12 Pro Tyr Gly_RT1 0.775 0.98 0.94 0.94 FALSE INCHIKEY:LZHHZYDPMZEMRX-STQMWFEESA-N C 16H 21N 3O 5 335.1 14.63 N-Acetyl-L-methionine 0.775 1 0.97 0.64 0.95 FALSE CASNO:65-82-7 C 7H 13NO 3S 191.1 12.99 N-.alpha.-(tert-Butoxycarbonyl)-L-alanine_RT2 0.775 1 0.93 0.46 FALSE CASNO:15761-38-3 C 8H 15NO 4 189.1 10.69 2-[4-(Hydroxycarbamoyl)phenyl]-N-(2-hydroxyethyl)-N-phenylacetamide 0.775 1 0.93 0.08 FALSE CASNO:1429651-50-2 C 17H 18N 2O 4 314.1 17.39 Gln Val Lys Glu Leu 0.774 0.91 0.97 0.4 FALSE INCHIKEY:CQSHEQRNGJBWMH-SHUHUVMISA-N C 27H 49N 7O 9 615.4 13.57 Asp Gly Asp Lys Asn_RT1 0.774 0.95 0.95 0.83 FALSE INCHIKEY:WZPMAQGNZCAUNY-BJDJZHNGSA-N C 20H 33N 7O 11 547.2 2.5 Ser Glu Ala Glu Asp 0.774 0.97 0.94 0.44 FALSE INCHIKEY:AHKQGEAKDZRSHF-HTFCKZLJSA-N C 20H 31N 5O 13 549.2 2.59 4-[2-(1-Piperidinyl)ethoxy]benzoic acid 0.774 1 0.92 0.92 FALSE CASNO:89407-98-7 C 14H 19NO 3 249.1 17.08 Lucidenic acid J_RT2 0.774 0.88 0.98 0.61 FALSE HMDB:HMDB35700 C 27H 38O 8 490.3 17.65 Pro Trp Val 0.774 0.9 0.97 0.03 FALSE INCHIKEY:HOJUNFDJDAPVBI-BZSNNMDCSA-N C 21H 28N 4O 4 400.2 31.63 Thr His Cys Asn Gln 0.774 0.88 0.98 0.5 FALSE INCHIKEY:MNGMMSUTPNSRFO-YGTPMWDHSA-N C 22H 35N 9O 9S 601.2 20.37 3-hydroxytetradecanoylcarnitine_RT2 0.774 0.97 0.94 0.6 FALSE INCHIKEY:GFAZJTUXMHGTOC-UHFFFAOYSA-N C 21H 41NO 5 387.3 25.07 4-Hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl 6-deoxy-2-O-((2Z)-2-methylbut-2-enoyl)hexopyranoside 0.774 0.99 0.93 0.1 FALSE INCHIKEY:FHKILVGZXHQHED-NVNXTCNLSA-N C 26H 42O 7 466.3 24.56 5b-Cyprinol sulfate_RT6 0.774 0.99 0.93 0.42 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 36 Asn Pro Lys Ala Met 0.774 0.87 0.99 0.57 FALSE INCHIKEY:XWYXMCFBCYPWKO-WOYTXXSLSA-N C 23H 41N 7O 7S 559.3 35.82 Leu Trp Trp_RT3 0.774 0.9 0.97 0.72 FALSE INCHIKEY:WPIKRJDRQVFRHP-TUSQITKMSA-N C 28H 33N 5O 4 503.3 35.54 Gly Glu Gly Thr Glu_RT2 0.774 0.94 0.95 0.2 FALSE INCHIKEY:UQOUPMQTAQQKTC-HTQGBYLWSA-N C 18H 29N 5O 11 491.2 3.77 Ala Pro Leu Arg Pro_RT3 0.774 0.87 0.99 0.58 FALSE INCHIKEY:BAEKNFNFQOPCGH-VMXHOPILSA-N C 25H 44N 8O 6 552.3 16.2 (1S,2S,4R)-p-Menth-8-ene-1,2,10-triol 2-glucoside 0.774 1 0.92 0.7 FALSE HMDB:HMDB39469 C 16H 28O 8 348.2 24.33 18-hydroxy-9R,10S-epoxy-stearic acid_RT1 0.774 0.99 0.92 0.85 FALSE INCHIKEY:ITTPZDMHCNGAGQ-DLBZAZTESA-N C 18H 34O 4 314.2 19.03 Heptaethylene glycol p-tert-octylphenyl ether_RT1 0.773 1 0.92 0.62 FALSE CASNO:2497-59-8 C 28H 50O 8 514.4 16.91 Octapropylene glycol monobutyl ether_RT1 0.773 0.98 0.93 0.05 FALSE INCHIKEY:NAJKOMZKJUQKCF-UHFFFAOYSA-N C 28H 58O 9 538.4 26.44 Lys His Met_RT5 0.773 0.85 0.99 0.75 FALSE INCHIKEY:YXTKSLRSRXKXNV-IHRRRGAJSA-N C 17H 30N 6O 4S 414.2 35.53 (R)-Butaprost (free acid) 0.773 0.98 0.93 0.41 FALSE CASNO:215168-33-5 C 23H 38O 5 394.3 17.34 16-oxo-octadecanoic acid_RT1 0.773 0.98 0.93 0.96 FALSE INCHIKEY:VVQWXWRLWZLELC-UHFFFAOYSA-N C 18H 34O 3 298.3 23.62 Asp His Ser_RT2 0.773 0.86 0.99 0.73 FALSE INCHIKEY:ICZWAZVKLACMKR-CIUDSAMLSA-N C 13H 19N 5O 7 357.1 3.76 Methyl (2E)-3-(5-(acetyloxy)-9-(furan-3-yl)-4-hydroxy-3,3,5a,9a-tetramethyl-7-oxododecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-11b(1H)-yl)prop-2-enoate_RT2 0.773 0.85 0.99 0.74 FALSE CASNO:1379792-04-7 C 29H 36O 10 544.2 18.3 Arg Cys His 0.773 0.95 0.95 0.55 FALSE INCHIKEY:OANWAFQRNQEDSY-DCAQKATOSA-N C 15H 26N 8O 4S 414.2 16.36 Myristoyl-L-carnitine 0.773 0.97 0.94 0.17 FALSE CASNO:25597-07-3 C 21H 41NO 4 371.3 26.86 His-Met-Lys_RT6 0.773 0.85 0.99 0.74 FALSE INCHIKEY:YYOCMTFVGKDNQP-UHFFFAOYSA-N C 17H 30N 6O 4S 414.2 36.92 PC(12:0/0:0)_RT1 0.773 0.89 0.97 0.97 FALSE INCHIKEY:BWKILASWCLJPBO-LJQANCHMSA-N C 20H 42NO 7P 439.3 19.65 4-Hydroxystachydrine_RT3 0.773 1 0.92 0.02 FALSE HMDB:HMDB29230 C 7H 13NO 3 159.1 32.5 Ser Trp Trp_RT5 0.773 0.9 0.97 0.61 FALSE INCHIKEY:TYIHBQYLIPJSIV-NYVOZVTQSA-N C 25H 27N 5O 5 477.2 19.18 Sulfamisterin_RT2 0.773 0.87 0.98 0.9 FALSE INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 18.53 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol_RT3 0.773 0.99 0.92 0.84 FALSE HMDB:HMDB35193 C 15H 16N 2O 2 256.1 15.65 Trp Trp Lys 0.773 0.9 0.97 0.3 FALSE INCHIKEY:XXJDYWYVZBHELV-TUSQITKMSA-N C 28H 34N 6O 4 518.3 19.71 1-[(4-Methylphenyl)sulfonyl]-4-(3-nitro-2-pyridinyl)piperazine 0.773 0.87 0.98 0.51 FALSE CASNO:940247-09-6 C 16H 18N 4O 4S 362.1 25.35 Phe Trp Val_RT1 0.773 0.89 0.97 0.2 FALSE INCHIKEY:BTAIJUBAGLVFKQ-BVSLBCMMSA-N C 25H 30N 4O 4 450.2 20.41 Ala Pro Phe_RT2 0.773 1 0.92 0.34 FALSE INCHIKEY:GMGWOTQMUKYZIE-UBHSHLNASA-N C 17H 23N 3O 4 333.2 15.65 Ptilosteroid B_RT3 0.772 0.99 0.92 0.9 FALSE INCHIKEY:PALXRPIPFWOBFC-QCNKIUQCSA-N C 21H 34O 7S 430.2 19.1 CB-25 0.772 0.98 0.93 0 FALSE CASNO:869376-63-6 C 25H 41NO 3 403.3 28.96 APC 0.772 0.98 0.92 0.36 FALSE HMDB:HMDB60661 C 33H 38N 4O 8 618.3 18.56 His Lys Lys_RT2 0.772 0.85 0.99 0.02 FALSE INCHIKEY:UMBKDWGQESDCTO-KKUMJFAQSA-N C 18H 33N 7O 4 411.3 17.43 Detigloylswietenine, 2-Hydroxy, 8,30-epoxide, 3-acetate 0.772 0.86 0.99 0.41 FALSE CASNO:1212444-45-5 C 29H 36O 11 560.2 14.41 3.beta.,5.beta.-Tetrahydrocortisone 3,21-diacetate_RT1 0.772 1 0.92 0.87 FALSE CASNO:4003-93-4 C 25H 36O 7 448.2 16.78 Sulfamisterin_RT6 0.772 0.87 0.98 0.72 FALSE INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 35.52 Methylgallic acid-O-sulphate_RT1 0.772 0.99 0.92 0.55 FALSE HMDB:HMDB60005 C 8H 8O 8S 264 3.86 Charine 0.772 0.88 0.97 0.59 FALSE HMDB:HMDB39877 C 9H 14N 4O 6 274.1 2.6 ent-8,11-diepi-8-F2c-IsoP_RT1 0.771 0.97 0.93 0.94 FALSE INCHIKEY:MZYZWZXTHYCVHQ-YNNPMVKQSA-N C 20H 34O 5 354.2 17.74 2-Chloro-6-(trifluoromethoxy)benzo[d]thiazole 0.771 0.91 0.96 0.3 FALSE CASNO:133840-96-7 C 8H 3ClF 3NOS 253 3.2 Lys Val Val Ala Gly_RT5 0.771 0.89 0.97 1 FALSE INCHIKEY:GPRAOUSSTYYOMX-OTRWWLKZSA-N C 21H 40N 6O 6 472.3 18.33 Levoglucosan_RT2 0.771 1 0.9 0.68 0.99 FALSE CASNO:498-07-7 C 6H 10O 5 162.1 12.07 Cytidine, 5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2',3'-diacetate 0.771 0.88 0.97 0.76 FALSE CASNO:162204-20-8 C 19H 26FN 3O 8 443.2 12.94 Cluster of Lucidenic acid C_RT1 0.771 0.88 0.98 0.49 FALSE HMDB:HMDB37609 C 27H 40O 7 476.3 16.98 Lucidenic acid C_RT1 0.771 0.88 0.98 0.49 FALSE HMDB:HMDB37609 C 27H 40O 7 476.3 16.98 Emetamine_RT1 0.702 0.61 0.9 0.71 FALSE CASNO:483-19-2 C 29H 36N 2O 4 476.3 17.24 .beta.-Alanine, N-[2-(3-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]-, ethyl ester_RT1 0.771 0.89 0.97 0.79 FALSE CASNO:1394854-51-3 C 24H 27N 5O 2 417.2 17.73 KHIVORIN_RT3 0.771 0.96 0.93 0.79 FALSE CASNO:2524-38-1 C 32H 42O 10 586.3 16.06 Cucurbitacin H_RT3 0.771 0.83 1 0.72 FALSE INCHIKEY:ABNDMUIXCBUBLO-REQJDAJISA-N C 30H 46O 8 534.3 24.05 7-Methylguanosine 0.771 0.89 0.97 0.84 FALSE HMDB:HMDB01107 C 11H 16N 5O 5 298.1 12.91 Methyl {[(4-methoxyphenyl)sulfonyl]amino}acetate 0.771 1 0.91 0.59 FALSE CASNO:85622-73-7 C 10H 13NO 5S 259.1 16.31 Ala Trp Trp_RT5 0.771 0.9 0.96 0.85 FALSE INCHIKEY:CKIBTNMWVMKAHB-RWGOJESNSA-N C 25H 27N 5O 4 461.2 23.71 Apixaban 0.771 0.89 0.97 0.51 FALSE CASNO:503612-47-3 C 25H 25N 5O 4 459.2 21.66 Thr Arg Ser_RT2 0.771 0.93 0.95 0.49 FALSE INCHIKEY:CEXFELBFVHLYDZ-XGEHTFHBSA-N C 13H 26N 6O 6 362.2 35.7 Chenodeoxycholic acid sulfate_RT3 0.77 1 0.91 0.96 FALSE INCHIKEY:DPVCTIYTPXYDMQ-BSWAIDMHSA-N C 24H 40O 7S 472.2 18.15 Thr Arg Met 0.77 0.85 0.99 0.73 FALSE INCHIKEY:XVNZSJIKGJLQLH-RCWTZXSCSA-N C 15H 30N 6O 5S 406.2 21.57 Lys Cys His_RT2 0.77 0.85 0.99 0.99 FALSE INCHIKEY:QQYRCUXKLDGCQN-SRVKXCTJSA-N C 15H 26N 6O 4S 386.2 19.37 Lucidenic acid H_RT2 0.77 0.88 0.97 0.85 FALSE HMDB:HMDB35908 C 27H 40O 7 476.3 18.25 Pro Glu Leu 0.77 0.98 0.92 0.87 FALSE INCHIKEY:NXEYSLRNNPWCRN-SRVKXCTJSA-N C 16H 27N 3O 6 357.2 13.76 Gln Ser Leu 0.77 0.98 0.92 0.78 FALSE INCHIKEY:LPIKVBWNNVFHCQ-GUBZILKMSA-N C 14H 26N 4O 6 346.2 12.76 Cucurbitacin H_RT1 0.77 0.84 0.99 0.77 FALSE INCHIKEY:ABNDMUIXCBUBLO-REQJDAJISA-N C 30H 46O 8 534.3 20.6 Ursodeoxycholic acid 3-sulfate_RT6 0.77 1 0.91 0.63 FALSE HMDB:HMDB02642 C 24H 40O 7S 472.2 25.58 N-.alpha.-(tert-Butoxycarbonyl)-L-valine 0.77 0.99 0.91 0.87 FALSE CASNO:13734-41-3 C 10H 19NO 4 217.1 15.59 Undecanoylcarnitine_RT1 0.77 0.98 0.92 0.87 FALSE HMDB:HMDB13321 C 18H 35NO 4 329.3 16.67 Ala Arg Glu Arg_RT3 0.77 0.95 0.93 0.83 FALSE INCHIKEY:VMNLECBHADQXHH-CYDGBPFRSA-N C 20H 38N 10O 7 530.3 17.18 Ascorbyl stearate_RT5 0.77 0.99 0.91 0.44 FALSE INCHIKEY:LITUBCVUXPBCGA-UHFFFAOYSA-N C 24H 42O 7 442.3 25.06 N-palmitoyl glutamic acid_RT3 0.77 0.98 0.92 0.3 FALSE INCHIKEY:KMAOMYOPEIRFLB-SFHVURJKSA-N C 21H 39NO 5 385.3 25.22 Histidinyl-Hydroxyproline_RT2 0.77 0.87 0.97 0.54 FALSE HMDB:HMDB28886 C 11H 16N 4O 4 268.1 10.45 Asn Met His_RT1 0.77 0.85 0.98 0.3 FALSE INCHIKEY:VOKWBBBXJONREA-DCAQKATOSA-N C 15H 24N 6O 5S 400.2 17.2 Caffeoylferuloylspermidine_RT4 0.769 0.99 0.91 0.78 FALSE HMDB:HMDB33470 C 26H 33N 3O 6 483.2 17.89 Daphniphylline 0.769 0.89 0.96 0.32 FALSE HMDB:HMDB30291 C 32H 49NO 5 527.4 22.81 Met His Lys_RT3 0.769 0.85 0.98 0.86 FALSE INCHIKEY:DYTWOWJWJCBFLE-IHRRRGAJSA-N C 17H 30N 6O 4S 414.2 23.48 3-[(Pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide_RT2 0.769 0.84 0.99 0.91 FALSE CASNO:1015844-93-5 C 10H 11N 5O 217.1 13.14 20-acetoxy-clavulone III_RT1 0.769 0.83 0.99 0.95 FALSE INCHIKEY:LHIPZWGSDUHLAW-KAJQFPCGSA-N C 27H 36O 9 504.2 16.99 (5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate_RT1 0.769 0.97 0.92 0.76 FALSE HMDB:HMDB12481 C 20H 32O 5 352.2 18.16 Cucurbitacin S 0.769 0.83 0.99 0.82 FALSE INCHIKEY:MBYLRWSUZLFUTO-PQNVQGKDSA-N C 30H 42O 6 498.3 20.89 T2 Toxin 0.769 0.82 1 0.07 FALSE HMDB:HMDB36600 C 24H 34O 9 466.2 19.14 Cys His Lys_RT4 0.769 0.85 0.98 0.79 FALSE INCHIKEY:HAYVLBZZBDCKRA-SRVKXCTJSA-N C 15H 26N 6O 4S 386.2 35.66 Hydroxyprolyl-Valine_RT2 0.769 1 0.91 0.32 FALSE HMDB:HMDB28876 C 10H 18N 2O 4 230.1 14.06 Pro Lys Lys Val Gly_RT1 0.769 0.87 0.97 0.53 FALSE INCHIKEY:UNJGQXJZOSVNKV-JPLJXNOCSA-N C 24H 45N 7O 6 527.3 17.06 Glu Thr Leu Leu Ser_RT2 0.769 0.82 0.99 0.27 FALSE INCHIKEY:NVMZBTZENHVDBA-KHNHKFQDSA-N C 24H 43N 5O 10 561.3 23.07 Ser Trp Trp_RT1 0.769 0.89 0.96 0.68 FALSE INCHIKEY:TYIHBQYLIPJSIV-NYVOZVTQSA-N C 25H 27N 5O 5 477.2 15.9 IC202B_RT2 0.769 0.82 1 0.45 FALSE INCHIKEY:BHNYEXHOBOECJW-UHFFFAOYSA-N C 23H 44N 6O 8 532.3 25.65 Cys Ala Arg Ile Thr_RT2 0.768 0.82 1 0.66 FALSE INCHIKEY:DPDBDTPIMDZBRM-SNEOULSLSA-N C 22H 42N 8O 7S 562.3 17.84 Alnuside A 0.768 0.82 0.99 0.41 FALSE CASNO:93915-38-9 C 24H 30O 9 462.2 16.14 2-Chloro-4-methyl-1,3-thiazole-5-sulfonamide_RT2 0.768 0.82 1 0.74 FALSE CASNO:348086-67-9 C 4H 5ClN 2O 2S 2 211.9 35.39 Met Leu Arg Ala Ala 0.768 0.87 0.97 0.48 FALSE INCHIKEY:RBQAKUCWJDAXCL-WOYTXXSLSA-N C 23H 44N 8O 6S 560.3 19.73 Teucryeminone_RT3 0.768 0.82 0.99 0.2 FALSE CASNO:172139-31-0 C 24H 28O 9 460.2 17.97 Hovenine A 0.768 0.92 0.94 0.91 FALSE HMDB:HMDB30200 C 27H 42N 4O 4 486.3 19.21 N-(2-Hydroxyethyl)-11(12)-epoxy-5Z,8Z,14Z-eicosatrienamide_RT2 0.768 0.97 0.92 0.79 FALSE INCHIKEY:TYRRSRADDAROSO-ABRALVTRSA-N C 22H 37NO 3 363.3 24.06 Methymycin_RT2 0.768 1 0.9 0.98 FALSE INCHIKEY:HUKYPYXOBINMND-HYUJHOPRSA-N C 25H 43NO 7 469.3 16.89 SR 49498_RT2 0.768 0.9 0.96 0.84 FALSE HMDB:HMDB13845 C 25H 30N 6O 2 446.2 14.58 CAY10570 0.768 0.86 0.97 0.58 FALSE CASNO:875014-22-5 C 25H 32N 2OS 408.2 16.53 Ala His Gly Val Asp 0.768 0.92 0.94 0.81 FALSE INCHIKEY:QJYMCISPENJZOT-SDPXSBNPSA-N C 20H 31N 7O 8 497.2 11.11 Randilongin 0.768 0.89 0.96 0 FALSE HMDB:HMDB39232 C 41H 72O 3 612.5 29.57 Galactosylglycerol 0.768 0.99 0.91 0.49 FALSE HMDB:HMDB06790 C 9H 18O 8 254.1 3.77 2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol-N-biotinoyl-1,5-diampentane_RT1 0.768 0.93 0.94 0.41 FALSE INCHIKEY:MCIRXDNUQSPCHF-VJBIEYCASA-N C 27H 44N 4O 5S 536.3 18.6 2-Hydroxymyristoylcarnitine_RT1 0.768 0.97 0.92 0.2 FALSE HMDB:HMDB13166 C 21H 41NO 5 387.3 16.09 1-[(5-Amino-5-carboxypentyl)amino]-1-deoxyfructose 0.767 0.99 0.91 0.92 FALSE HMDB:HMDB34879 C 12H 24N 2O 7 308.2 1.92 Gly Ser His 0.767 0.88 0.96 0.85 FALSE INCHIKEY:MKIAPEZXQDILRR-YUMQZZPRSA-N C 11H 17N 5O 5 299.1 2.29 Epinephrine sulfate 0.767 1 0.9 0.83 FALSE HMDB:HMDB01876 C 9H 13NO 6S 263 11.99 Ketogluconic acid methyl ester_RT2 0.767 0.99 0.9 0.67 FALSE CASNO:21063-40-1 C 7H 12O 7 208.1 3.86 FR901465 0.767 1 0.9 0.62 FALSE INCHIKEY:DQTXAXNYLWRTPB-NTVXLVODSA-N C 27H 41NO 9 523.3 16.01 N-oleoyl threonine 0.767 0.97 0.91 0.61 FALSE INCHIKEY:NEMXEZCVUJCXDQ-PCXBEVNGSA-N C 22H 41NO 4 383.3 21.73 Arbekacin 0.767 0.89 0.96 0.51 FALSE HMDB:HMDB15642 C 22H 44N 6O 10 552.3 13.24 Melleolide G_RT3 0.767 0.82 0.99 0.57 FALSE HMDB:HMDB38793 C 24H 32O 7 432.2 23.44 LysoPE(22:5(4Z,7Z,10Z,13Z,16Z)/0:0) 0.767 0.92 0.94 0.47 FALSE HMDB:HMDB11524 C 27H 46NO 7P 527.3 14.56 N6-2-(4-Aminophenyl)ethyladenosine_RT1 0.767 0.88 0.96 0.76 FALSE CASNO:89705-21-5 C 18H 22N 6O 4 386.2 13.92 Methylgallic acid-O-sulphate_RT2 0.767 0.96 0.92 0.58 FALSE HMDB:HMDB60005 C 8H 8O 8S 264 3.5 Met Thr Asn Leu Gly 0.767 0.82 0.99 0.89 FALSE INCHIKEY:PWNAQFICVVWCRA-RVFOSREFSA-N C 21H 38N 6O 8S 534.2 16.43 eurysterol B sulfonic acid_RT3 0.767 1 0.9 0.31 FALSE INCHIKEY:QPVBWEUWNJWRLD-XPVUCKRVSA-N C 27H 44O 7S 512.3 22.14 Urothion 0.766 0.98 0.91 0.93 FALSE HMDB:HMDB02377 C 11H 11N 5O 3S 2 325 12.34 meta-O-Dealkylated flecainide_RT4 0.766 0.81 0.99 0.96 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 16.03 3-Amino-2-hydroxy-5-sulfobenzoic acid 0.766 0.89 0.95 0.53 FALSE CASNO:6201-86-1 C 7H 7NO 6S 233 20.71 Kurilensoside E_RT2 0.766 0.98 0.91 0.67 FALSE INCHIKEY:QBIRGSQUIWXGOQ-HABUKRPKSA-N C 33H 58O 10 614.4 20.65 2-Amino-1,7,9-trimethylimidazo[4,5-g]quinoxaline 0.766 0.84 0.98 0.93 FALSE HMDB:HMDB40300 C 12H 13N 5 227.1 14.77 Ponasteroside A_RT2 0.766 0.98 0.91 0.59 FALSE HMDB:HMDB34091 C 33H 54O 11 626.4 18.73 Lys Lys Arg 0.766 0.86 0.97 0.87 FALSE INCHIKEY:ZJWIXBZTAAJERF-IHRRRGAJSA-N C 18H 38N 8O 4 430.3 23.92 Cinncassiol C 0.766 0.82 0.99 0.03 FALSE HMDB:HMDB35166 C 20H 28O 7 380.2 29.71 Dichotosinin_RT2 0.766 0.82 0.99 0.54 FALSE INCHIKEY:UQVHQQQKJXHPAP-ZHHHSVGMSA-N C 24H 30O 10 478.2 16.81 Lys Lys Phe 0.766 0.91 0.94 0.67 FALSE INCHIKEY:ATNKHRAIZCMCCN-BZSNNMDCSA-N C 21H 35N 5O 4 421.3 14.88 N-Sulfo-D-glucosamine_RT3 0.766 0.99 0.9 0.9 FALSE HMDB:HMDB01481 C 6H 13NO 8S 259 4.64 7-Sulfocholic acid_RT6 0.766 1 0.9 0.2 FALSE HMDB:HMDB02421 C 24H 40O 8S 488.2 21.7 Ganoderic acid R 0.766 0.82 0.99 0.73 FALSE HMDB:HMDB35621 C 34H 50O 6 554.4 16.29 His Thr Gly 0.766 0.9 0.95 0.05 FALSE INCHIKEY:MDOBWSFNSNPENN-PMVVWTBXSA-N C 12H 19N 5O 5 313.1 2.38 Thr Leu Thr Gly Lys 0.766 0.81 0.99 0.94 FALSE INCHIKEY:ZBPVTZPAZWWXBM-KHOXHDFTSA-N C 22H 42N 6O 8 518.3 21.18 Arachidonoyl-1-thioglycerol 0.765 0.86 0.97 0.32 FALSE CASNO:1175838-91-1 C 23H 38O 3S 394.3 19.16 Propylene glycol alginate 0.765 0.93 0.93 0.91 FALSE HMDB:HMDB39860 C 17H 28O 13 440.2 13.17 1-(Chloroacetyl)-4-(4-fluorophenyl)piperazine 0.765 0.83 0.98 0.69 FALSE CASNO:330601-48-4 C 12H 14ClFN 2O 256.1 3 Lys Ser Thr Leu Thr 0.765 0.83 0.98 0.31 FALSE INCHIKEY:XRQYEIXZHIATBX-RHEFHGCGSA-N C 23H 44N 6O 9 548.3 17.53 9-Methyluric acid_RT2 0.765 0.95 0.92 0.06 FALSE HMDB:HMDB01973 C 6H 6N 4O 3 182 8.32 N.epsilon.-Biotinyl-L-lysine amide 0.765 0.87 0.96 0.01 FALSE CASNO:61125-53-9 C 16H 29N 5O 3S 371.2 29.28 (Z,Z)-2-Methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol 0.765 0.98 0.91 0.01 FALSE HMDB:HMDB38908 C 22H 32O 2 328.2 27.29 2-Chloro-4-methyl-1,3-thiazole-5-sulfonamide_RT1 0.765 0.82 0.99 0.21 FALSE CASNO:348086-67-9 C 4H 5ClN 2O 2S 2 211.9 20.91 Ala Phe Thr_RT2 0.765 0.97 0.91 0.93 FALSE INCHIKEY:CYBJZLQSUJEMAS-LFSVMHDDSA-N C 16H 23N 3O 5 337.2 14.82 Melleolide G_RT5 0.765 0.81 0.99 0.27 FALSE HMDB:HMDB38793 C 24H 32O 7 432.2 25.73 His Asp Trp 0.765 0.99 0.9 0.93 FALSE INCHIKEY:FAQYEASGXHQQAA-XIRDDKMYSA-N C 21H 24N 6O 6 456.2 14.42 Palmitoleoyl 3-carbacyclic Phosphatidic Acid 0.765 0.91 0.94 0.11 FALSE CASNO:910228-13-6 C 20H 37O 5P 388.2 12.93 3-Sulfodeoxycholic acid_RT9 0.765 1 0.9 0.85 FALSE INCHIKEY:ARGCPGOJOKCMSW-PRIGKXSZSA-N C 24H 40O 7S 472.2 36.54 Goshonoside F4 0.765 0.98 0.9 0.38 FALSE HMDB:HMDB38377 C 32H 54O 12 630.4 17.51 Asp Arg Lys Lys 0.765 0.79 1 0.61 FALSE INCHIKEY:HLBKDDVBWMKOBL-VGWMRTNUSA-N C 22H 43N 9O 7 545.3 20.93 Ala Leu Val Lys Ala_RT6 0.764 0.87 0.96 0.96 FALSE INCHIKEY:LHNBHKLBSRHMBG-ATIWLJMLSA-N C 23H 44N 6O 6 500.3 17.05 Asn Leu Pro Ala Lys 0.764 0.87 0.96 0.86 FALSE INCHIKEY:FTKYYKMEQTUHPF-ATIWLJMLSA-N C 24H 43N 7O 7 541.3 17.19 Val Pro Glu Pro Lys_RT1 0.764 0.89 0.95 0.34 FALSE INCHIKEY:PLFRNXKNFQVOOH-JLCRNFDHSA-N C 26H 44N 6O 8 568.3 16.96 Lys Gly Ala Cys Lys_RT2 0.764 0.87 0.96 0.96 FALSE INCHIKEY:DSELCAPSVWTZFS-AJNGGQMLSA-N C 20H 39N 7O 6S 505.3 17.25 IC202C_RT4 0.764 0.81 0.99 0.79 FALSE INCHIKEY:RPHCJSPQKSVBSH-UHFFFAOYSA-N C 23H 44N 6O 7 516.3 19.75 Neomethymycin_RT1 0.764 0.99 0.89 0.83 FALSE INCHIKEY:UEIVQYHYALXCBD-OTUJEKPESA-N C 25H 43NO 7 469.3 16.31 N-Methylparoxetine 0.764 0.97 0.91 0.53 FALSE CASNO:110429-36-2 C 20H 22FNO 3 343.2 2.39 Avenic acid B_RT2 0.764 0.99 0.9 0.43 FALSE HMDB:HMDB38751 C 8H 15NO 6 221.1 9.24 (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-27-oyl taurine 0.764 1 0.89 0.68 FALSE INCHIKEY:JPTLXYYSWLLUOV-NZSCTMKGSA-N C 29H 51NO 6S 541.3 16.4 Pro Trp Tyr_RT1 0.763 0.82 0.98 0.14 FALSE INCHIKEY:DIDLUFMLRUJLFB-FKBYEOEOSA-N C 25H 28N 4O 5 464.2 12.19 Teucryeminone_RT7 0.763 0.82 0.98 0.63 FALSE CASNO:172139-31-0 C 24H 28O 9 460.2 22.61 Pro Arg Gly_RT2 0.763 0.79 0.99 0.81 FALSE INCHIKEY:BNBBNGZZKQUWCD-IUCAKERBSA-N C 13H 24N 6O 4 328.2 19.44 Syringaresinol_RT2 0.763 0.82 0.98 0.42 FALSE CASNO:21453-69-0 C 22H 26O 8 418.2 23.29 Thr Glu Lys Asp Glu 0.763 0.87 0.95 0.33 FALSE INCHIKEY:GYJDRXQBVVKSHN-PGJJJXGXSA-N C 24H 40N 6O 13 620.3 14.48 Tributyl phosphorotrithioate 0.763 0.91 0.93 0.87 FALSE CASNO:78-48-8 C 12H 27OPS 3 314.1 12.23 Undecanoylcarnitine_RT4 0.763 0.98 0.9 0.87 FALSE HMDB:HMDB13321 C 18H 35NO 4 329.3 23.92 Glu Lys Arg Lys_RT2 0.763 0.8 0.99 0.97 FALSE INCHIKEY:RCUNKYCGQHMPNU-QAETUUGQSA-N C 23H 45N 9O 7 559.3 22.07 Ser Arg Ala Val Cys 0.763 0.86 0.96 0.61 FALSE INCHIKEY:FXFHGGHXCKTZGT-PEDHHIEDSA-N C 20H 38N 8O 7S 534.3 20.93 Lys Tyr Met 0.763 0.99 0.89 0.9 FALSE INCHIKEY:NQOQDINRVQCAKD-ULQDDVLXSA-N C 20H 32N 4O 5S 440.2 14.22 Met Asn His_RT3 0.763 0.85 0.96 0.91 FALSE INCHIKEY:BQVJARUIXRXDKN-DCAQKATOSA-N C 15H 24N 6O 5S 400.2 22.01 [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl]-3,8-diacetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate_RT1 0.763 0.96 0.91 0.5 FALSE CASNO:1212433-79-8 C 33H 46O 13 650.3 14.31 S-Furanopetasitin_RT1 0.763 0.94 0.92 0.27 FALSE HMDB:HMDB36131 C 24H 32O 5S 432.2 20.06 PC(O-2:0/O-1:0) 0.763 0.85 0.96 0.8 FALSE INCHIKEY:PCZQIVIHHPZDRR-LLVKDONJSA-N C 11H 26NO 6P 299.1 13.21 Gln Lys Lys Leu Ala 0.763 0.91 0.93 0.6 FALSE INCHIKEY:GVZOWGSZIKHZLM-HVTWWXFQSA-N C 26H 50N 8O 7 586.4 13.59 Arg Glu His_RT1 0.763 0.86 0.96 0.96 FALSE INCHIKEY:QAXCZGMLVICQKS-SRVKXCTJSA-N C 17H 28N 8O 6 440.2 12.77 Ala Val Asp 0.763 1 0.89 0.92 FALSE INCHIKEY:BVLPIIBTWIYOML-ZKWXMUAHSA-N C 12H 21N 3O 6 303.1 13.03 Gln Met Met 0.762 0.99 0.89 0.26 FALSE INCHIKEY:YGNPTRVNRUKVLA-DCAQKATOSA-N C 15H 28N 4O 5S 2 408.2 10.75 Tri-Boc-hydrazinoacetic acid 0.762 0.98 0.9 0.85 FALSE CASNO:261380-41-0 C 17H 30N 2O 8 390.2 11.71 Cluster of HoPhe-Nap-OH 0.762 0.68 0.75 0.43 FALSE INCHIKEY:SXFHEGQLVCWCPD-DEOSSOPVSA-N C 28H 24N 2O 6 484.2 2.33 HoPhe-Nap-OH 0.762 0.68 0.75 0.43 FALSE INCHIKEY:SXFHEGQLVCWCPD-DEOSSOPVSA-N C 28H 24N 2O 6 484.2 2.33 Nap-HoPhe-OH 0.762 0.68 0.75 0.99 FALSE INCHIKEY:LIMSZZZWIWUYPF-DEOSSOPVSA-N C 28H 24N 2O 6 484.2 2.34 N1-(2,4-Dinitrophenyl)ethane-1,2-diamine_RT1 0.722 0.85 0.84 0.99 FALSE CASNO:28767-75-1 C 8H 10N 4O 4 226.1 2.33 Ethiin_RT1 0.718 1 0.76 0.43 FALSE HMDB:HMDB37057 C 5H 11NO 3S 165 2.32 Glu Thr Cys_RT2 0.762 0.98 0.9 0.89 FALSE INCHIKEY:LWYUQLZOIORFFJ-XKBZYTNZSA-N C 12H 21N 3O 7S 351.1 12.71 meta-O-Dealkylated flecainide_RT2 0.762 0.82 0.98 0.9 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 15.38 Glycochenodeoxycholate-3-sulfate_RT2 0.762 1 0.89 0.94 FALSE HMDB:HMDB02497 C 26H 43NO 8S 529.3 18.03 N-palmitoyl threonine 0.762 0.97 0.9 0.84 FALSE INCHIKEY:JOIXCEREMHWULC-MJGOQNOKSA-N C 20H 39NO 4 357.3 21.23 11R-HOME(12E)_RT2 0.762 0.98 0.89 0.5 FALSE INCHIKEY:ONAMALXVRDKFRJ-WKOYGUFESA-N C 18H 34O 3 298.3 25.28 Lyciumoside VIII 0.762 0.84 0.97 0.32 FALSE HMDB:HMDB33210 C 32H 54O 13 646.4 16.08 Glu Lys Arg Lys_RT1 0.762 0.8 0.99 0.74 FALSE INCHIKEY:RCUNKYCGQHMPNU-QAETUUGQSA-N C 23H 45N 9O 7 559.3 21.62 3,7,12-Trioxochola-1,5-dien-24-oic Acid_RT1 0.762 0.81 0.98 0.91 FALSE INCHIKEY:YOXRGYRGBIKDNJ-UJRQNWHJSA-N C 24H 30O 5 398.2 20.92 PG(6:0/6:0) 0.761 0.9 0.94 0.78 FALSE INCHIKEY:CNAHGDCINXNHER-JKSUJKDBSA-N C 18H 35O 10P 442.2 10.48 Ser Lys Cys Pro Leu_RT1 0.761 0.87 0.95 0.55 FALSE INCHIKEY:DXAUYHUTUMDMGS-ATIWLJMLSA-N C 23H 42N 6O 7S 546.3 22.04 Asparaginyl-Asparagine 0.761 0.84 0.96 0.33 FALSE HMDB:HMDB28726 C 8H 14N 4O 5 246.1 2.38 Clitocine 0.761 0.89 0.94 0.52 FALSE HMDB:HMDB33718 C 9H 13N 5O 6 287.1 2.31 Glu Ser Thr Lys_RT3 0.761 0.78 1 0.95 FALSE INCHIKEY:OXTXMPJGBREOHZ-FGPLHTHASA-N C 18H 33N 5O 9 463.2 20.13 Lys Thr Glu Lys_RT1 0.761 0.81 0.98 0.61 FALSE INCHIKEY:VMFYCRHDGOAPCI-MDLJMBGESA-N C 21H 40N 6O 8 504.3 14.03 Val His_RT2 0.761 1 0.88 0.95 FALSE INCHIKEY:BNQVUHQWZGTIBX-IUCAKERBSA-N C 11H 18N 4O 3 254.1 11.56 meta-O-Dealkylated flecainide_RT5 0.761 0.82 0.97 0.93 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 16.6 Gly Gly Asn Glu Glu 0.761 0.93 0.92 0.71 FALSE INCHIKEY:IIQAJFYYHWCNLT-GUBZILKMSA-N C 18H 28N 6O 11 504.2 3.13 N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)benzamide_RT2 0.761 0.81 0.98 0.27 FALSE CASNO:312927-44-9 C 17H 15N 3OS 309.1 3.16 Sulfometuron methyl 0.76 0.87 0.95 0.11 FALSE CASNO:74222-97-2 C 15H 16N 4O 5S 364.1 20.02 Sulfolithocholic acid 0.76 0.99 0.88 0.32 FALSE HMDB:HMDB00907 C 24H 40O 6S 456.3 21.07 3alpha,7alpha-Dihydroxy-5beta-cholan-24-al_RT1 0.76 0.82 0.97 0.35 FALSE INCHIKEY:MVDXXAZAAXGQPZ-CBHFXPLJSA-N C 24H 40O 3 376.3 29.34 10-Deacetylbaccatin III 0.76 0.84 0.96 0.05 FALSE CASNO:32981-86-5 C 29H 36O 10 544.2 17.88 (3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid_RT1 0.76 0.97 0.9 0.59 FALSE INCHIKEY:BWWWIHHYPYDOJQ-VXRFQTOZSA-N C 32H 51NO 12 641.3 15.24 3,4-Ethylenedioxymethcathinone 0.76 1 0.88 0.78 FALSE CASNO:802041-86-7 C 12H 15NO 3 221.1 15.46 Asn Asn Ala_RT2 0.76 0.88 0.94 0.87 FALSE INCHIKEY:ZZXMOQIUIJJOKZ-ZLUOBGJFSA-N C 11H 19N 5O 6 317.1 2.56 Apuleirin_RT2 0.76 0.83 0.97 0.58 FALSE INCHIKEY:PUQUTQSJJJMRPS-UHFFFAOYSA-N C 20H 20O 9 404.1 12.71 N-Sulfo-D-glucosamine_RT2 0.76 0.99 0.89 0.96 FALSE HMDB:HMDB01481 C 6H 13NO 8S 259 3.41 Ala Ala Ala Arg Phe_RT2 0.76 0.77 0.99 0.47 FALSE INCHIKEY:BYSYHZRTYQEYDS-OIDVLUPKSA-N C 24H 38N 8O 6 534.3 21.66 2-Phenylaminoadenosine_RT1 0.76 0.88 0.94 0.71 FALSE CASNO:53296-10-9 C 16H 18N 6O 4 358.1 12.71 Asp Arg Gln Arg 0.759 0.99 0.88 0.3 FALSE INCHIKEY:ZPCHLCXBJYLDSS-CYDGBPFRSA-N C 21H 39N 11O 8 573.3 12.4 Cluster of Asp Arg 0.759 0.98 0.89 0.03 FALSE INCHIKEY:PSZNHSNIGMJYOZ-WDSKDSINSA-N C 10H 19N 5O 5 289.1 2.14 Asp Arg 0.759 0.98 0.89 0.03 FALSE INCHIKEY:PSZNHSNIGMJYOZ-WDSKDSINSA-N C 10H 19N 5O 5 289.1 2.14 GlcNAc.beta.-Sp 0.73 0.98 0.89 0.37 0.63 FALSE CASNO:142072-12-6 C 10H 18N 4O 6 290.1 2.14 13(14)-EpDPE 0.759 0.97 0.9 0.65 FALSE INCHIKEY:DCFKVKFLEPMEGT-UQZHZJRSSA-N C 22H 32O 3 344.2 23.74 Norfluoxetine glucuronide 0.759 0.86 0.95 0.92 FALSE HMDB:HMDB61170 C 22H 24F 3NO 8 487.1 17.09 Lys Ser Leu Ala Met_RT5 0.759 0.87 0.94 0.7 FALSE INCHIKEY:GKUJTEVHVWSUGD-ATIWLJMLSA-N C 23H 44N 6O 7S 548.3 20.63 (S)-a-Amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid N2-glucoside 0.759 0.9 0.93 0.68 FALSE HMDB:HMDB29404 C 12H 18N 2O 9 334.1 5.07 Okanin 0.759 0.99 0.88 0.83 FALSE INCHIKEY:GSBNFGRTUCCBTK-DAFODLJHSA-N C 15H 12O 6 288.1 16.81 Telbivudine 0.759 1 0.88 0.96 FALSE HMDB:HMDB15394 C 10H 14N 2O 5 242.1 11.33 Tyrosyl-Glycine 0.759 1 0.88 0.63 FALSE HMDB:HMDB29105 C 11H 14N 2O 4 238.1 13.49 Leu Cys His Asp_RT1 0.758 0.79 0.98 0.34 FALSE INCHIKEY:HWAJQWBWMNZEPQ-XUXIUFHCSA-N C 19H 30N 6O 7S 486.2 12.52 N-{[4-(Trifluoromethyl)phenyl]carbamothioyl}benzamide 0.758 0.84 0.96 0.33 FALSE CASNO:117174-71-7 C 15H 11F 3N 2OS 324.1 16.9 Ganoderic acid A_RT3 0.758 0.84 0.96 0.65 FALSE INCHIKEY:DYOKDAQBNHPJFD-YAKSBSPASA-N C 30H 44O 7 516.3 22.48 2-Chloro-N-[2-(trifluoromethyl)-1H-1,3-benzodiazol-5-yl]acetamide 0.758 0.83 0.96 0.71 FALSE CASNO:362594-28-3 C 10H 7ClF 3N 3O 277 4.55 Trp Lys Met_RT1 0.758 0.92 0.92 0.35 FALSE INCHIKEY:FXHOCONKLLUOCF-WDSOQIARSA-N C 22H 33N 5O 4S 463.2 13.95 2-Isopropyl citrate_RT4 0.758 0.99 0.88 0.86 FALSE HMDB:HMDB38083 C 9H 14O 7 234.1 11.82 4-O-Methylmelleolide_RT2 0.758 0.81 0.97 0.6 FALSE HMDB:HMDB37039 C 24H 30O 6 414.2 18.18 2-deoxy-ribonic acid_RT1 0.758 1 0.88 0.89 FALSE INCHIKEY:SJXSBTISVFRFLJ-UHFFFAOYSA-N C 5H 10O 5 150.1 2.58 desferrioxamine G 0.758 0.83 0.96 0.63 FALSE INCHIKEY:MIVGUYBAQIHKPJ-UHFFFAOYSA-N C 27H 50N 6O 10 618.4 16.04 Pantoprazole sulfide 0.758 0.98 0.88 0.39 FALSE CASNO:102625-64-9 C 16H 15F 2N 3O 3S 367.1 2.61 Leu Lys Gln Arg 0.758 0.78 0.98 0.45 FALSE INCHIKEY:KYLOCPTXFSQLMU-QAETUUGQSA-N C 23H 45N 9O 6 543.3 22.92 Asn Val His_RT2 0.758 0.88 0.93 0.51 FALSE INCHIKEY:XZFONYMRYTVLPL-NHCYSSNCSA-N C 15H 24N 6O 5 368.2 2.66 R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)-5,5-dimethyloxazolidin-2-one 0.758 0.77 0.99 0.16 FALSE INCHIKEY:ROQRBGPOJLWCGH-QZTJIDSGSA-N C 22H 33NO 4 375.2 19.7 Diphenhydramine N-glucuronide_RT2 0.757 0.75 1 0.27 FALSE HMDB:HMDB60897 C 23H 30NO 7 432.2 26.15 PC(15:1(9Z)/0:0) 0.757 1 0.87 0.61 FALSE INCHIKEY:SUCJIOBGMPMVBJ-MZMPXXGTSA-N C 23H 46NO 7P 479.3 22.5 His Ser Ser 0.757 0.89 0.93 0.89 FALSE INCHIKEY:VIJMRAIWYWRXSR-CIUDSAMLSA-N C 12H 19N 5O 6 329.1 2.46 AM1235 0.757 0.77 0.98 0.19 FALSE CASNO:335161-27-8 C 24H 21FN 2O 3 404.2 20.29 Thioxanthine monophosphate 0.757 0.83 0.95 0.96 FALSE HMDB:HMDB60876 C 5H 3N 4O 5PS 262 1.87 Scilliroside_RT5 0.757 0.96 0.89 0.5 FALSE INCHIKEY:QDGKTFOPMZQUSE-BLOQILHZSA-N C 32H 44O 11 604.3 16.83 Citbismine A 0.757 1 0.87 0.12 FALSE HMDB:HMDB41086 C 35H 32N 2O 10 640.2 3.68 PS(12:0/0:0) 0.757 0.89 0.92 0.51 FALSE INCHIKEY:OBMNLLRGDUINGE-CVEARBPZSA-N C 18H 36NO 9P 441.2 14.8 Homoharringtonine_RT1 0.757 0.81 0.96 0.42 FALSE CASNO:26833-87-4 C 29H 39NO 9 545.3 13.99 Methylthiomethyl 2-methylbutanethiolate_RT2 0.757 0.87 0.93 0.32 FALSE HMDB:HMDB31714 C 7H 14OS 2 178 35.64 Ser Leu Val Ser Asp_RT1 0.757 0.81 0.96 0.85 FALSE INCHIKEY:SDVAKLDWAOLSQA-YGJAXBLXSA-N C 21H 37N 5O 10 519.3 17.88 5-(Trifluoromethoxy)-1H-indole-2,3-dione_RT2 0.756 0.85 0.49 0.96 0.79 FALSE CASNO:169037-23-4 C 9H 4F 3NO 3 231 37.57 Tyr Arg Thr 0.756 0.91 0.91 0.82 FALSE INCHIKEY:SGFIXFAHVWJKTD-KJEVXHAQSA-N C 19H 30N 6O 6 438.2 11.85 3,5-Bis(methylsulfonyl)benzamide 0.756 0.99 0.87 0.9 FALSE CASNO:849924-85-2 C 9H 11NO 5S 2 277 17.15 His Asn_RT2 0.756 0.87 0.93 0.19 FALSE INCHIKEY:WSDOHRLQDGAOGU-BQBZGAKWSA-N C 10H 15N 5O 4 269.1 2.65 His-Trp-Lys_RT1 0.756 0.92 0.91 0.47 FALSE INCHIKEY:PDLQNLSEJXOQNQ-UHFFFAOYSA-N C 23H 31N 7O 4 469.2 14.36 Lucidenic acid B_RT2 0.756 0.87 0.93 0.82 FALSE HMDB:HMDB37610 C 27H 38O 7 474.3 17.46 2H-Tetrazole-2-carboxamide, 5-([1,1'-biphenyl]-4-ylmethyl)-N,N-dimethyl- 0.756 0.83 0.96 0.67 FALSE CASNO:1010096-65-7 C 17H 17N 5O 307.1 14.78 Frangulanine_RT2 0.756 0.93 0.9 0.49 FALSE HMDB:HMDB30199 C 28H 44N 4O 4 500.3 16.06 Gln Val His_RT1 0.756 0.88 0.93 0.25 FALSE INCHIKEY:QZQYITIKPAUDGN-GVXVVHGQSA-N C 16H 26N 6O 5 382.2 9.58 N-Methylcalystegine C1_RT2 0.756 0.98 0.88 0.83 FALSE HMDB:HMDB36394 C 8H 15NO 5 205.1 11.31 (4beta,5beta,6beta,14beta,15alpha,20S,22R)-5,6-Epoxy-4,14,15-trihydroxy-1-oxowitha-2,24-dienolide 0.756 0.82 0.96 0.69 FALSE HMDB:HMDB33199 C 28H 38O 7 486.3 20.67 Glu Glu His_RT1 0.756 0.91 0.91 0.91 FALSE INCHIKEY:APHGWLWMOXGZRL-DCAQKATOSA-N C 16H 23N 5O 8 413.2 2.67 ent-8-epi-8-J2-IsoP 0.756 0.98 0.88 0.69 FALSE INCHIKEY:HZNAHHXOHNFXDH-KVUCQPOXSA-N C 20H 30O 4 334.2 20.03 Met-Pro-Arg 0.756 0.87 0.93 0.48 FALSE INCHIKEY:PHKBGZKVOJCIMZ-UHFFFAOYSA-N C 16H 30N 6O 4S 402.2 31.85 Phe His Cys 0.756 0.94 0.9 0.91 FALSE INCHIKEY:HQCSLJFGZYOXHW-KKUMJFAQSA-N C 18H 23N 5O 4S 405.1 2.43 Miglitol_RT1 0.756 1 0.87 0.16 FALSE CASNO:72432-03-2 C 8H 17NO 5 207.1 12.47 4-[(4-Oxo-2-sulfanyl-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid 0.756 0.79 0.97 0.63 FALSE CASNO:103987-82-2 C 11H 7NO 3S 2 265 4.06 16:3 Cholesteryl ester 0.756 0.78 0.98 0.54 FALSE INCHIKEY:ATQPKTPQHMREPM-BLQSHPTDSA-N C 43H 70O 2 618.5 24.9 6-beta-Naltrexol 0.756 0.79 0.97 0.89 FALSE HMDB:HMDB60784 C 20H 25NO 4 343.2 17.11 Gly Cys His 0.755 0.99 0.87 0.74 FALSE INCHIKEY:YYQGVXNKAXUTJU-YUMQZZPRSA-N C 11H 17N 5O 4S 315.1 12.62 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol_RT2 0.755 0.84 0.95 0.14 FALSE HMDB:HMDB30828 C 23H 30O 7 418.2 24.92 Dimethenamid_RT1 0.755 0.75 0.99 0.56 FALSE CASNO:87674-68-8 C 12H 18ClNO 2S 275.1 2.52 1,2,10-Trihydroxydihydro-trans-linalyl oxide 7-O-beta-D-glucopyranoside 0.755 0.8 0.97 0.28 FALSE HMDB:HMDB33237 C 16H 30O 10 382.2 29.61 Trospium 0.755 0.81 0.96 0.32 FALSE HMDB:HMDB14354 C 25H 30NO 3 392.2 16.44 Pendulin 0.755 0.76 0.98 0.12 FALSE INCHIKEY:ASCBRLGHWVZBMG-UUXPKHDWSA-N C 24H 26O 12 506.1 19.12 5-Acetamidovalerate_RT2 0.755 1 0.86 1 FALSE HMDB:HMDB12175 C 7H 13NO 3 159.1 14.03 5-hydroxypropafenone 0.755 0.79 0.97 0.67 FALSE HMDB:HMDB60988 C 21H 27NO 4 357.2 16.96 5-(Trifluoromethoxy)-1H-indole-2,3-dione_RT1 0.754 0.85 0.45 0.98 0.9 FALSE CASNO:169037-23-4 C 9H 4F 3NO 3 231 20.7 Tyr Tyr Tyr 0.754 0.77 0.98 0.72 FALSE INCHIKEY:RMRFSFXLFWWAJZ-HJOGWXRNSA-N C 27H 29N 3O 7 507.2 14.98 Gly Glu Val Leu Ala_RT1 0.754 0.99 0.87 0.7 FALSE INCHIKEY:MHLPWYCBPFYMEU-WSMBLCCSSA-N C 21H 37N 5O 8 487.3 14.11 Synthalin_RT1 0.754 0.73 1 0.8 FALSE CASNO:111-23-9 C 12H 28N 6 256.2 21.23 Aspochalasin H 0.754 0.81 0.96 0.3 FALSE CASNO:472969-23-6 C 24H 35NO 5 417.3 19.4 Orotic acid 0.754 1 0.98 0.58 0.8 FALSE CASNO:65-86-1 C 5H 4N 2O 4 156 4.67 3'-Azido-3'-deoxy-5'- O-beta-D-glucopyranuronosylthymidine 0.754 0.92 0.9 0.53 FALSE HMDB:HMDB60752 C 16H 21N 5O 10 443.1 3.66 11,13,14-Trihydroxyhetisan-2-yl acetate_RT1 0.754 0.8 0.96 0.78 FALSE INCHIKEY:XGTNTUKODZZCGL-LKQJZJTQSA-N C 22H 29NO 5 387.2 17.42 Glu Leu Asp Asp 0.754 0.81 0.96 0.46 FALSE INCHIKEY:KORNZRCUPJKKAG-BJDJZHNGSA-N C 19H 30N 4O 11 490.2 22.3 Asp Lys Thr 0.754 0.97 0.88 0.89 FALSE INCHIKEY:DONWIPDSZZJHHK-HJGDQZAQSA-N C 14H 26N 4O 7 362.2 12.86 Prenyl apiosyl-(1->6)-glucoside 0.754 0.79 0.96 0.39 FALSE HMDB:HMDB31956 C 16H 28O 10 380.2 28.05 Glu Ser Leu Met Lys_RT2 0.754 0.99 0.87 0.88 FALSE INCHIKEY:OJXRZHVMAPZTLM-VMXHOPILSA-N C 25H 46N 6O 9S 606.3 14.13 D-2,3-Dihydroxypropanoic acid 0.754 0.98 0.87 0.73 FALSE HMDB:HMDB31818 C 3H 6O 4 106 2.85 L-3-Hydroxykynurenine 0.754 0.99 0.87 0.9 FALSE HMDB:HMDB11631 C 10H 12N 2O 4 224.1 12.13 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT2 0.754 0.8 0.96 0.91 FALSE INCHIKEY:HFACBAJBHOSYOZ-YXGZRXAKSA-N C 27H 28O 10 512.2 14.44 Val Gly Ile Ser Asp 0.754 0.78 0.97 0.32 FALSE INCHIKEY:RFBGIVBDRZSKKS-IKUJJKIKSA-N C 20H 35N 5O 9 489.2 15.57 2-(4-Fluorophenyl)-1,3-thiazole-4-carbaldehyde 0.753 0.88 0.92 0.5 FALSE CASNO:875858-80-3 C 10H 6FNOS 207 2.12 Purpuride 0.753 0.8 0.96 0.46 FALSE CASNO:41411-07-8 C 22H 33NO 5 391.2 18.95 Lys Val Val Ala Gly_RT4 0.753 0.86 0.93 0.64 FALSE INCHIKEY:GPRAOUSSTYYOMX-OTRWWLKZSA-N C 21H 40N 6O 6 472.3 17.78 Desacetycefapirin 0.753 0.82 0.95 0.48 FALSE HMDB:HMDB37269 C 15H 15N 3O 5S 2 381 2.61 His Glu Gly_RT3 0.753 0.87 0.92 0.07 FALSE INCHIKEY:AKEDPWJFQULLPE-IUCAKERBSA-N C 13H 19N 5O 6 341.1 4.11 meta-O-Dealkylated flecainide_RT6 0.753 0.81 0.95 0.91 FALSE HMDB:HMDB60831 C 15H 19F 3N 2O 3 332.1 16.82 Asp Ile Lys Glu Met_RT3 0.752 0.99 0.86 0.14 FALSE INCHIKEY:ZCMWVGDJVVKGLG-FULAYSDLSA-N C 26H 46N 6O 10S 634.3 17.88 Rosmaricine_RT2 0.752 0.79 0.96 0.86 FALSE HMDB:HMDB41446 C 20H 27NO 4 345.2 17.67 Ala Tyr Trp 0.752 0.81 0.95 0.37 FALSE INCHIKEY:DEAGTWNKODHUIY-MRFFXTKBSA-N C 23H 26N 4O 5 438.2 14.1 (2E)-3-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-2-propenal 0.752 0.94 0.89 0.14 FALSE CASNO:93957-50-7 C 20H 18FNO 307.1 14.29 Asacoumarin A_RT2 0.752 0.81 0.95 0.74 FALSE HMDB:HMDB33972 C 24H 30O 5 398.2 22.8 Ala Val Ala_RT1 0.752 1 0.86 0.78 FALSE INCHIKEY:SOTXLXCVCZAKFI-FXQIFTODSA-N C 11H 21N 3O 4 259.2 13.55 dolichyl diphosphate 0.751 0.87 0.92 0.56 FALSE INCHIKEY:MXGLYEVGJRXBTP-QOLULZROSA-N C 25H 46O 7P 2 520.3 11.53 Sulfamisterin_RT1 0.751 0.87 0.92 0.9 FALSE INCHIKEY:PGDNRSKECWNWIQ-ZFNKBKEPSA-M C 19H 36NNaO 8S 461.2 13.99 Heptenophos 0.751 0.77 0.97 0.72 FALSE CASNO:23560-59-0 C 9H 12ClO 4P 250 14.17 IC202C_RT3 0.751 0.86 0.92 0.92 FALSE INCHIKEY:RPHCJSPQKSVBSH-UHFFFAOYSA-N C 23H 44N 6O 7 516.3 16.64 Berteroin_RT2 0.751 0.92 0.89 0.08 FALSE HMDB:HMDB31577 C 7H 13NS 2 175 4.06 Arg Phe Val_RT1 0.751 0.89 0.91 0.15 FALSE INCHIKEY:SLQQPJBDBVPVQV-JYJNAYRXSA-N C 20H 32N 6O 4 420.2 16.92 Methyl 3-hydroxy-5-(trifluoromethyl)-2-thiophenecarboxylate 0.751 0.92 0.89 0.57 FALSE CASNO:157162-16-8 C 7H 5F 3O 3S 226 36.56 4,2'-Dihydroxy-4',6'-dimethoxychalcone 4-apiosyl-(1->2)-glucoside 0.751 0.78 0.96 0.6 FALSE INCHIKEY:OPOKVNGZZHTLNA-VMPITWQZSA-N C 28H 34O 14 594.2 3.86 Pilosanol C 0.75 0.8 0.95 0.83 FALSE INCHIKEY:UYBMYSLWGHMDRE-WXVAWEFUSA-N C 28H 30O 10 526.2 14.9 Glu Trp Phe_RT3 0.75 0.9 0.9 0.59 FALSE INCHIKEY:JLCYOCDGIUZMKQ-JBACZVJFSA-N C 25H 28N 4O 6 480.2 17.5 Ser Thr Arg_RT1 0.75 0.92 0.89 0.57 FALSE INCHIKEY:RXUOAOOZIWABBW-XGEHTFHBSA-N C 13H 26N 6O 6 362.2 20.9 TyrMe-Ile-OH 0.75 0.99 0.86 0.35 FALSE INCHIKEY:BAAIRLPFWGRTKY-XOBRGWDASA-N C 22H 26N 2O 7 430.2 16.25 L-2-(Hydroxymethyl)-1,2,3,4-butanetetrol_RT1 0.75 1 0.85 0.63 FALSE HMDB:HMDB33730 C 5H 12O 5 152.1 2.38 Asp Pro Ala 0.75 0.99 0.85 0.43 FALSE INCHIKEY:KPSHWSWFPUDEGF-FXQIFTODSA-N C 12H 19N 3O 6 301.1 14.81 Leu Lys Leu 0.75 0.97 0.86 0.79 FALSE INCHIKEY:BGZCJDGBBUUBHA-KKUMJFAQSA-N C 18H 36N 4O 4 372.3 13.86 Folinic acid 0.75 0.53 0.79 0.7 FALSE CASNO:58-05-9 C 20H 23N 7O 7 473.2 2.78 15-Deoxyoxalicine B_RT2 0.75 0.79 0.95 0.61 FALSE CASNO:509095-69-6 C 30H 33NO 6 503.2 15.85 Istradefylline 0.75 0.89 0.9 0.88 FALSE CASNO:155270-99-8 C 20H 24N 4O 4 384.2 19.87 Tolcapone 0.749 0.77 0.96 0.43 FALSE HMDB:HMDB14468 C 14H 11NO 5 273.1 14.8 Ptilosteroid C_RT4 0.749 0.98 0.86 0.98 FALSE INCHIKEY:KFOPOXHOEMKJHW-NCHXZLGNSA-N C 21H 34O 7S 430.2 19.72 N-Benzoylaminopurine_RT2 0.749 0.85 0.92 0.71 FALSE CASNO:4005-49-6 C 12H 9N 5O 239.1 13.93 Endoxifen sulfate 0.749 0.96 0.87 0.78 FALSE HMDB:HMDB61140 C 25H 27NO 5S 453.2 10.96 1-(5-Chloro-2-hydroxyphenyl)-3-(2-furyl)-1,3-propanedione 0.749 0.76 0.97 0.15 FALSE CASNO:7209-68-9 C 13H 9ClO 4 264 16.06 His-Pro-Lys 0.749 0.85 0.92 0.23 FALSE INCHIKEY:PGXZHYYGOPKYKM-UHFFFAOYSA-N C 17H 28N 6O 4 380.2 16.53 Niazirinin 0.749 0.76 0.97 0.48 FALSE HMDB:HMDB32808 C 16H 19NO 6 321.1 13.09 Leu Tyr 0.749 1 0.85 0.82 FALSE INCHIKEY:LHSGPCFBGJHPCY-STQMWFEESA-N C 15H 22N 2O 4 294.2 14.8 Phaseolic acid 0.749 1 0.85 0.68 FALSE HMDB:HMDB31897 C 12H 22O 6 262.1 14.73 3',4',5'-Trimethoxycocaine_RT2 0.749 0.8 0.95 0.85 FALSE CASNO:156301-59-6 C 20H 27NO 7 393.2 13.37 4,4-Difluoro-1-phenyl-1,3-butanedione 0.748 0.85 0.92 0.31 FALSE CASNO:62679-61-2 C 10H 8F 2O 2 198 15.97 N,N-Dibutyl-N'-(3-chloro-2-methylphenyl)urea 0.748 0.72 0.99 0.28 FALSE CASNO:86781-36-4 C 16H 25ClN 2O 296.2 20.19 Desmethylazelastine 0.748 0.93 0.88 0.19 FALSE HMDB:HMDB60534 C 21H 22ClN 3O 367.1 11.05 Benzoquinoneacetic acid 0.748 1 0.84 0.62 FALSE HMDB:HMDB02334 C 8H 6O 4 166 14.3 Ser-Tyr 0.748 0.98 0.85 0.6 FALSE CASNO:21435-27-8 C 12H 16N 2O 5 268.1 11.78 Lucidenic acid I_RT1 0.748 0.86 0.91 0.52 FALSE HMDB:HMDB35976 C 27H 38O 7 474.3 16.9 Thr-Trp-Arg_RT1 0.748 0.91 0.89 0.75 FALSE INCHIKEY:ZOCJFNXUVSGBQI-UHFFFAOYSA-N C 21H 31N 7O 5 461.2 11.85 PE(12:0/18:3(9Z,12Z,15Z))_RT1 0.747 0.7 0.99 0.2 FALSE INCHIKEY:MRGBMROKFAMEML-RPZYTNQHSA-N C 35H 64NO 8P 657.4 20.87 Ser His Glu Ala Glu_RT2 0.747 0.89 0.89 0.61 FALSE INCHIKEY:FANKVXRDJJMKKC-PSWFKFNGSA-N C 22H 33N 7O 11 571.2 21.95 N-Desbenzyl-N-tert-butyloxycarbonyldonepezil 0.747 0.8 0.94 0.75 FALSE CASNO:948550-60-5 C 22H 31NO 5 389.2 18.09 Histidinyl-Glycine 0.747 0.84 0.92 0.99 FALSE HMDB:HMDB28885 C 8H 12N 4O 3 212.1 2.6 PyroGlu-Gly-Lys 0.746 0.87 0.9 0.36 FALSE INCHIKEY:MFPCLCVHWMLYBD-UHFFFAOYSA-N C 13H 22N 4O 5 314.2 14.06 Narceinone 0.746 0.81 0.94 0.49 FALSE HMDB:HMDB38598 C 23H 25NO 9 459.2 14.31 Met Met 0.746 0.97 0.85 0.85 FALSE INCHIKEY:ZYTPOUNUXRBYGW-YUMQZZPRSA-N C 10H 20N 2O 3S 2 280.1 12.18 Hydroxypropionylcarnitine_RT2 0.746 1 0.84 0.96 FALSE HMDB:HMDB13125 C 10H 19NO 5 233.1 13.24 Val Thr Arg Arg 0.745 0.79 0.94 0.8 FALSE INCHIKEY:NWYQKZHXFAMBFQ-QTVXIADOSA-N C 21H 42N 10O 6 530.3 19.92 Indoxylglucuronide 0.745 0.73 0.97 0.41 FALSE HMDB:HMDB59804 C 14H 15NO 7 309.1 11.41 Gln Gln Ile_RT3 0.744 0.71 0.98 0.77 FALSE INCHIKEY:AJDMYLOISOCHHC-YVNDNENWSA-N C 16H 29N 5O 6 387.2 18.76 1-(2,4-Dinitrophenyl)-2-phenylhydrazine 0.744 0.88 0.89 0.75 FALSE CASNO:64264-31-9 C 12H 10N 4O 4 274.1 11.71 Gln Leu Asp 0.744 0.69 0.99 0.25 FALSE INCHIKEY:QBLMTCRYYTVUQY-GUBZILKMSA-N C 15H 26N 4O 7 374.2 29.27 Glu His Glu_RT2 0.744 0.9 0.88 0.85 FALSE INCHIKEY:JGHNIWVNCAOVRO-DCAQKATOSA-N C 16H 23N 5O 8 413.2 3.75 3,6-Ditigloyloxytropan-7-ol 0.744 0.76 0.95 0.76 FALSE HMDB:HMDB29325 C 18H 27NO 5 337.2 16.96 Gly Ser Tyr 0.743 0.97 0.84 0.91 FALSE INCHIKEY:FKYQEVBRZSFAMJ-QWRGUYRKSA-N C 14H 19N 3O 6 325.1 14.77 N-(2-Carboxymethyl)-morpholine_RT3 0.743 0.99 0.83 0.74 FALSE HMDB:HMDB61156 C 6H 11NO 3 145.1 7.5 Ser Gln Leu Lys 0.743 0.86 0.9 0.49 FALSE INCHIKEY:KCBVAAYRJPBNHD-AJNGGQMLSA-N C 20H 38N 6O 7 474.3 19.32 Physostigmine_RT1 0.743 1 0.83 0.41 FALSE CASNO:57-47-6 C 15H 21N 3O 2 275.2 14.81 PG(14:1(9Z)/14:1(9Z)) 0.743 0.69 0.98 0.24 FALSE INCHIKEY:MYVODODMUQABFT-COBUGYMBSA-N C 34H 63O 10P 662.4 18.56 Semimyrtucommulone 0.743 0.82 0.92 0.73 FALSE INCHIKEY:LQOPKPCZNCPZQE-UHFFFAOYSA-N C 25H 34O 7 446.2 22.4 (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate 0.742 0.93 0.86 0.78 FALSE INCHIKEY:MDSIZRKJVDMQOQ-GORDUTHDSA-N C 5H 12O 8P 2 262 2.63 2-(3,4-Dimethoxybenzamido)thiophene-3-carboxamide 0.742 0.78 0.94 0.64 FALSE CASNO:864940-71-6 C 14H 14N 2O 4S 306.1 3.97 Lipoyllysine 0.742 0.92 0.87 0.77 FALSE HMDB:HMDB12996 C 14H 26N 2O 3S 2 334.1 13.61 (-)-Neolinderatin_RT2 0.742 0.72 0.97 0.31 FALSE INCHIKEY:FQRJPQZSBBWOMS-YVHASNINSA-N C 35H 46O 4 530.3 18.44 Tyr Lys Lys 0.742 0.91 0.87 0.65 FALSE INCHIKEY:ZOBLBMGJKVJVEV-BZSNNMDCSA-N C 21H 35N 5O 5 437.3 18.03 Met Phe Trp 0.742 0.65 1 0.56 FALSE INCHIKEY:ZWBCVBHKXHPCEI-BVSLBCMMSA-N C 25H 30N 4O 4S 482.2 17.85 Erythrose_RT2 0.742 0.97 0.84 0.95 FALSE HMDB:HMDB02649 C 4H 8O 4 120 4.88 LysoPC(22:5(4Z,7Z,10Z,13Z,16Z))_RT4 0.742 0.66 0.99 0.85 FALSE HMDB:HMDB10402 C 30H 52NO 7P 569.3 17.26 PA(18:3(6Z,9Z,12Z)/14:1(9Z))_RT2 0.742 0.71 0.97 0.69 FALSE INCHIKEY:XJNQPVXNYBYHHQ-DLWNYMOSSA-N C 35H 61O 8P 640.4 22.89 Val Ser Gly Pro Glu 0.742 0.79 0.93 0.94 FALSE INCHIKEY:XIXDPWICMNRDNK-QCQGSNGOSA-N C 20H 33N 5O 9 487.2 15.98 Asp Arg Glu 0.741 0.91 0.87 0.68 FALSE INCHIKEY:WSOKZUVWBXVJHX-CIUDSAMLSA-N C 15H 26N 6O 8 418.2 2.52 Lys Tyr Thr Arg_RT1 0.741 0.65 1 0.37 FALSE INCHIKEY:FOQUBAXLHGBQBS-SSRYDLFMSA-N C 25H 42N 8O 7 566.3 13.32 5-(2-Amino-8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-tert-butylpyridine-3-sulfonamide 0.741 0.76 0.94 0.72 FALSE CASNO:1159824-67-5 C 15H 17FN 6O 2S 364.1 12.69 Asn His Lys 0.741 0.89 0.88 0.49 FALSE INCHIKEY:QUAWOKPCAKCHQL-SRVKXCTJSA-N C 16H 27N 7O 5 397.2 4.26 Ala Ala Ala Arg Phe_RT3 0.741 0.77 0.94 0.09 FALSE INCHIKEY:BYSYHZRTYQEYDS-OIDVLUPKSA-N C 24H 38N 8O 6 534.3 22.28 (Z)-3-(1-Formyl-1-propenyl)pentanedioic acid_RT3 0.74 0.71 0.97 0.32 FALSE HMDB:HMDB33091 C 9H 12O 5 200.1 14.19 Anisodamine_RT1 0.74 0.65 1 0.86 FALSE CASNO:55869-99-3 C 17H 23NO 4 305.2 12.91 Lumisterol 3 0.74 0.72 0.96 0.84 FALSE CASNO:5226-01-7 C 27H 44O 384.3 19.99 Arg Leu His Asp 0.74 0.9 0.87 0.54 FALSE INCHIKEY:HAJZHSIWLVAUBK-VGWMRTNUSA-N C 22H 37N 9O 7 539.3 21.95 Orbencarb_RT2 0.74 0.74 0.95 0.8 FALSE CASNO:34622-58-7 C 12H 16ClNOS 257.1 3.35 17beta-Estradiol 3-sulfate-17-(beta-D-glucuronide) 0.74 0.98 0.83 0.23 FALSE INCHIKEY:VRMSCBRLZUCJBX-QXYWQCSFSA-M C 24H 31O 11S 527.2 13.44 DIBOA-Glc 0.74 0.79 0.93 0.95 FALSE HMDB:HMDB33734 C 14H 17NO 9 343.1 14.77 Pro Thr Val Asn Cys 0.74 0.82 0.91 0.85 FALSE INCHIKEY:MIFMNMYRBNAJDX-KROPCVFLSA-N C 21H 36N 6O 8S 532.2 16.42 Fesoterodine 0.74 0.8 0.92 0.67 FALSE HMDB:HMDB15648 C 26H 37NO 3 411.3 21.01 Ustiloxin D 0.74 0.68 0.98 0.3 FALSE HMDB:HMDB41054 C 23H 34N 4O 8 494.2 25.7 Ser-Met-OH 0.739 0.69 0.97 0.56 FALSE INCHIKEY:DUQHKAOZOZSHGG-JTQLQIEISA-N C 14H 18N 2O 7S 358.1 13.2 Protofarrerol 0.739 0.66 0.99 0.09 FALSE INCHIKEY:SNECKVXOGZRKLV-UHFFFAOYSA-N C 17H 18O 6 318.1 8.38 Ser Gln Glu 0.739 0.79 0.92 0.32 FALSE INCHIKEY:ZOHGLPQGEHSLPD-FXQIFTODSA-N C 13H 22N 4O 8 362.1 2.29 2-(1,4-Diazepan-1-yl)-1,3-benzothiazole 0.739 0.71 0.96 0.49 FALSE CASNO:111628-37-6 C 12H 15N 3S 233.1 4.1 Thr Asp Glu_RT2 0.739 0.79 0.92 0.87 FALSE INCHIKEY:YBXMGKCLOPDEKA-NUMRIWBASA-N C 13H 21N 3O 9 363.1 2.46 N-(4-Methylsulphonyl-3-nitrophenyl)piperazine_RT1 0.738 1 0.82 0.8 FALSE CASNO:1095010-43-7 C 11H 15N 3O 4S 285.1 11.53 Sakacin P_RT1 0.738 0.99 0.82 0.69 FALSE HMDB:HMDB38239 C 9H 16N 2O 4 216.1 2.64 Ser Gln Asp Val Ser 0.738 0.79 0.92 0.36 FALSE INCHIKEY:DSSIUHSODRXXTP-VSBZFQJLSA-N C 20H 34N 6O 11 534.2 22.56 4-[(2-Furanylmethyl)thio]-2-pentanone 0.737 0.68 0.97 0.17 FALSE HMDB:HMDB36134 C 10H 14O 2S 198.1 2.41 Ser His Glu Ala Glu_RT1 0.737 0.86 0.88 0.82 FALSE INCHIKEY:FANKVXRDJJMKKC-PSWFKFNGSA-N C 22H 33N 7O 11 571.2 18.3 PE(18:4(6Z,9Z,12Z,15Z)/12:0) 0.737 0.71 0.96 0.24 FALSE INCHIKEY:BNVIFOMWNYAENH-JUISVHGMSA-N C 35H 62NO 8P 655.4 21.22 2-Nitroindolo[2,1-b]quinazoline-6,12-dione 0.737 0.99 0.81 0.55 FALSE CASNO:169037-57-4 C 15H 7N 3O 4 293 4.46 (+)-Echinoisoflavanone_RT2 0.737 0.8 0.91 0.5 FALSE INCHIKEY:BNNYBQXTFXFCME-UHFFFAOYSA-N C 22H 24O 7 400.2 18.76 4-[(4-Chlorophenyl)sulfanyl]-1-butanol_RT1 0.737 0.71 0.96 0.62 FALSE CASNO:15446-08-9 C 10H 13ClOS 216 2.32 Gly His Asp_RT1 0.736 0.88 0.87 0.93 FALSE INCHIKEY:VAXIVIPMCTYSHI-YUMQZZPRSA-N C 12H 17N 5O 6 327.1 2.35 Ethyl propyl disulfide_RT1 0.736 0.83 0.89 0.95 FALSE HMDB:HMDB33053 C 5H 12S 2 136 2.74 Gly Pro Asn 0.736 0.89 0.87 0.6 FALSE INCHIKEY:SCJJPCQUJYPHRZ-BQBZGAKWSA-N C 11H 18N 4O 5 286.1 4.4 2-Chloro-4-morpholinothieno[3,2-d]pyrimidine-6-carbaldehyde 0.736 0.64 0.98 0.45 FALSE CASNO:885618-31-5 C 11H 10ClN 3O 2S 283 14.71 L-Serine 0.735 0.98 0.95 0.55 0.94 FALSE CASNO:56-45-1 C 3H 7NO 3 105 2.19 Ala-Asp-Arg 0.735 0.87 0.87 0.86 FALSE CASNO:204924-29-8 C 13H 24N 6O 6 360.2 2.3 6-Amino-4-(4-chlorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 0.735 0.71 0.95 0.55 FALSE CASNO:76973-35-8 C 20H 15ClN 4O 362.1 3.32 N-Cyclopropyl-3,4,5-trimethoxybenzamide 0.735 0.99 0.81 0.91 FALSE CASNO:92042-04-1 C 13H 17NO 4 251.1 14.26 2-Dodecylbenzenesulfonic acid 0.735 0.98 0.82 0 FALSE HMDB:HMDB31031 C 18H 30O 3S 326.2 26.08 Lys Leu Arg Val Asp_RT1 0.735 0.63 0.99 0.96 FALSE INCHIKEY:FVGACRMPULQGAE-JLCRNFDHSA-N C 27H 51N 9O 8 629.4 17.03 R-4-benzyl-3-((R)-3-hydroxy-2,2-dimethyloctanoyl)oxazolidin-2-one 0.735 0.79 0.91 0.61 FALSE INCHIKEY:BOLGBOZCCGUULF-IAGOWNOFSA-N C 20H 29NO 4 347.2 18.16 4-[(4-Chlorophenyl)sulfanyl]-1-butanol_RT2 0.734 0.71 0.95 0.94 FALSE CASNO:15446-08-9 C 10H 13ClOS 216 3.36 5-phosphonooxy-L-lysine 0.734 0.68 0.96 0.81 FALSE HMDB:HMDB59600 C 6H 15N 2O 6P 242.1 2.34 5-Sulfo-1,3-benzenedicarboxylic acid 0.734 0.96 0.82 0.9 FALSE HMDB:HMDB32822 C 8H 6O 7S 246 1.86 N-(1-Deoxy-b-D-fructopyranosyl) (R)C(S)S-alliin 0.734 0.98 0.81 0.77 FALSE HMDB:HMDB40829 C 12H 21NO 8S 339.1 11.92 Gluten exorphin A5_RT1 0.734 0.63 0.99 0.66 FALSE HMDB:HMDB59793 C 29H 38N 5O 9 600.3 17.79 Deoxyloganic acid 0.734 0.69 0.95 0.55 FALSE HMDB:HMDB37028 C 16H 24O 9 360.1 11.04 2-Methyl-4-(2-thienyl)-3-butyn-2-ol 0.734 0.62 0.99 0.98 FALSE CASNO:133844-84-5 C 9H 10OS 166 2.96 S-Adenosylmethioninamine 0.733 0.75 0.92 0.55 FALSE HMDB:HMDB00988 C 14H 23N 6O 3S 355.2 2.3 2-(Chloromethyl)-5-nitro-1,3-benzoxazole 0.733 0.99 0.8 0.4 FALSE CASNO:119198-10-6 C 8H 5ClN 2O 3 212 11.8 His Val Thr Glu Glu 0.733 0.88 0.86 0.52 FALSE INCHIKEY:FJMSADYATRMMFL-IZCSWSHDSA-N C 25H 39N 7O 11 613.3 22.08 9-(Tetrahydro-2-furyl)adenine_RT2 0.732 0.82 0.89 0.21 FALSE CASNO:17318-31-9 C 9H 11N 5O 205.1 4.3 Leu Ile His Arg 0.732 0.61 0.99 0.86 FALSE INCHIKEY:ATYUNUJXJYUUPJ-GBBGEASQSA-N C 24H 43N 9O 5 537.3 16.84 Leu Ala His Tyr Asn_RT1 0.732 0.72 0.94 0.94 FALSE INCHIKEY:MJNVEJBUWFEMFX-UUVCCDQISA-N C 28H 40N 8O 8 616.3 13.2 1-Deoxy-D-xylulose_RT2 0.732 0.98 0.8 0.99 FALSE HMDB:HMDB01292 C 5H 10O 4 134.1 12.46 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside_RT1 0.732 0.8 0.9 0.88 FALSE INCHIKEY:HFACBAJBHOSYOZ-YXGZRXAKSA-N C 27H 28O 10 512.2 13.97 Isotetrandrine_RT3 0.732 0.82 0.89 0.07 FALSE HMDB:HMDB30174 C 38H 42N 2O 6 622.3 16.86 Dihydronaringenin-O-sulphate 0.732 0.8 0.89 0.39 FALSE HMDB:HMDB59996 C 15H 14O 8S 354 2.18 Mukonine 0.732 0.62 0.99 0.29 FALSE HMDB:HMDB30320 C 15H 13NO 3 255.1 2.5 Purpurin 0.731 0.87 0.86 0.69 FALSE INCHIKEY:QLKSLGRVBGVPPG-XODARUQUSA-N C 23H 22O 6 394.1 1.82 Asn Tyr Asp Arg 0.731 0.95 0.82 0.68 FALSE INCHIKEY:NABXPNVPHMWUTN-VGWMRTNUSA-N C 23H 34N 8O 9 566.2 12.31 Asp Glu Phe 0.731 0.84 0.87 0.87 FALSE INCHIKEY:OVPHVTCDVYYTHN-AVGNSLFASA-N C 18H 23N 3O 8 409.1 1.98 PG(20:1(11Z)/0:0) 0.731 0.61 0.99 0.7 FALSE INCHIKEY:DSSLARKCOKEORS-BOGITLEOSA-N C 26H 51O 9P 538.3 24.34 Ala Val Ala His Val 0.731 0.92 0.83 0.88 FALSE INCHIKEY:PXSJFUXYPUMDNC-PTTAZLHSSA-N C 22H 37N 7O 6 495.3 11.85 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate_RT2 0.731 0.68 0.95 0.32 FALSE CASNO:144163-97-3 C 11H 8N 2O 5S 280 4.43 3,3,4,4,5,5,6,6,6-Nonafluorohexyl 2-methylacrylate 0.73 0.78 0.9 0.24 FALSE CASNO:1799-84-4 C 10H 9F 9O 2 332 13.77 6,9,12,15,18,21-Tetracosahexaynoic acid 0.73 0.67 0.95 0.27 FALSE INCHIKEY:NLJRNNBATXZRLC-UHFFFAOYSA-N C 24H 24O 2 344.2 17.18 Valtratum_RT1 0.73 0.75 0.92 0.3 FALSE INCHIKEY:BDIAUFOIMFAIPU-KVJIRVJXSA-N C 22H 30O 8 422.2 11.1 Leu Arg Gly Pro Ser_RT2 0.73 0.58 1 0.91 FALSE INCHIKEY:RYIUSMHSEDHMDV-VGWMRTNUSA-N C 22H 40N 8O 7 528.3 16.68 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid 0.73 0.8 0.89 0.39 FALSE CASNO:54574-82-2 C 22H 27NO 4 369.2 17.95 6alpha-Glucuronosylhyodeoxycholate_RT2 0.73 0.75 0.91 0.78 FALSE INCHIKEY:MAXKTGFGXCXJFY-HHUAQUJWSA-M C 30H 47O 10 567.3 16.45 Leu Arg Gly Pro Ser_RT1 0.729 0.58 1 0.91 FALSE INCHIKEY:RYIUSMHSEDHMDV-VGWMRTNUSA-N C 22H 40N 8O 7 528.3 16.49 N-(4-Methylsulphonyl-3-nitrophenyl)piperazine_RT2 0.729 1 0.79 0.79 FALSE CASNO:1095010-43-7 C 11H 15N 3O 4S 285.1 11.82 Triflumizole 0.729 0.76 0.91 0.45 FALSE CASNO:68694-11-1 C 15H 15ClF 3N 3O 345.1 3.02 (S)-N-Acetylalanine methyl ester_RT1 0.729 0.99 0.79 0.66 FALSE CASNO:3619-02-1 C 6H 11NO 3 145.1 0.26 2-(2H-Tetraazol-5-yl)aniline 0.729 0.8 0.89 0.42 FALSE CASNO:18216-38-1 C 7H 7N 5 161.1 2.52 4-Nitrophenyl .beta.-D-galacturonide_RT2 0.728 0.74 0.92 0.68 FALSE CASNO:39031-76-0 C 12H 13NO 9 315.1 5.61 Leu Gly Arg Leu Val 0.728 0.61 0.98 0.91 FALSE INCHIKEY:KAMYHQUXRPVVOH-JPLJXNOCSA-N C 25H 48N 8O 6 556.4 19.33 2,5-Bis(trifluoromethyl)benzenesulfonamide 0.728 0.86 0.86 0.75 FALSE CASNO:951625-11-9 C 8H 5F 6NO 2S 293 13.33 Methyl 2-amino-4-(difluoromethoxy)-5-methoxybenzoate_RT2 0.727 0.63 0.97 0.85 FALSE CASNO:923683-37-8 C 10H 11F 2NO 4 247.1 7.65 PE-NMe2(O-14:0/O-14:0)_RT2 0.727 0.6 0.98 0.3 FALSE INCHIKEY:OXZFVNNIZKCOLD-PGUFJCEWSA-N C 35H 74NO 6P 635.5 31.59 Ala Asn Asp Asp_RT1 0.727 0.91 0.83 0 FALSE INCHIKEY:OCKVNEWLUQICQD-XAMCCFCMSA-N C 15H 23N 5O 10 433.1 2.48 2-Nitrobenzyl 9H-purin-6-yl sulfide 0.727 0.88 0.84 0.23 FALSE CASNO:5069-63-6 C 12H 9N 5O 2S 287 15.64 2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphocholine_RT1 0.727 0.6 0.98 0.94 FALSE INCHIKEY:ZUCLYSUAXIPVLL-VMYIDWAWSA-N C 28H 52NO 6P 529.4 16.77 6-(2-Pyridinyl)-1,3,5-triazine-2,4-diamine_RT2 0.727 0.8 0.88 0.5 FALSE CASNO:25007-79-8 C 8H 8N 6 188.1 5.17 LysoPE(0:0/20:1(11Z)) 0.726 0.6 0.98 0.81 FALSE HMDB:HMDB11482 C 25H 50NO 7P 507.3 16.32 4-Methoxybutyrylfentanyl 0.726 0.61 0.97 0.4 FALSE INCHIKEY:FNVSEQCPMXWQKG-UHFFFAOYSA-N C 24H 32N 2O 2 380.2 14.78 Imidazoleacetic acid ribotide 0.726 0.84 0.86 0.79 FALSE HMDB:HMDB06032 C 10H 15N 2O 9P 338.1 4.37 N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)benzamide_RT1 0.726 0.88 0.84 0.19 FALSE CASNO:312927-44-9 C 17H 15N 3OS 309.1 3.11 PE(O-20:0/0:0) 0.726 0.58 0.99 0.45 FALSE INCHIKEY:PKPGKYPSMJMPGS-RUZDIDTESA-N C 25H 54NO 6P 495.4 25.28 Fenamifos sulfoxide 0.725 0.86 0.85 0.48 FALSE CASNO:31972-43-7 C 13H 22NO 4PS 319.1 2.23 3'-N-Acetyl-4'-O-(14-methylpentadecanoyl)fusarochromanone_RT2 0.725 0.87 0.84 0.66 FALSE HMDB:HMDB38564 C 33H 52N 2O 6 572.4 23.24 Mesotrione 0.725 0.77 0.89 0.71 FALSE CASNO:104206-82-8 C 14H 13NO 7S 339 13.28 Thr Leu 0.725 1 0.76 FALSE INCHIKEY:BQBCIBCLXBKYHW-CSMHCCOUSA-N C 10H 20N 2O 4 232.1 12.14 Pyrraline_RT2 0.725 1 0.81 FALSE HMDB:HMDB33143 C 12H 18N 2O 4 254.1 13.41 (E)-2-Methyl-2-buten-1-ol O-beta-D-Glucopyranoside 0.725 1 0.35 FALSE HMDB:HMDB33064 C 11H 20O 6 248.1 13.88 Chlamydospordiol_RT2 0.725 1 0.62 FALSE CASNO:157998-92-0 C 11H 16O 5 228.1 15.57 Dye X-6012-14H 0.725 1 0.64 FALSE INCHIKEY:KQWBNKGRXZJQCM-DZJPBXMHSA-N C 13H 15N 5O 2 273.1 13.12 PE-NMe2(O-14:0/O-14:0)_RT1 0.725 0.6 0.97 0.42 FALSE INCHIKEY:OXZFVNNIZKCOLD-PGUFJCEWSA-N C 35H 74NO 6P 635.5 29.38 N-Undecanoylglycine 0.725 1 0.14 FALSE HMDB:HMDB13286 C 13H 25NO 3 243.2 16.69 2-(4-Nitrophenoxy)ethanol_RT3 0.725 1 0.82 FALSE CASNO:16365-27-8 C 8H 9NO 4 183.1 14.9 decyl butyrate 0.725 1 0.38 FALSE INCHIKEY:PUCQHFICPFUPKW-UHFFFAOYSA-N C 14H 28O 2 228.2 19.36 9-HOTE 0.725 1 0.22 FALSE HMDB:HMDB10224 C 18H 30O 3 294.2 23.87 Castanospermine 0.725 1 0.57 FALSE CASNO:79831-76-8 C 8H 15NO 4 189.1 13.77 Phenylalanyl-Threonine 0.724 1 0.74 FALSE HMDB:HMDB29005 C 13H 18N 2O 4 266.1 12.13 Pibutidine 0.724 1 0.24 FALSE HMDB:HMDB41986 C 19H 24N 4O 3 356.2 18.92 3-Benzoylalanine 0.724 1 0.48 FALSE CASNO:15121-92-3 C 10H 11NO 3 193.1 14.47 1-Isopropyl citrate_RT1 0.724 1 0.77 FALSE HMDB:HMDB32438 C 9H 14O 7 234.1 4.27 Imidazoleacetic acid riboside_RT2 0.724 1 0.78 FALSE HMDB:HMDB02331 C 10H 14N 2O 6 258.1 12.73 Methyldopa 0.724 1 0.33 FALSE CASNO:555-30-6 C 10H 13NO 4 211.1 16.11 Indomethacin N-octyl amide 0.724 0.99 0.78 0.46 FALSE INCHIKEY:DBWILLAXKDUAPA-UHFFFAOYSA-N C 27H 33ClN 2O 3 468.2 16.16 1,6-Naphthyridin-5-yl trifluoromethanesulfonate 0.724 0.91 0.82 0.76 FALSE CASNO:909649-09-8 C 9H 5F 3N 2O 3S 278 11.44 Thr Glu_RT2 0.724 1 0.58 FALSE INCHIKEY:BECPPKYKPSRKCP-ZDLURKLDSA-N C 9H 16N 2O 6 248.1 2.79 6-ethyl-tetradecanoic acid_RT1 0.724 1 0.24 FALSE INCHIKEY:WIPVQZGTFMRAOK-UHFFFAOYSA-N C 16H 32O 2 256.2 18.42 Cluster of Gentiatibetine_RT2 0.724 1 0.13 FALSE HMDB:HMDB33485 C 9H 11NO 2 165.1 14.47 Gentiatibetine_RT2 0.724 1 0.13 FALSE HMDB:HMDB33485 C 9H 11NO 2 165.1 14.47 N-Phenylacetylphenylalanine 0.708 0 0.8 0.69 0.98 FALSE CASNO:738-75-0 C 17H 17NO 3 283.1 14.55 Oleic acid 0.724 0.99 0.53 FALSE CASNO:112-80-1 C 18H 34O 2 282.3 18.71 Normetanephrine_RT2 0.724 0.99 0.94 FALSE CASNO:97-31-4 C 9H 13NO 3 183.1 13.92 Piperonyl alcohol_RT2 0.724 0.99 0.19 FALSE CASNO:495-76-1 C 8H 8O 3 152 15.77 Gly Lys Val 0.724 0.99 0.34 FALSE INCHIKEY:OQQKUTVULYLCDG-ONGXEEELSA-N C 13H 26N 4O 4 302.2 15.17 5b-Cyprinol sulfate_RT1 0.724 0.99 0.94 FALSE HMDB:HMDB06888 C 27H 48O 8S 532.3 19.21 Glutaconylcarnitine 0.724 0.99 0.14 FALSE HMDB:HMDB13129 C 12H 19NO 6 273.1 13.47 Ala Lys Gly 0.724 0.99 0.49 FALSE INCHIKEY:SUHLZMHFRALVSY-YUMQZZPRSA-N C 11H 22N 4O 4 274.2 2.31 Auxin b_RT2 0.723 0.99 0.5 FALSE HMDB:HMDB38484 C 18H 30O 4 310.2 21.66 Sitagliptin_RT1 0.723 0.6 0.97 0.6 FALSE CASNO:486460-32-6 C 16H 15F 6N 5O 407.1 4.58 3,4-DMMA 0.723 0.99 0.31 FALSE INCHIKEY:BUWHCARWGYFQPE-UHFFFAOYSA-N C 12H 19NO 2 209.1 16.2 (9R,10S,12Z)-9,10-Dihydroxy-8-oxo-12-octadecenoic acid_RT1 0.723 0.99 0.69 FALSE HMDB:HMDB40611 C 18H 32O 5 328.2 21.41 2-methylideneglutaric acid_RT3 0.723 0.99 0.77 FALSE INCHIKEY:CWNNYYIZGGDCHS-UHFFFAOYSA-N C 6H 8O 4 144 12.61 Dinoprost Tromethamine_RT1 0.723 0.99 0.31 FALSE HMDB:HMDB15291 C 24H 45NO 8 475.3 16.9 Glu-Gln 0.723 0.99 0.56 FALSE CASNO:26848-14-6 C 10H 17N 3O 6 275.1 4.21 Kamahine C 0.723 0.99 0.36 FALSE HMDB:HMDB38935 C 14H 20O 5 268.1 15.95 Benzoximate 0.723 0.6 0.97 0.86 FALSE CASNO:29104-30-1 C 18H 18ClNO 5 363.1 3.33 Neuraminic acid_RT2 0.723 0.99 0 FALSE HMDB:HMDB00830 C 9H 17NO 8 267.1 4.13 1,5,8-Trihydroxy-9-oxo-9H-xanthen-3-yl .beta.-D-glucopyranoside 0.723 0.57 0.99 0.13 FALSE CASNO:2055495-07-1 C 19H 18O 11 422.1 13.96 O-(17-carboxyheptadecanoyl)carnitine_RT2 0.723 0.99 0.01 FALSE INCHIKEY:ULCCGBCYWCYNIC-UHFFFAOYSA-N C 25H 47NO 6 457.3 29.75 S-Glutaryldihydrolipoamide 0.723 0.99 0.64 FALSE HMDB:HMDB06832 C 13H 23NO 4S 2 321.1 14.49 Sakacin P_RT2 0.723 0.99 0.66 FALSE HMDB:HMDB38239 C 9H 16N 2O 4 216.1 12.98 [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aS,5S,6aS)-3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl]-3,8-diacetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-acetyloxy-2-methylbutanoate_RT2 0.723 0.99 0.1 FALSE CASNO:1212433-79-8 C 33H 46O 13 650.3 15.58 3-[(Pyridin-3-ylmethyl)amino]-1H-pyrazole-4-carboxamide_RT1 0.722 0.84 0.85 0.9 FALSE CASNO:1015844-93-5 C 10H 11N 5O 217.1 12.42 His Thr Gln 0.722 0.9 0.82 0.77 FALSE INCHIKEY:PFOUFRJYHWZJKW-NKIYYHGXSA-N C 15H 24N 6O 6 384.2 2.47 4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid 0.722 0.99 0.45 FALSE CASNO:37833-24-2 C 15H 17N 3O 4 303.1 13.82 2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-carboxamide_RT1 0.722 0.99 0.63 FALSE CASNO:1100345-25-2 C 17H 20N 4O 2S 344.1 2.21 Imazamethabenz_RT3 0.722 0.99 0.21 FALSE HMDB:HMDB34885 C 15H 18N 2O 3 274.1 14.92 4-Nitrophenyl .beta.-D-galacturonide_RT1 0.721 0.74 0.9 0.29 FALSE CASNO:39031-76-0 C 12H 13NO 9 315.1 4.61 Ile Val Gly_RT2 0.721 0.99 0.77 0.8 FALSE INCHIKEY:KXUKTDGKLAOCQK-LSJOCFKGSA-N C 13H 25N 3O 4 287.2 15.16 15-Deoxyoxalicine B_RT1 0.721 0.79 0.87 0.92 FALSE CASNO:509095-69-6 C 30H 33NO 6 503.2 15.01 Trifluoroacetic acid_RT2 0.721 0.98 0 FALSE HMDB:HMDB14118 C 2HF 3O 2 114 30.26 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate_RT3 0.721 0.68 0.92 0.9 FALSE CASNO:144163-97-3 C 11H 8N 2O 5S 280 12.42 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid 0.72 0.98 0.15 FALSE INCHIKEY:IEEBTNFNSJRPDT-FOCLMDBBSA-N C 20H 38O 5 358.3 18.23 PE(17:1(9Z)/0:0) 0.72 0.55 0.99 0.63 FALSE INCHIKEY:LNJNONCNASQZOB-HEDKFQSOSA-N C 22H 44NO 7P 465.3 14.87 11R-HpOME_RT4 0.72 0.99 0.76 0.11 FALSE INCHIKEY:WANQBDVIYMNZPQ-IFCKCIONSA-N C 18H 34O 4 314.2 22.46 PyroGlu-Leu-Lys 0.72 0.91 0.81 0.56 FALSE INCHIKEY:VCXFLVXPVZGLAW-UHFFFAOYSA-N C 17H 30N 4O 5 370.2 25.35 punaglandin 1 0.72 0.54 0.99 0.22 FALSE INCHIKEY:BSCHSQOJMPJDPL-KYWLMOCBSA-N C 27H 37ClO 10 556.2 18.3 Ile Glu Gln_RT1 0.719 0.98 0.67 FALSE INCHIKEY:LGMUPVWZEYYUMU-YVNDNENWSA-N C 16H 28N 4O 7 388.2 12.86 5,8,12-Trihydroxy-9-octadecenoic acid_RT2 0.719 0.98 0.15 FALSE HMDB:HMDB30936 C 18H 34O 5 330.2 18.01 2,5-Dibenzyl-3-hydroxy-6-methoxypyrazine 0.719 0.58 0.97 0.12 FALSE HMDB:HMDB41543 C 19H 18N 2O 2 306.1 19.31 Gly Arg Ser Asp Asp 0.719 0.83 0.84 0.8 FALSE INCHIKEY:HLONTZFFUFAFDG-NAKRPEOUSA-N C 19H 32N 8O 11 548.2 15.46 5-Amino-2-(3-hexyl-4-methyl-2,5-dioxopyrrol-1-yl)-5-oxopentanoic acid 0.719 0.97 0.27 FALSE CASNO:2103656-96-6 C 16H 24N 2O 5 324.2 14.27 Prostaglandin H1_RT4 0.718 0.97 0.37 FALSE HMDB:HMDB13041 C 20H 34O 5 354.2 19.57 2-Amino-3-(4-iodophenyl)propan-1-ol 0.718 0.58 0.96 0.89 FALSE CASNO:188586-66-5 C 9H 12INO 277 14.13 Enniatin B1 0.718 0.54 0.99 0.36 FALSE CASNO:19914-20-6 C 34H 59N 3O 9 653.4 18.18 6-C-Glucopyranosyl-8-C-arabinopyranosylgenkwanin 0.718 0.76 0.87 0.64 FALSE INCHIKEY:IHRVJPZYTSPICL-MYLAYABESA-N C 27H 30O 14 578.2 4.04 Cefaclor 0.717 0.52 0.99 0.25 FALSE CASNO:53994-73-3 C 15H 14ClN 3O 4S 367 11.91 8-Acetoxypinoresinol 4-glucoside 0.717 0.77 0.87 0.42 FALSE HMDB:HMDB33283 C 28H 34O 13 578.2 3.77 24-vinyloxy-cholest-5,23Z-dien-3beta-ol 0.717 0.73 0.89 0.67 FALSE INCHIKEY:PNAJLVVZORLZKN-JDOUOGMTSA-N C 29H 46O 2 426.3 19.44 10-Acetoxyligustroside 0.717 0.76 0.87 0.86 FALSE HMDB:HMDB35217 C 27H 34O 14 582.2 2.62 Dimethyltin oxide 0.717 0.51 1 0.53 FALSE CASNO:2273-45-2 C 2H 6OSn 165.9 35.41 C.I. Pigment Blue 63 0.717 0.57 0.97 0.74 FALSE HMDB:HMDB37737 C 16H 10AlN 2O 8S 2 449 1.9 4-(3-Pyridinyl)-2-pyrimidinamine_RT1 0.717 0.8 0.85 0.58 FALSE CASNO:66521-66-2 C 9H 8N 4 172.1 13.75 Propranolol 0.717 0.59 0.96 0.87 FALSE CASNO:525-66-6 C 16H 21NO 2 259.2 13.63 LysoPC(16:1(9Z))_RT1 0.717 0.57 0.97 0.71 FALSE HMDB:HMDB10383 C 24H 48NO 7P 493.3 20.53 Dehydromillettone 0.717 0.93 0.79 0.86 FALSE INCHIKEY:JOEPOINDECTPQI-UHFFFAOYSA-N C 22H 16O 6 376.1 12.13 p-Chlorobenzene sulfonyl urea 0.717 0.61 0.95 0.85 FALSE HMDB:HMDB14026 C 7H 7ClN 2O 3S 234 4.21 Ala Gln Glu 0.716 0.8 0.85 0.54 FALSE INCHIKEY:ZODMADSIQZZBSQ-FXQIFTODSA-N C 13H 22N 4O 7 346.1 2.18 N-Acetylgalactosamine 4,6-disulfate 0.716 0.97 0.83 FALSE HMDB:HMDB00843 C 8H 15NO 12S 2 381 31.95 Buthionine sulfoximine 0.716 0.99 0.76 0.68 FALSE CASNO:83730-53-4 C 8H 18N 2O 3S 222.1 13.88 PE(18:4(6Z,9Z,12Z,15Z)/0:0) 0.716 0.92 0.79 0.38 FALSE INCHIKEY:WPGYUFCFBKWCSL-JVBHARQXSA-N C 23H 40NO 7P 473.3 21.48 1-(3-Bromophenylsulfonyl)pyrrolidine 0.716 1 0.75 0.11 FALSE CASNO:214210-14-7 C 10H 12BrNO 2S 289 1.75 Trifluoroacetic acid_RT3 0.715 0.98 0.76 0.84 FALSE HMDB:HMDB14118 C 2HF 3O 2 114 39.16 5-Nitro-1-benzothiophene-2-carbohydrazide 0.715 0.82 0.84 0.52 FALSE CASNO:591761-80-7 C 9H 7N 3O 3S 237 2.14 NNAL-N-glucuronide 0.715 0.8 0.85 0.91 FALSE HMDB:HMDB60498 C 16H 24N 3O 8 386.2 2.46 PA(19:3(10Z,13Z,16Z)/0:0)_RT2 0.715 0.53 0.98 0.96 FALSE INCHIKEY:BOUZMDJRRNOZRJ-CGJPJHFBSA-N C 22H 39O 7P 446.2 14.26 Mibefradil 0.714 0.96 0.24 FALSE CASNO:116644-53-2 C 29H 38FN 3O 3 495.3 18.28 Tyr Val Arg Pro Leu_RT1 0.714 0.52 0.98 0.72 FALSE INCHIKEY:NZZWYQLAZBEQAO-KEOOTSPTSA-N C 31H 50N 8O 7 646.4 17.62 Oxitriptan 0.714 0.96 0.43 FALSE HMDB:HMDB15571 C 11H 12N 2O 3 220.1 16.38 Tyr Val Arg Pro Leu_RT2 0.714 0.52 0.98 0.84 FALSE INCHIKEY:NZZWYQLAZBEQAO-KEOOTSPTSA-N C 31H 50N 8O 7 646.4 17.76 Simmondsin 2'-ferulate_RT2 0.713 0.63 0.93 0.62 FALSE HMDB:HMDB35475 C 26H 33NO 12 551.2 5.63 2-(Ethylamino)-4,5-dihydroxybenzamide 0.713 1 0.74 0.26 FALSE HMDB:HMDB32852 C 9H 12N 2O 3 196.1 13.54 Dinex 0.713 0.65 0.91 0.88 FALSE CASNO:131-89-5 C 12H 14N 2O 5 266.1 13.03 PE-NMe2(O-14:0/O-14:0)_RT3 0.713 0.6 0.94 0.01 FALSE INCHIKEY:OXZFVNNIZKCOLD-PGUFJCEWSA-N C 35H 74NO 6P 635.5 34.22 Aconitine 0.713 0.75 0.86 0.09 FALSE CASNO:302-27-2 C 34H 47NO 11 645.3 11.05 Withaferin A 0.713 0.82 0.83 0.08 FALSE INCHIKEY:DBRXOUCRJQVYJQ-KAJAVFCBSA-N C 28H 38O 6 470.3 17.5 Arg Thr Asp Arg_RT2 0.713 0.95 0.33 FALSE INCHIKEY:ZJUPCCIFHHUWHC-FGPLHTHASA-N C 20H 38N 10O 8 546.3 18.04 Simmondsin 2'-ferulate_RT3 0.713 0.74 0.87 0.8 FALSE HMDB:HMDB35475 C 26H 33NO 12 551.2 17.42 2-[(7-Amino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-yl)sulfanyl]-N-(2-pyrazinyl)acetamide 0.713 0.77 0.85 0.12 FALSE CASNO:311314-91-7 C 9H 9N 9OS 291.1 3.23 4,4'-Dinitro-3,3'-bis(trifluoromethyl)biphenyl 0.712 0.69 0.89 0.87 FALSE CASNO:363-95-1 C 14H 6F 6N 2O 4 380 3.13 1,10-Epoxygermacrone_RT2 0.712 1 0.74 0.1 FALSE HMDB:HMDB35408 C 15H 22O 2 234.2 37.17 Met Cys Asp Phe Thr 0.712 0.72 0.88 0.47 FALSE INCHIKEY:URZWUNWOPYATHW-KQFIUFIBSA-N C 25H 37N 5O 9S 2 615.2 17.57 N-arachidonoyl glutamic acid 0.712 0.82 0.83 0.66 FALSE INCHIKEY:IQKGZNHDNWUCTC-HUDVFFLJSA-N C 25H 39NO 5 433.3 25.07 2-Iodo-5-nitroanisole 0.711 0.58 0.94 0.87 FALSE CASNO:5458-84-4 C 7H 6INO 3 278.9 4.18 Ethyl 4,5,6,7-tetrafluoro-2-methylbenzofuran-3-carboxylate 0.711 0.53 0.97 0.64 FALSE CASNO:3265-71-2 C 12H 8F 4O 3 276 5.19 Cysteinyl-Glutamate 0.711 0.71 0.88 0.88 FALSE HMDB:HMDB28774 C 8H 13N 2O 5S 249.1 3.43 Ethalfluralin 0.711 0.87 0.8 0.39 FALSE CASNO:55283-68-6 C 13H 14F 3N 3O 4 333.1 4.01 Spicifernin_RT1 0.711 0.79 0.84 0.81 FALSE CASNO:129514-40-5 C 14H 22O 6 286.1 14.17 (E)-Casimiroedine 0.711 0.73 0.87 0.36 FALSE HMDB:HMDB30274 C 21H 27N 3O 6 417.2 12.85 Quercetin 4'-(6''-galloylglucoside) 0.71 0.63 0.92 0.07 FALSE INCHIKEY:DJKLSYQJVKLXFN-BVAFLMJSSA-N C 28H 24O 16 616.1 4.27 Met His Phe 0.71 0.82 0.82 0.44 FALSE INCHIKEY:XPCLRYNQMZOOFB-ULQDDVLXSA-N C 20H 27N 5O 4S 433.2 6.31 Arg Lys His Arg 0.71 0.79 0.83 0.3 FALSE INCHIKEY:UMBGRPLGVYOYHM-XSLAGTTESA-N C 24H 45N 13O 5 595.4 17.93 EnP(5,8) 0.71 0.74 0.86 0.81 FALSE INCHIKEY:FOISYVRNZSWLHL-MEKQHADNSA-N C 27H 44O 3 416.3 19.32 Fluxapyroxad 0.71 0.98 0.74 0.14 FALSE CASNO:907204-31-3 C 18H 12F 5N 3O 381.1 4.64 Glu Glu Gly Gln Arg 0.709 0.71 0.87 0.07 FALSE INCHIKEY:NRRQDDYYKAXDRC-XUXIUFHCSA-N C 23H 39N 9O 11 617.3 11.85 PC(P-17:0/0:0) 0.709 0.58 0.93 0.6 FALSE INCHIKEY:JJALPXFJIIZPRV-HFQDTZRISA-N C 25H 52NO 6P 493.4 17.67 Leu Asp Val Lys His 0.709 0.93 0.06 FALSE INCHIKEY:CUSKDQYQXTXHJX-HVAMYJMISA-N C 27H 46N 8O 8 610.3 14.06 4-[(4-Fluorophenoxy)methyl]benzoic acid 0.708 0 0.85 0.86 0.41 FALSE CASNO:149288-44-8 C 14H 11FO 3 246.1 5.24 Phenformin_RT1 0.708 0.81 0.82 0.71 FALSE CASNO:114-86-3 C 10H 15N 5 205.1 11.85 Asn Glu_RT1 0.708 0.75 0.85 0.77 FALSE INCHIKEY:IIFDPDVJAHQFSR-WHFBIAKZSA-N C 9H 15N 3O 6 261.1 2.09 Arg Leu Leu Asn Leu 0.708 0.63 0.91 0.6 FALSE INCHIKEY:OWPOFEQIQBBRMJ-SXYSDOLCSA-N C 28H 53N 9O 7 627.4 18.93 20-fluoro-9Z-eicosenoic acid 0.707 0.58 0.93 0.72 FALSE INCHIKEY:VPTLBQZTVHYNKN-RQOWECAXSA-N C 20H 37FO 2 328.3 17.12 2-(4-Aminophenylsulfonyl)ethanol 0.707 0.99 0.73 0.61 FALSE CASNO:5246-58-2 C 8H 11NO 3S 201 12.02 Dinoprost Tromethamine_RT2 0.707 0.93 0.36 FALSE HMDB:HMDB15291 C 24H 45NO 8 475.3 18.07 dUDP 0.707 0.58 0.93 0.62 FALSE HMDB:HMDB01000 C 9H 14N 2O 11P 2 388 20.12 4-Nitrophenyl 1,3-thiazol-5-ylmethyl carbonate_RT1 0.707 0.68 0.88 0.84 FALSE CASNO:144163-97-3 C 11H 8N 2O 5S 280 2.8 4-Chloro-N-[2-(2-thienyl)imidazo[1,2-a]pyridin-3-yl]benzamide 0.707 0.73 0.86 0.3 FALSE CASNO:374084-31-8 C 18H 12ClN 3OS 353 13.82 Torachrysone 8-(6-oxalylglucoside) 0.707 0.97 0.73 0.44 FALSE HMDB:HMDB39135 C 22H 24O 12 480.1 2.46 PS(20:1(11Z)/0:0)_RT2 0.706 0.88 0.78 0.29 FALSE INCHIKEY:WQWSUENXYNSINA-KCVNTPOGSA-N C 26H 50NO 9P 551.3 18.48 7beta-Hydroxy-5beta-cholan-24-oic Acid_RT2 0.706 0.82 0.81 0.03 FALSE INCHIKEY:JVMCMMXFADJQKU-KEUPPCRPSA-N C 24H 40O 3 376.3 30.88 (5S,10Z,11aR)-5-(Acetyloxy)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-methylbutanoate_RT2 0.706 0.73 0.85 0.86 FALSE CASNO:56679-24-4 C 22H 30O 8 422.2 12.9 DIURON 0.706 0.92 0.17 FALSE CASNO:330-54-1 C 9H 10Cl 2N 2O 232 37.56 Buprofezin_RT2 0.706 0.78 0.83 0.87 FALSE CASNO:69327-76-0 C 16H 23N 3OS 305.2 14.13 4,7-Didehydroneophysalin B_RT2 0.705 0.79 0.82 0.88 FALSE HMDB:HMDB39695 C 28H 28O 9 508.2 15.98 FMLP 0.705 0.86 0.78 0.06 FALSE CASNO:59880-97-6 C 21H 31N 3O 5S 437.2 2.31 Bosentan 0.705 0.52 0.95 0.37 FALSE CASNO:147536-97-8 C 27H 29N 5O 6S 551.2 16.84 8-Hydroxyluteolin 8-sulfate 0.705 0.92 0.75 0.36 FALSE HMDB:HMDB37597 C 15H 10O 10S 382 30.25 Ala Phe 0.705 0.62 0.9 0.74 FALSE INCHIKEY:OMNVYXHOSHNURL-WPRPVWTQSA-N C 12H 16N 2O 3 236.1 14.83 Ala Ala Ala Arg Phe_RT1 0.704 0.75 0.84 0.67 FALSE INCHIKEY:BYSYHZRTYQEYDS-OIDVLUPKSA-N C 24H 38N 8O 6 534.3 19.93 N-docosahexaenoyl phenylalanine 0.704 0.92 0.84 FALSE INCHIKEY:FUOZUQXXOVQAMJ-ZANAJQNJSA-N C 31H 41NO 3 475.3 18.33 Cratenacin 0.704 0.87 0.78 0.64 FALSE INCHIKEY:HMBGJEJYEHGZIP-IJMQIMEJSA-N C 29H 32O 15 620.2 2.83 1-(2,4-Dinitroanilino)-1H-pyrrole-2,5-dione 0.704 0.8 0.81 0.99 FALSE CASNO:20970-35-8 C 10H 6N 4O 6 278 3.28 Flupenthixol_RT1 0.703 0.96 0.73 0.65 FALSE HMDB:HMDB15013 C 23H 27F 3N 2OS 436.2 3.87 (2-Amino-4,5-dimethyl-3-thienyl)[3-(trifluoromethyl)phenyl]methanone 0.703 0.85 0.79 0.85 FALSE CASNO:132861-87-1 C 14H 12F 3NOS 299.1 3.77 4-Iodo-4'-nitro-1,1'-biphenyl 0.703 0.94 0.74 0.66 FALSE CASNO:29170-08-9 C 12H 8INO 2 325 1.74 Allysine_RT4 0.703 1 0.71 0.88 FALSE HMDB:HMDB01263 C 6H 11NO 3 145.1 11.11 (17Z)-16-(Acetyloxy)-6-hydroxy-4,8,14-trimethyl-3,7-dioxo-18-norcholesta-17,24-dien-21-oic acid 0.702 0.71 0.85 0.26 FALSE INCHIKEY:UBJNORSUSWIGIG-CLCOLTQESA-N C 31H 44O 7 528.3 21.6 Bulleyaconitine A 0.702 0.78 0.81 0.67 FALSE CASNO:107668-79-1 C 35H 49NO 9 627.3 22.09 2-(2-Methyl-2H-tetraazol-5-yl)aniline 0.702 0.79 0.81 0.84 FALSE CASNO:460334-67-2 C 8H 9N 5 175.1 12.54 Cys Gly Asp Val Met_RT1 0.702 0.84 0.78 0.93 FALSE INCHIKEY:JAQJPZBJCUMGOH-ASHKBJFXSA-N C 19H 33N 5O 8S 2 523.2 13.73 Neotame 0.701 0.79 0.81 0.03 FALSE CASNO:165450-17-9 C 20H 30N 2O 5 378.2 15 2-Amino-4-phenyl-4H-pyrano[3,2-h]quinoline-3-carbonitrile 0.701 0.9 0.61 FALSE CASNO:119825-08-0 C 19H 13N 3O 299.1 1.97 Methyl 3-(3,3-difluorocyclobutyl)-3-oxopropanoate 0.701 0.49 0.96 0.68 FALSE CASNO:1191096-28-2 C 8H 10F 2O 3 192.1 3.35 Asp Gln Asn Asp 0.7 0.63 0.88 0.87 FALSE INCHIKEY:NEMYHYJBMRCCOB-JBDRJPRFSA-N C 17H 26N 6O 11 490.2 14.76 METABOLITES_END #END