#METABOLOMICS WORKBENCH tdhorvath_20250728_175958 DATATRACK_ID:6224 STUDY_ID:ST004088 ANALYSIS_ID:AN006776 PROJECT_ID:PR002567 VERSION 1 CREATED_ON July 30, 2025, 6:28 am #PROJECT PR:PROJECT_TITLE Maternal Vitamin D Status Influences Neuroactive Metabolites in Breast Milk and PR:PROJECT_TITLE Shapes the Infant Gut Metabolome PR:PROJECT_TYPE Basic Research - Nutrition in Pregnancy Study PR:PROJECT_SUMMARY Human milk contains multiple bioactive components, many of which are influenced PR:PROJECT_SUMMARY by the mother's nutritional status. Previous research has demonstrated that PR:PROJECT_SUMMARY adequate maternal vitamin D levels can influence the protein, lipid, microbial, PR:PROJECT_SUMMARY and immunological profiles of breast milk. However, the impact of maternal PR:PROJECT_SUMMARY vitamin D status on neurotransmitters in breast milk and the infant gut remains PR:PROJECT_SUMMARY largely unexplored. We conducted a post-hoc analysis using breast milk and PR:PROJECT_SUMMARY matched infant stool samples from a 3-month randomized controlled trial where PR:PROJECT_SUMMARY exclusively breastfeeding mothers were examined for vitamin D levels and PR:PROJECT_SUMMARY categorized as sufficient or deficient for vitamin D. Neuroactive metabolites PR:PROJECT_SUMMARY and short-chain fatty acids (SCFAs) were quantified using both targeted and PR:PROJECT_SUMMARY non-targeted liquid chromatography with tandem mass spectrometry (LC-MS/MS). Our PR:PROJECT_SUMMARY findings revealed that breast milk from mothers with sufficient vitamin D levels PR:PROJECT_SUMMARY contained significantly higher concentrations of tryptophan, phenylalanine, and PR:PROJECT_SUMMARY tyrosine compared to milk from mothers with lower vitamin D levels. No PR:PROJECT_SUMMARY significant differences were observed in tryptamine, kynurenine, kynurenic acid, PR:PROJECT_SUMMARY anthranilic acid, quinolinic acid, tyramine, dopamine, epinephrine, or PR:PROJECT_SUMMARY norepinephrine between the two groups. Among SCFAs, only hexanoic acid was PR:PROJECT_SUMMARY significantly elevated in the breast milk of mothers with sufficient vitamin D. PR:PROJECT_SUMMARY A non-targeted metabolomics analysis of infant stool identified distinct PR:PROJECT_SUMMARY metabolite profiles, where oleamide, vaccenic acid, lacto-N-triaose, and PR:PROJECT_SUMMARY N-acetyl-D-glucosamine varied according to maternal vitamin D levels, indicating PR:PROJECT_SUMMARY that maternal nutrient status may influence the infant gut metabolome. These PR:PROJECT_SUMMARY findings suggest that maternal vitamin D status can influence neurotransmitter PR:PROJECT_SUMMARY precursor levels in breast milk and alter the metabolomic profile of infant PR:PROJECT_SUMMARY stool. PR:INSTITUTE Baylor College of Medicine PR:DEPARTMENT Pathology & Immunology PR:LABORATORY Horvath Lab PR:LAST_NAME Horvath PR:FIRST_NAME Thomas PR:ADDRESS 1 Baylor Plaza, Houston, TX, 77030, USA PR:EMAIL thomas.horvath2@bcm.edu PR:PHONE 832-824-0904 PR:FUNDING_SOURCE T32DK124191-01A1, K01DK123195, P30 DK123704, P20 GM120457, NATS NIH KL2TR001452, PR:FUNDING_SOURCE UL1TR001450, S10OD036416, P30 DK056338 PR:PUBLICATIONS American Journal of Physiology - Gastrointestinal & Liver submission is PR:PUBLICATIONS currently under review PR:CONTRIBUTORS Alyssa S. Gutierrez1, Katherine E. Chetta2,3, Santosh Thapa4, Sigmund J. PR:CONTRIBUTORS Haidacher5,6, Kathleen M. Hoch5,6, John E. Baatz2,3, Anthony M. Haag5,6, Numan PR:CONTRIBUTORS Oezguen5,6, Thomas D. Horvath5,6,7, Carol L. Wagner¥2,3, Melinda A. PR:CONTRIBUTORS Engevik¥5,8 #STUDY ST:STUDY_TITLE Maternal Vitamin D Status Influences Neuroactive Metabolites in Breast Milk and ST:STUDY_TITLE Shapes the Infant Gut Metabolome ST:STUDY_TYPE Nutritional biochemistry-based clinical trial ST:STUDY_SUMMARY This study is the first to demonstrate that maternal vitamin D status influences ST:STUDY_SUMMARY the levels of neurotransmitter precursors, such as tryptophan, phenylalanine, ST:STUDY_SUMMARY and tyrosine, in human breast milk and stool metabolic profiles in infants. ST:STUDY_SUMMARY These findings highlight the potential impact of maternal nutrition on ST:STUDY_SUMMARY early-life gut metabolome development, emphasizing the broader implications of ST:STUDY_SUMMARY maternal vitamin D status for infant health and neurodevelopment. ST:INSTITUTE Medical University of South Carolina ST:DEPARTMENT Regenerative & Cellular Medicine ST:LABORATORY Wagner Laboratory ST:LAST_NAME Carol ST:FIRST_NAME Wagner ST:ADDRESS 96 Jonathan Lucas St. Ste. 601, MSC 617, Charleston, SC 29425 ST:EMAIL wagnercl@musc.edu ST:PHONE 843-792-8892 ST:NUM_GROUPS 2 cohorts ST:TOTAL_SUBJECTS 6 subjects ST:NUM_MALES for the infant stool portion of the study, 3 male subjects ST:NUM_FEMALES for the breast milk portion of the study, 6 female subjects; for the infant ST:NUM_FEMALES stool portion of the study, 3 female subjects #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN N/A SU:AGE_OR_AGE_RANGE We are blinded to this information SU:WEIGHT_OR_WEIGHT_RANGE We are blinded to this information SU:HEIGHT_OR_HEIGHT_RANGE We are blinded to this information SU:GENDER Male and female SU:HUMAN_RACE We are blinded to this information SU:HUMAN_ETHNICITY We are blinded to this information SU:HUMAN_TRIAL_TYPE Basic Research - Nutrition in Pregnancy SU:HUMAN_LIFESTYLE_FACTORS We are blinded to this information SU:HUMAN_MEDICATIONS We are blinded to this information SU:HUMAN_PRESCRIPTION_OTC We are blinded to this information SU:HUMAN_SMOKING_STATUS We are blinded to this information SU:HUMAN_ALCOHOL_DRUG_USE We are blinded to this information SU:HUMAN_NUTRITION New mother were randomized to either a placebo group, or a vitamin-D3 SU:HUMAN_NUTRITION supplemented group. SU:HUMAN_INCLUSION_CRITERIA Mother's need to have infants born > 35 weeks gestation, be in good health, and SU:HUMAN_INCLUSION_CRITERIA be exclusively breastfeeding SU:HUMAN_EXCLUSION_CRITERIA non-breastfeeding; we are blinded to other potential exclusion criteria SU:SPECIES_GROUP Homo sapiens #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - M5 Vitamin D Status:High | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100402 SUBJECT_SAMPLE_FACTORS - M6 Vitamin D Status:High | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100403 SUBJECT_SAMPLE_FACTORS - M2 Vitamin D Status:Low | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100404 SUBJECT_SAMPLE_FACTORS - M3 Vitamin D Status:Low | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100405 SUBJECT_SAMPLE_FACTORS - M1 Vitamin D Status:Low | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100406 SUBJECT_SAMPLE_FACTORS - M4 Vitamin D Status:High | Sample source:Maternal Breast Milk MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100407 SUBJECT_SAMPLE_FACTORS - Pos_S3 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100409 SUBJECT_SAMPLE_FACTORS - Pos_S1 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100410 SUBJECT_SAMPLE_FACTORS - Pos_S5 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100411 SUBJECT_SAMPLE_FACTORS - Pos_S4 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100412 SUBJECT_SAMPLE_FACTORS - Pos_S6 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100413 SUBJECT_SAMPLE_FACTORS - Pos_S2 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Positive; RAW_FILE_NAME(Raw_Filename)=22100414 SUBJECT_SAMPLE_FACTORS - Neg_S3 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100424 SUBJECT_SAMPLE_FACTORS - Neg_S1 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100425 SUBJECT_SAMPLE_FACTORS - Neg_S5 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100426 SUBJECT_SAMPLE_FACTORS - Neg_S4 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100427 SUBJECT_SAMPLE_FACTORS - Neg_S6 Vitamin D Status:High | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100428 SUBJECT_SAMPLE_FACTORS - Neg_S2 Vitamin D Status:Low | Sample source:Infant Stool MS Ionization Mode=Negative; RAW_FILE_NAME(Raw_Filename)=22100429 #COLLECTION CO:COLLECTION_SUMMARY Given that the authors still are blinded to assigned study groups from the CO:COLLECTION_SUMMARY larger clinical trial, the samples were selected based on 3-month circulating CO:COLLECTION_SUMMARY maternal vitamin D levels and were not directly related to the supplementation CO:COLLECTION_SUMMARY in the larger clinical trial. A total of six mother-child dyads were selected CO:COLLECTION_SUMMARY based on serum vitamin D levels. According to the NIH, vitamin D sufficiency can CO:COLLECTION_SUMMARY be confirmed by serum 25-D concentrations of ≥20 ng/mL (50 nmol/L) (35). Three CO:COLLECTION_SUMMARY dyads were selected by sufficient maternal serum vitamin D (25-D >45 ng/mL), CO:COLLECTION_SUMMARY while the other three dyads were chosen by deficient maternal serum vitamin D CO:COLLECTION_SUMMARY (25-D <20 ng/mL). The mothers were all in good general health and the infants CO:COLLECTION_SUMMARY were all between the ages of 1-3 months. At the three-month follow up visit, the CO:COLLECTION_SUMMARY mother expressed breast milk in a hygienic fashion into a container as per study CO:COLLECTION_SUMMARY protocol, and an infant stool was collected from a diaper. Samples were freshly CO:COLLECTION_SUMMARY collected in the early morning and stored during the AM research clinic visit. CO:COLLECTION_SUMMARY Breast milk (n=6) and stool samples (n=6) were collected from mother-child CO:COLLECTION_SUMMARY dyads. We analyzed feces from 2 female and 1 male infant from mothers with CO:COLLECTION_SUMMARY sufficient vitamin D and 2 male and 1 female infants from mothers with CO:COLLECTION_SUMMARY insufficient vitamin D status. CO:COLLECTION_PROTOCOL_ID This study was approved by the Medical University of South Carolina (PRO CO:COLLECTION_PROTOCOL_ID #0050609), and the methods have been previously reported CO:SAMPLE_TYPE Milk #TREATMENT TR:TREATMENT_SUMMARY Exclusively breastfeeding mothers in good general health and their infants (≥ TR:TREATMENT_SUMMARY 35 weeks’ gestation) were enrolled in the parent trial (6), and written TR:TREATMENT_SUMMARY consent was obtained for participation. In this study, mothers were randomized TR:TREATMENT_SUMMARY to either placebo or 400, 2400, or 6400 IU vitamin D3/day for 6 months. No other TR:TREATMENT_SUMMARY vitamins were supplemented. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All samples were processed using ice cold methanol. Breast milk samples were SP:SAMPLEPREP_SUMMARY treated with an equal volume of ice-cold methanol (1:1 v/v methanol). Tubes were SP:SAMPLEPREP_SUMMARY centrifuged at 12,000 x g for 5 min to pellet any solids and the cell-free SP:SAMPLEPREP_SUMMARY supernatant was used for downstream analysis. Infant stool samples were weighed SP:SAMPLEPREP_SUMMARY and 100 mg of feces was added into 2 mL fast prep-tubes (MP Biomedical SP:SAMPLEPREP_SUMMARY #MP115076200) harboring 0.1 g of 1.4 mm ceramic beads (MP Biomedical Lysing SP:SAMPLEPREP_SUMMARY Matrix D #116540434); similar to previously published work (37). To each tube, a SP:SAMPLEPREP_SUMMARY 1 mL volume of ice-cold methanol and water (1:1, v/v) was added and the tubes SP:SAMPLEPREP_SUMMARY were homogenized on a Benchmark “Beadbug” 6 Microtube Homogenizer (Stellar SP:SAMPLEPREP_SUMMARY Scientific, #BS-BEBU-6) at 4.0 m/s for 20 seconds for two cycles. Tubes were SP:SAMPLEPREP_SUMMARY centrifuged at 12,000 x g for 5 min to pellet any solids and cell-free SP:SAMPLEPREP_SUMMARY supernatant was used for downstream analysis. SP:PROCESSING_STORAGE_CONDITIONS On ice #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The reverse-phase chromatographic separation for the non-targeted metabolomics CH:CHROMATOGRAPHY_SUMMARY measurement was performed using a Luna C18(2) and Security Guard C18 analytical CH:CHROMATOGRAPHY_SUMMARY and guard column combination described above, and using a MPA solution CH:CHROMATOGRAPHY_SUMMARY consisting of water that contained 0.1% formic acid, a MPB solution consisting CH:CHROMATOGRAPHY_SUMMARY of acetonitrile that contained 0.1% formic acid, and a NW solution composed of a CH:CHROMATOGRAPHY_SUMMARY mixture of acetonitrile:Water (1:1, v:v). The mobile phase flowrate was 0.080 CH:CHROMATOGRAPHY_SUMMARY mL/min, the autosampler tray was chilled to 15°C, and the column oven was CH:CHROMATOGRAPHY_SUMMARY heated to 40°C. The gradient elution program was specified as follows: 0-2 min, CH:CHROMATOGRAPHY_SUMMARY 5% MPB; 2-25 min, 5-90% MPB; 25-30 min, 90% MPB; 30-31 min, 90-5% MPB; and, CH:CHROMATOGRAPHY_SUMMARY 31-40 min, 5% MPB; and at 40.01 min a Stop command is specified, and there is a CH:CHROMATOGRAPHY_SUMMARY 40.4 min duty cycle for each injection. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Phenomenex Luna C18 (100 mm x 1 mm, 3-micron, 100 angstrom Pore) CH:SOLVENT_A water that contained 0.1% formic acid CH:SOLVENT_B acetonitrile that contained 0.1% formic acid CH:FLOW_GRADIENT described in method above CH:FLOW_RATE 0.080 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Horvath Lab AN:OPERATOR_NAME Thomas Horvath AN:DETECTOR_TYPE Orbitrap Fusion #MS MS:INSTRUMENT_NAME Thermo Fisher Scientific Orbitrap Fusion MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Non-targeted metabolomics experiments were performed using positive mode MS:MS_COMMENTS acquisitions for maternal breast milk sample extracts. The heated electrospray MS:MS_COMMENTS (H-ESI) ionization source parameters for the Orbitrap Fusion MS were specified MS:MS_COMMENTS in the Xcalibur-based acquisition method as follows: application mode: small MS:MS_COMMENTS molecule; method duration: 39.5 minutes; ionization mode polarity, positive mode MS:MS_COMMENTS and negative mode; probe spray voltage, static at +3,500 V (positive mode); gas MS:MS_COMMENTS mode, static; sheath gas (arbitrary units), 25; auxiliary gas (arbitrary units), MS:MS_COMMENTS 5; sweep gas (arbitrary units), 0; ion transfer tube temperature, 275°C; and, MS:MS_COMMENTS vaporizer temperature, 75°C. Global MS acquisition parameters were specified as MS:MS_COMMENTS follows: infusion mode, liquid chromatography; expected LC peak width (s), 30; MS:MS_COMMENTS advanced peak determination, false; mild trapping, false; default charge state, MS:MS_COMMENTS 1; enable Xcalibur AcquireX method modification, false; and, internal mass MS:MS_COMMENTS calibration, Easy-IC™. The acquisition parameters for the HRMS/HRMS MS:MS_COMMENTS acquisition method used for the reverse-phase chromatographic method, for both MS:MS_COMMENTS positive and negative mode ionization methods, was specified as follows: MS:MS_COMMENTS detector type, Orbitrap; Orbitrap resolution, 120,000 (at m/z 200); mass range, MS:MS_COMMENTS normal; use quadrupole isolation, true; scan range (m/z), 100-650; RF lens (%), MS:MS_COMMENTS 60; AGC target, standard; maximum injection time mode, custom; maximum injection MS:MS_COMMENTS time (ms), 50; Microscans, 1; data type, profile; polarity, positive and MS:MS_COMMENTS negative for each method; source fragmentation, disabled; and, use Easy-IC™, MS:MS_COMMENTS true. Dynamic exclusion filtering was enabled with the following parameters MS:MS_COMMENTS specified: exclude after n times, 1; exclusion duration (s), 6; mass tolerance, MS:MS_COMMENTS ppm; low, 10; high, 10; exclude isotopes, true; perform dependent scan on single MS:MS_COMMENTS charge state per precursor only, false; and, exclude within cycle, true. Apex MS:MS_COMMENTS detection filtering was enabled with the following parameters specified: MS:MS_COMMENTS expected peak width (FWHM, s), 10; desired apex window (%), 30. Intensity MS:MS_COMMENTS threshold filtering was enabled with the following parameters specified: filter MS:MS_COMMENTS type, intensity threshold; intensity threshold, 5.0e4. The ddMS2 OT HCD based MS:MS_COMMENTS MS2 scan function was enabled with the following parameters specified: isolation MS:MS_COMMENTS mode, quadrupole; isolation window (m/z), 2; isolation offset, off; activation MS:MS_COMMENTS type, HCD; collision energy mode, stepped; HCD collision energies (%), 15, 25, MS:MS_COMMENTS and 35; detector type, Orbitrap; Orbitrap resolution, 30,000 (at m/z 200); mass MS:MS_COMMENTS range, normal; scan range mode, auto; AGC target, standard; maximum injection MS:MS_COMMENTS time mode, custom; maximum injection time, 54 ms; Microscans, 1; data type, MS:MS_COMMENTS profile; and, Use Easy-IC™, true. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area (Ion Counts) MS_METABOLITE_DATA_START Samples M5 M6 M4 M2 M3 M1 Factors Vitamin D Status:High | Sample source:Maternal Breast Milk Vitamin D Status:High | Sample source:Maternal Breast Milk Vitamin D Status:High | Sample source:Maternal Breast Milk Vitamin D Status:Low | Sample source:Maternal Breast Milk Vitamin D Status:Low | Sample source:Maternal Breast Milk Vitamin D Status:Low | Sample source:Maternal Breast Milk Cluster of Tris(1-chloro-2-propyl) phosphate_RT1 864588700 680278000 751887700 571039500 489216200 431853900 Tris(1-chloro-2-propyl) phosphate_RT1 864588700 680278000 751887700 571039500 489216200 431853900 Tris(2-chloropropyl) phosphate_RT1 864588700 680278000 383537600 571039500 489216200 431853900 Dichlorophen 2145937 2480947 3241653 2876417 3036430 3414680 [(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetic acid 674271 900169 Missing Value 1241341 Missing Value Missing Value Cluster of 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 430847000 618471700 384194200 400692200 392467200 393796700 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 430847000 618471700 384194200 400692200 392467200 393796700 Mono-2-ethylhexyl phthalate_RT2 428903400 616425700 380277000 397792900 389019700 390147200 Diethyl phthalate_RT2 407446200 381260300 353134600 377110400 364986500 364465100 Emmotin A_RT2 23401340 237211800 31059480 23582250 27480550 29331690 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone_RT2 1944011 2045974 3916859 2899520 3447219 3649228 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one 405502100 379214600 349217900 374210800 361538900 360815600 Cluster of D-Pyroglutamic acid 174248100 61495200 278801600 182302100 135158700 228140300 D-Pyroglutamic acid 173046900 59896500 274682700 177965800 134128900 227050300 Pyroglutamic acid 171834500 59565440 271544300 175798100 132629900 223579000 N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1 45578100 12006690 127281100 50887170 36937520 62552970 L-Glutamine_RT1 44365520 11675620 124142300 48719270 35438220 59081300 Asn Ala Asp Ser Ser_RT1 172510800 59871580 275540600 179675100 133481900 223579000 Glu Asp Thr Glu_RT1 173723100 60202690 278679200 181843200 134981400 227050300 Pregabalin 44890400 12968190 124264500 49178180 35615850 60171030 N-Methyl-N-(2-{2-[2-(methylamino)ethoxy]ethoxy}ethyl)amine 1737449 1623654 3261030 2626797 1676888 4561315 L-Homoserine 1212578 331081 3138862 2167901 1499265 3471631 Cluster of Di(propylene glycol) butyl ether 240864600 248481600 270217900 256021600 266642300 271814600 Di(propylene glycol) butyl ether 235626900 242589200 261547800 248999400 258545900 263225000 Di(propylene glycol) tert-butyl ether 224243300 230558700 247269400 236316600 244882600 249162900 4-Methylnonanoic acid 11153180 11947910 13528670 12362890 12950130 13853900 Hallacridone 4899800 5376661 7802407 6176086 7038202 7552875 4Z-Hepten-2R-ol 11383680 12030430 14278410 12682830 13663510 14062490 2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT3 16621120 17922980 22948790 19705230 21760000 22651690 2-Ethyloctanoic acid 22536860 23978360 27807070 25045730 26613630 27916370 Cluster of .alpha.-D-(+)-Talose 4117138000 4074104000 5768205000 4394834000 4375709000 4585790000 .alpha.-D-(+)-Talose 1009556000 1039464000 1467446000 1132845000 1147625000 1198782000 Levoglucosan 997738600 1028412000 1453361000 1120970000 1136199000 1187072000 D-Galactose 1010734000 1040818000 1470614000 1134623000 1149479000 1201093000 Lactose 4070580000 4035133000 5697257000 4343323000 4323587000 4531235000 4-O-.beta.-Galactopyranosyl-D-mannopyranose 4082397000 4046189000 5711336000 4355204000 4335005000 4542942000 Sucrose 4115954000 4072753000 5765039000 4393058000 4373855000 4583484000 .beta.-Gentiobiose 4086244000 4043311000 5720448000 4360582000 4341731000 4549181000 2.alpha.-Mannobiose 4069401000 4033786000 5694092000 4341550000 4321727000 4528928000 Glucosamine 695670200 709177200 985105200 767117600 774926100 806633600 Turanose 4102959000 4060341000 5747785000 4379400000 4360582000 4569465000 Galactinol 4083571000 4047539000 5714510000 4356974000 4336862000 4545257000 D-Mannose 2485907000 2529858000 3599846000 2741982000 2751355000 2888399000 Dimethyl fumarate 487058400 524457600 759539500 578159600 597350100 629306800 Glucosylisomaltol_RT1 33559570 26562190 53691510 37852780 38849170 40539480 2-Hydroxyadipic acid 810390400 820485800 1155746000 893107800 896414600 933586900 3-Deoxyarabinohexonic acid_RT1 522497600 515006800 707907500 554685900 550276000 569474200 Galactosamine 509501800 502602100 690654800 541033200 536995900 555456300 3-Aminoadipic acid 300889400 317883400 465090700 352074600 359419100 378129500 Dimethyl D-malate 811569300 821838200 1158913000 894884500 898268800 935896100 3-(Methoxycarbonyl)but-3-enoic acid 996560500 1027060000 1450195000 1119192000 1134346000 1184762000 3-b-Galactopyranosyl glucose 3072842000 3006721000 4243896000 3222359000 3187382000 3344161000 5-Hydroxymethyl-2-furaldehyde_RT1 186168800 206574100 294449200 226085100 237930200 251176800 Starch acetate_RT1 16839600 9531176 26356510 19035360 20005610 20253870 2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT1 318907000 328767300 494612800 372886900 381278700 400693900 2'-Hydroxy-.beta.-naphthoflavone 203008000 216105200 320805500 245120400 257936200 271430500 2'-Hydroxy-.alpha.-naphthoflavone 317729200 327414300 491447200 371110100 379424500 398383900 Dianthoside_RT1 219728100 233136300 348140600 263938100 276779500 291715900 7-(4-Methoxyphenyl)-2,4-pteridinediol 16719960 17031020 27334990 18817440 18843550 20285610 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone 488236300 525810200 762705100 579936000 599203800 631617500 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1476350000 1490396000 2132396000 1609139000 1603728000 1689620000 4'-Hydroxy-.alpha.-naphthoflavone 827230200 830017800 1182101000 912143100 916421500 953838900 D-Sorbose 708666500 721580800 1002357000 780771200 788206200 820651600 4-[(2-Furanylmethyl)thio]-2-pentanone 12995540 12404790 17251990 13652850 13280440 14018650 3'-Hydroxy-.alpha.-naphthoflavone 1013398000 1036592000 1476551000 1138229000 1154351000 1205016000 Cluster of 3.alpha.,6.alpha.-Mannotriose 40642610 50554540 62834920 49150810 48426110 54712040 3.alpha.,6.alpha.-Mannotriose 21206500 22610770 31307220 26266120 25194660 29764960 Maltotriose 21206500 30641770 31307220 26266120 25194660 29764960 Gentianose 17519650 18412040 24635290 21570150 20303770 24450650 Starch acetate_RT2 14822510 23495880 22535450 16616190 16580490 17451820 Isoglobotriaose (iGb3) 22133270 22859910 33627590 27838660 26954700 31945860 Panose 14273330 16772760 22816210 17072830 16085770 19822620 4,6-Dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one 4882192 5852201 10502970 6675648 7285217 8067771 Dianthoside_RT2 3686835 12229720 6671918 4695975 4890889 5314319 N-Oxyclozapine 7859938 6087147 10811390 10765810 10868940 12123250 Erlose 32782690 44467400 52023540 38384980 37557160 42588750 6-Hydroxywarfarin 18509350 27694640 29207360 21312170 21471390 22766160 (5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid 30180530 31708900 45563090 34688910 33871520 37744510 1,2,3-Benzenetriol_RT2 3686835 4198739 6671918 4695975 4890889 5314319 beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose 2333574 3323192 4949768 3288922 3051349 4271697 4-(4-Amino-3-nitrobenzyl)-2-nitrophenylamine Missing Value 8030979 Missing Value Missing Value Missing Value Missing Value 5-Nitro-2-(2-pyridinyl)-1H-benzimidazole 1195355 1653460 3831049 1979676 2394334 2753452 3.alpha.,4.beta.-Galactotriose 29095840 40268650 45351620 33689010 32666270 37274440 Junipediol A 8-glucoside 21487120 27929580 29515770 25402320 25055100 26821640 [(E)-3-Acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate 11546780 10285890 17483320 15461800 15759840 17437570 3-Galactosyllactose 17960160 29002490 29488140 21768820 20976660 25136940 Tepraloxydim 6933171 5838011 8491020 9193289 9108901 9942348 Gly-Gly-Gly-Gly-Gly-Gly 4613612 4447878 8992290 6268498 6650927 7495221 Cluster of DL-Phenylalanine 15756530 6396383 31681820 26273620 15716050 21200540 DL-Phenylalanine 15756530 6396383 31681820 26273620 15716050 21200540 2-Amino-1-phenylethanol 2701802 772857 8183338 6461782 3575306 8465383 Ethyl 2-aminobenzoate 13054720 5623531 23498510 19811850 12140750 12735140 Cluster of 2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)- 577239900 1561529000 1912137000 1604372000 658312100 1924834000 2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)- 1556211 2764657 9580067 3516461 4892307 9624717 PGF2alpha dimethyl amide 153116600 159834100 179020600 162359500 171340500 185346900 4-Fluorosalicylic acid 261564400 1229454000 1485443000 1268489000 281859200 1483086000 2-Chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide 135857700 145914000 183793000 152299400 161139500 189295600 5-(4-Chlorophenyl)-2-furaldehyde_RT2 155691700 160262200 191046600 162688600 169820800 199816100 2-(Chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-ol 287257300 1257211000 1542092000 1298519000 316755300 1541991000 N-(2-Chlorophenyl)-1,3-thiazol-2-amine 8616991 12506080 24138170 14124790 17881670 24283010 4-(3-Chlorophenyl)-1,3-thiazol-2-amine 6814898 7944680 17331470 8901161 10725030 17915080 3-Amino-N-(4-chlorophenyl)-3-thioxopropanamide 13646740 18446600 33329780 21525700 25782810 32934100 7-(Chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one 28772160 33128060 54085380 34267700 39630900 55852930 6-Hydroxychlorzoxazone 64788460 67981950 106368600 68153620 78998490 111154700 4-Amino-2-fluorobenzoic acid 6728593 9313080 12643830 10028970 11974110 12711420 2-Chloro-6-(trifluoromethyl)benzyl alcohol 103865200 109454200 135546900 112229500 118572300 138804500 4-Chloro-2-(trifluoromethyl)benzyl alcohol 1829448 2808673 9348106 3355434 5334945 9304014 N-{5-[(2-Amino-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazol-2-yl}-N-methylamine 124211000 130316300 142958000 132384400 137618400 148099000 6-Aminosaccharin 3326700 5188988 13394660 6001354 8740138 13596380 3-Chloro-4-methylbenzenesulfonamide Missing Value Missing Value 1552208 Missing Value 381775 1349311 (2-Biphenyl)dicyclohexylphosphine 109411400 115055700 140164500 117034900 125075600 144803800 Dimethipin 97689660 101340500 124884400 103001200 108410700 128456200 2-Amino-4,6-dihydroxypyrimidine 254835800 1220142000 1471683000 1258459000 269712200 1469339000 norpropoxyphene 10024680 12752200 19186770 13867200 16221290 17441810 Farnesylcysteine Missing Value Missing Value 1286924 Missing Value Missing Value Missing Value (2S)-N-tert-Butyl-3-[4-(2-methoxyphenyl)piperazino]-2-phenylpropionamide 58956 2613973 2940944 740382 5248210 2888652 BW 245C 8558043 12121750 21197230 13384400 17069310 22176010 (+)-Setoclavine 17671350 14806860 10233080 12752510 14462430 11897960 Methyl 4-chloro-1H-indole-3-acetate 32100490 30564650 46657400 30047710 32954970 50455330 19R-hydroxy-PGA2 525303600 1501123000 1805472000 1543902000 578830400 1815164000 6,8-Dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydroisochromen-1-one 61061240 68924580 116913700 73375160 86991240 121572200 (1aR,2Z,4aR,6S,7S,7aR,8S,9R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-1a,4a,5,6,7,7a,8,10,11,11a-decahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxiran]-4(1H)-one 458827800 1429395000 1736072000 1469655000 496529200 1747171000 m-Fluorobutyrylfentanyl 1829448 2808673 8128490 3355434 5051509 8959699 15-keto-PGE2 507632300 1486549000 1796672000 1531408000 556727500 1804529000 19(R)-Hydroxyprostaglandin B2 503259200 1477307000 1764033000 1519664000 551173300 1772023000 14-Deoxy-12-hydroxyandrographolide 452072000 1421835000 1722107000 1461497000 486659700 1732648000 14-Epiandrographolide 419971200 1391039000 1674016000 1431192000 452488200 1680934000 PGD3 175160400 183649000 219811100 186598200 198953600 228529900 6-keto PGE1 361997300 1333035000 1612060000 1374526000 392487900 1613151000 11-dehydro TXB2 376372400 1344403000 1616243000 1383441000 402462900 1619700000 19R-hydroxy-PGB2 285464500 1254327000 1535587000 1294214000 312485000 1536080000 Andrographolide 407952900 1379976000 1650477000 1420821000 441052500 1655235000 15(R),19(R)-Hydroxyprostaglandin E2 316461900 1281075000 1554601000 1318482000 338402300 1558094000 PGG2 263393900 1232265000 1493210000 1271844000 286879700 1491739000 Lipoxin A5 142173800 154340300 181205400 159636000 168852500 186706800 8-iso-15-keto-PGE2 230752700 242359700 282116200 248452100 258141400 290784700 17-trans-Prostaglandin E3 284361500 1250509000 1507942000 1288435000 305446900 1507638000 5-(Allylamino)-1,3,4-thiadiazole-2(3H)-thione 228923100 239550700 273988100 245096700 253089700 281825200 4-Amino-3-fluorobenzoic acid 261564400 1229454000 1484324000 1268489000 281686000 1482051000 [(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetic acid 10644350 13602280 17899840 13867200 18190730 17441810 5-(4-Carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid 220727700 229607300 264216500 234585000 241920000 273342700 4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT2 6755946 7560342 13965600 8160772 9868990 14521540 Ile-His-Lys 276879200 1246186000 1512698000 1282699000 301760900 1511978000 D17, 6-keto PGF1a 256665000 1222951000 1479810000 1261816000 274763600 1478300000 4-Acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid 19500800 17615540 18361570 16107950 19513930 20857650 Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl- 125420500 132275100 150661500 135739600 140656900 156553600 [(1S,2R,4aR,8aR)-1-Hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2,3-dimethyloxirane-2-carboxylate 8558043 12121750 20772310 13384400 17025620 21671110 Cluster of Triethyl phosphate 43362620 47927780 56944550 50687820 52842150 56183650 Triethyl phosphate 43189330 47670830 56295790 50213270 52343990 55336110 1-(Dimethylamino)-3-(1-naphthyloxy)-2-propanol 43362620 47927780 56944550 50687820 52842150 56183650 gamma-Glutamyl-beta-aminopropiononitrile 40326700 44069180 51568410 46315630 48083420 50880350 3-methyl-N-2-naphthylbutanamide 3035923 3858624 5376117 4372194 4758690 5303297 L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 2862617 3601645 4727345 3897623 4260568 4455752 Cluster of Hexamethylcyclotrisiloxane_RT1 23645310 447843100 Missing Value 40981550 47229040 65584120 Hexamethylcyclotrisiloxane_RT1 23645310 447843100 Missing Value 40981550 47229040 65584120 (E)-1-Propenyl 1-(propylthio)propyl disulfide_RT1 Missing Value 414043900 Missing Value Missing Value Missing Value Missing Value Cluster of 13-OxoODE_RT3 16205110 11557590 17360660 9142677 30734870 846435 13-OxoODE_RT3 15451620 11532290 16922990 9074731 28589360 846435 (.+/-.)13-HpODE_RT3 16205110 11557590 17360660 9142677 30734870 846435 9,12-Octadecadiynoic acid 3186165 1052272 6005375 2437611 10299970 24740 12-oxo-13-hydroxy-9-octadecenoic acid_RT4 12265450 10480010 10917610 6637125 18289400 821696 Cluster of Pantoprazole 119690900 125269400 264101600 104401200 101491300 122486400 Pantoprazole 84058660 119782700 103368200 64295110 76854400 80050000 Felodipine 14562970 4860376 41015850 11669020 7390508 20285630 1-(2,4-Dimethoxyphenyl)-1H-pyrrole-2,5-dione 33364600 4118142 130648400 32308370 23046150 28146120 1-Formyl-L-tryptophan 5274031 1503867 6071515 2868611 2747280 3662193 5-Methyl-4-(phenoxymethyl)-3-isoxazolecarboxylic acid 26828890 2190209 125134400 29679880 19588800 24802670 L-Glutamine_RT2 23696250 911788 119695900 27137270 17363600 21448340 Methyl [3-(trifluoromethyl)anilino]acetate 3132645 1278420 5438330 2542615 2225198 3354322 Triazophos 1729710 1241652 4657561 3109155 1974896 2992480 SULFAMETER 31916860 2784468 124815800 30420960 20803790 25112670 1-Nitro-2-phenoxybenzene 4728653 1037558 3808879 2328723 2008958 2853783 Ethyl 2,4-dihydroxy-3-quinolinecarboxylate 3483551 1227332 5832873 3252348 2612774 4409532 N-(1,3-Dioxolan-2-ylmethoxy)benzimidoyl cyanide 26283520 1723900 122871700 29139990 18850480 23994260 2-(Methylsulfanyl)-9H-pyrimido[4,5-b]indole 27725180 2605429 127791400 30929520 20714710 26666280 4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine 4186568 2259687 8797752 3254216 3350137 4610720 3-Imidazo[2,1-b][1,3]thiazol-6-ylaniline 8348839 2826718 8327170 3891739 4210030 4876845 sn-glycero-3-Phosphoethanolamine 2587267 812112 3175694 2002728 1486875 2545911 2-Propynyl 1H-purin-6-yl sulfide 30231960 2839718 125210300 29765740 20820970 24791800 SULFAMONOMETHOXINE 1471076 493537 2414739 643424 1093422 852291 5'-Methylthioadenosine_RT1 3067082 252674 785290 429532 877182 351750 5'-phosphoribosyl-a-N-formylglycineamidine 833427 826433 2000381 1859535 848997 1128858 N-Acetyl-9-O-lactoylneuraminic acid 76634900 118002900 97946670 62056270 73885120 77408170 Boc-(R)-.alpha.-(4-bromobenzyl)proline 29332 54636 733757 195598 110702 450983 2,3,5,6-Tetrafluoro-4-hydrazinopyridine 2141385 225446 633185 325996 522083 307872 Cluster of D-Tryptophan 7435289 3086964 7093578 8601093 6848352 16793830 D-Tryptophan 7435289 3086964 7093578 8601093 6848352 16793830 Indolelactic acid 3313249 1438486 3396992 3988855 3248348 7926713 Phenylalanyl-Glycine 4122041 1648479 3696588 4612239 3600004 8867109 Cluster of D-Glucarate Missing Value 618159400 25404720 981293 1433444000 21122 D-Glucarate Missing Value 618159400 22999010 981293 1433444000 21122 Diketogulonic acid Missing Value Missing Value 7441251 727639 Missing Value 21122 2-Phenyl-1,3-thiazolidine-4-carboxylic acid Missing Value 618159400 10212140 368563 585650100 Missing Value 3-Methyl-1,2,3,4-tetrahydro-8-quinolinesulfonamide Missing Value 618159400 15557760 253655 1433444000 Missing Value Citric acid Missing Value 618159400 22363400 727639 1433444000 21122 N-(Ethoxymethanethioyl)benzamide Missing Value Missing Value 6113369 368563 Missing Value Missing Value Isosorbide Mononitrate Missing Value Missing Value 4369209 612730 Missing Value 21122 [(2-Oxo-2-phenylethyl)sulfanyl]acetic acid Missing Value 618159400 7170813 114909 585650100 Missing Value Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate Missing Value Missing Value 5447054 253655 Missing Value Missing Value Mucic acid Missing Value Missing Value 3072043 114909 Missing Value Missing Value Dehydroascorbic acid Missing Value 618159400 16885620 612730 1433444000 21122 Aconitic acid Missing Value Missing Value 6774932 612730 Missing Value 21122 Cluster of Simvastatin 4'-methyl ether 680687400 589581800 565582200 541588300 519380400 587217300 Simvastatin 4'-methyl ether 54942960 56443830 67589880 59724840 65709820 69827590 Glycodeoxycholic acid 646827000 550205900 515173100 499170400 473760700 536934500 5-trans Latanoprost 21082900 17067550 17180050 17306790 20090110 19544100 Chenodeoxyglycocholic acid_RT5 19865810 15785030 14766780 15447820 18026580 17090930 2,3-Dihydroxybenzonitrile 1217096 1282498 2413263 1858984 2063547 2453164 Cluster of N-Acetylneuraminic acid_RT1 12615000 5751213 16231840 6223552 15287190 9072310 N-Acetylneuraminic acid_RT1 12615000 5751213 16231840 6223552 15287190 9072310 N-Succinyl-L,L-2,6-diaminopimelate_RT1 1457609 3029377 4601344 Missing Value 4010165 1790780 Glutamyl-Tyrosine_RT1 11157390 2721834 11630490 6223552 11277030 7281530 Cluster of 1-Monopalmitin 78532960 24334710 43441630 26527510 101680000 109495000 1-Monopalmitin 78532960 24334710 43441630 26527510 101680000 109495000 18-oxo-nonadecanoic acid 69523650 21880030 38623450 24408000 88995490 88070490 Cluster of 12,13-EpOME 18745610 8423726 16308310 12815660 25081910 14651570 12,13-EpOME 18745610 8423726 16308310 12815660 25081910 14651570 9-HpOME(7E) 14289860 6859858 12174310 9707742 17308740 10079010 11Z-octadecen-9-ynoic acid 4455767 1563868 4134002 3107909 7773164 4572552 Cluster of PyroGlu-Lys-Lys 2246410000 2511746000 637128300 2764029000 849715600 2366006000 PyroGlu-Lys-Lys 1013650000 915922500 637128300 1447676000 779577100 684299300 16-phenoxy tetranor PGF2.alpha. methyl amide 51999500 58865550 635830 680077900 70252700 85310900 Gln Lys Lys Missing Value Missing Value 635830 614949300 114685 453027 Caffeine_RT1 1013650000 915922500 636492000 832727000 779462400 683847100 2-Methylglutaric acid_RT3 1180760000 1216229000 Missing Value 1866142000 Missing Value 1252012000 Dimethyl succinate_RT3 Missing Value Missing Value Missing Value 614915600 Missing Value Missing Value AM1172 Missing Value 320728700 Missing Value 614915600 Missing Value 344835500 Veratramine_RT1 1013650000 1236651000 636492000 832727000 779462400 1028683000 Lys Gln Lys Missing Value Missing Value 635830 33642 114685 453027 Cluster of Glycerol 1-myristate 17851500 11095100 7989177 8135508 17194130 9161338 Glycerol 1-myristate 17851500 11095100 7989177 8135508 17194130 9161338 Muricatacin 14033050 8761314 5092221 6301801 13110380 6372983 Cluster of 3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate_RT2 6122774 3463594 3746754 4819183 10842180 5156569 3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate_RT2 6122774 3463594 3746754 4819183 10842180 5156569 PC(16:0/2:0) 4901560 3325407 3691295 4754271 10165350 4659883 LysoPE(0:0/20:4(8Z,11Z,14Z,17Z)) 1221213 138187 55461 64911 676829 496683 Cluster of Mono-2-ethylhexyl phthalate_RT1 257887500 374975 1057252 191401000 173689600 174988500 Mono-2-ethylhexyl phthalate_RT1 257887500 374975 1057252 191401000 173689600 174988500 1,4-Dibutyl benzene-1,4-dicarboxylate_RT1 257627200 Missing Value Missing Value 190722600 172810800 174050000 Benzoquinoneacetic acid_RT1 260348 374975 1057252 678553 878727 938240 Cluster of Jervine_RT1 215452800 1337573 1117931000 184284800 194720400 82532870 Jervine_RT1 41393160 1337573 1117931000 47226240 65752190 82532870 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT2 174059600 Missing Value 1035038000 137058700 128968400 Missing Value Lagodeoxycholic_RT3 Missing Value Missing Value 1035038000 Missing Value Missing Value Missing Value Garcinoic acid_RT2 1328238 1337573 1030009 49108 735134 561692 O-Desmethylvenlafaxine 40064910 Missing Value 81862770 47177160 65017070 81971240 Cluster of 2-Linoleoylglycerol 1802007 3270909 516502 630119 5684897 2257336 2-Linoleoylglycerol 1802007 3270909 516502 630119 5684897 2257336 Pregnanetriol 1546112 2792299 446290 630119 4712249 1450320 Myristoyl-L-carnitine 255893 478610 70213 Missing Value 972650 807017 Cluster of (R)-4-Dehydropantoate_RT1 1607917000 919325900 781025000 886863700 Missing Value 1397729000 (R)-4-Dehydropantoate_RT1 1607917000 919325900 781025000 886863700 Missing Value 1397729000 Methyl 4-oxo-2-pentenoate_RT1 969658900 919325900 781025000 886863700 Missing Value 824968100 2-Amino-4-ethoxy-3-hydroxybutanoic acid_RT1 638258300 Missing Value Missing Value Missing Value Missing Value 572760000 Cluster of N-Acetylputrescine_RT1 6696114 400964200 361265900 11666580 13266870 16522410 N-Acetylputrescine_RT1 6696114 400964200 361265900 11666580 13266870 16522410 6-Aminohexanamide_RT1 Missing Value 392575000 343794400 Missing Value Missing Value Missing Value Cluster of 3'-Sialyllactose 1359413000 640653900 400624400 498501200 427774700 507554300 3'-Sialyllactose 263610900 316283300 261942100 302087700 276562000 352404100 Dimethomorph 57160470 53161170 89619610 68634750 72414670 85894750 Parecoxib 278375900 270976700 315442700 285710300 285811400 312575600 Decamethylcyclopentasiloxane 56967940 53161170 88876650 68080400 71837130 85761970 6'-Sialyllactose 42202810 98468130 35375510 84457670 62588150 125590000 1,9-Dideoxyforskolin 1260049000 489023900 275629500 345408400 292771600 296068800 S-Propyl 1-propanesulfinothioate_RT2 221215800 217815100 225823600 217075500 213396500 226681100 6-Methoxyguanine 221408300 217815100 226566200 217630100 213974200 226813600 Prostaglandin E2 ethanolamide 961063000 229998900 25798610 102265300 57108030 42449070 17-Acetoxygrindelic acid 1182281000 447814600 251621800 319340800 270504600 269130000 CAY10415 278183400 270976700 314700300 285156200 285233900 312443100 Cluster of Pentaethylene glycol 244575200 239491800 241027000 237794900 235058900 245438700 Pentaethylene glycol 240964100 236195700 239158000 234774200 233121500 242828000 2,5-Dimethyl-3,4-diphenyl-2,4-cyclopentadien-1-one_RT1 244575200 239491800 241027000 237794900 235058900 245438700 Glycerol tripropanoate_RT1 1749384 1663183 1298377 1517414 1366856 1392923 Cluster of Acetylcarnitine 34338320 124338400 86731170 99955980 79009500 104981400 Acetylcarnitine 23814560 82014090 23597920 36342460 29871030 44387250 Teucrin A_RT1 31841360 121782200 83669630 96975690 76009760 101867500 Ornithine 8026818 39768110 60071690 38339740 46138750 57480250 6-Methyl-3,10-dimethylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate_RT1 8026818 39768110 60071690 60633210 46138750 57480250 Tetramethyl 7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate 10523740 42324210 63133250 41319960 49138510 60594080 N-Desmethyldanofloxacin 1605807 2051650 3485786 24559160 2433364 3169052 L-Proline 6421010 37716460 56585930 36074070 43705380 54311210 Chidamide 8917938 40272590 59647510 39054320 46705120 57424990 N-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(p-tolyl)methanesulfonamide 6421010 37716460 56585930 58367550 43705380 54311210 Trp Ala Asp 4102734 4607765 6547353 5245894 5433096 6282851 Ile-Ser-OH Missing Value Missing Value Missing Value 22293510 Missing Value Missing Value 5-Amino-2-oxopentanoic acid 1605807 2051650 3485786 2265667 2433364 3169052 Cluster of (3R,5S)-5-(Furan-3-yl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione_RT2 75791510 181156400 92007220 125450300 187824100 143212900 (3R,5S)-5-(Furan-3-yl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione_RT2 8975669 42723440 23686410 37908850 53928780 40569720 Fucosyllactose 66815870 138433200 68320770 87541510 133895300 102643100 6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose 8975669 42140540 22045420 32570540 53212090 39341810 2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-carboxamide 53502 3480161 2544715 6927700 4300535 3558736 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin 8922169 39243280 21141700 30981140 49628280 37011000 GLUCITOL-4-GUCOPYANOSIDE 53502 2897251 903729 1589376 3583835 2330813 7-hydroxymethotrexate 7240799 37311910 17314500 27555120 44252610 32552170 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl- 7294301 40792060 19859220 34482830 48553140 36110890 L-Propionylcarnitine_RT2 Missing Value 7116677 Missing Value Missing Value 42045 320438 Di-n-octyl phthalate_RT2 300606100 288770700 249155800 Missing Value 288176500 258883900 BENZYLBUTYLPHTHALATE_RT3 5972714 6761341 164564900 8659881 11162120 170849100 Butyrylcarnitine 1859098 11227500 1682092 5491292 7028742 6060412 Cluster of 4-Formyl-3-(formylmethyl)-4-hexenoic acid 9265765 8326685 14147740 11841600 14013180 15304420 4-Formyl-3-(formylmethyl)-4-hexenoic acid 8496708 7075081 11364270 9923950 11766210 12234360 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel- 9076256 7650409 12640280 11006390 13224910 13714380 Ethyl salicylate 8353781 6966624 11161410 10024700 12119470 12134200 Methyl 4-methoxybenzoate 7774231 6391293 9885409 8942254 10660760 10654180 N-((2-Hydroxy-3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetyl)isoleucine 662166 767321 1869938 1284174 1613418 2159591 3-Acetyl-2,5-dimethylfuran_RT1 579545 575326 1276007 1082448 1458705 1480015 Lys-Trp-Lys 686441 1059606 2189545 1715933 2092263 2390483 Trp Lys Lys 7881127 6875580 10798950 9575745 11294320 11564640 Bursin 82621 191995 593931 201727 154714 679575 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 722472 683788 1478860 981690 1105451 1580179 N-Desmethyltamoxifen 7856858 6583287 10479340 9143983 10815480 11333750 3-Acetamidophenol Missing Value Missing Value Missing Value 2149344 8301974 Missing Value 4-Bromo-3-ethoxy-5-methylisoxazole_RT1 428266300 264852500 Missing Value Missing Value 234299300 129064100 Lewis A trisaccharide_RT1 6747821 5049058 Missing Value Missing Value 7071796 7862415 Myristoyl-EA 26920070 Missing Value Missing Value 2538336 Missing Value 90604 L-Valine_RT2 8088649 5563474 55818730 10520600 9318736 37006850 Creatine 30383670 44082060 32925500 22381950 29545670 45710810 Tris(2-chloropropyl) phosphate_RT2 110490900 83898870 42571640 68128260 59570610 46990380 Hexamethylcyclotrisiloxane_RT3 Missing Value Missing Value 444641800 Missing Value 423717300 Missing Value Pentapropylene glycol 8253667 9140178 11556620 10427340 10193440 11343160 Lewis A trisaccharide_RT2 Missing Value 6392416 6393398 5416793 7653753 9661191 Hexamethylcyclotrisiloxane_RT2 403024500 Missing Value Missing Value 431190600 Missing Value 439914000 2-Amino-2-ethylbutanoic acid 143839400 169536900 243328100 197141400 204348500 254770900 Tributyl phosphate 8410399 9004274 9668651 9578910 10278650 10785820 Hexaethylene glycol 31090870 29521180 25633970 27720710 25910340 25745270 LysoPC(16:0)_RT2 1966515 236306 399211 823236 1562505 803110 3-Cysteinylacetaminophen Missing Value Missing Value Missing Value Missing Value 2024749 Missing Value N,N-Dimethyldodecylamine N-oxide 6835401 Missing Value Missing Value 5617859 2376321 Missing Value 2,2',6,6'-Tetra-tert-butyldiphenylquinone Missing Value 218702700 Missing Value Missing Value Missing Value Missing Value Cluster of 9-OxoODE_RT1 1560405 1131259 5436115 1582872 3546819 1821843 9-OxoODE_RT1a 1560405 1131259 5436115 1582872 3546819 1821843 Sedanolide 719662 1104618 3223906 1104342 1830489 1821843 9-OxoODE_RT1b 1300452 1131259 3865587 1295515 2658075 1821843 13-OxoODE_RT1 1100697 26642 3782744 765885 2605074 Missing Value 13-HOTE_RT1 840744 26642 2212209 478529 1716329 Missing Value 7-Oxo-11-dodecenoic acid 259954 Missing Value 1570532 287356 888745 Missing Value Cluster of 4'-Methyl-3,4,5-trimethoxychalcone_RT2 73783060 265232000 466923500 266943400 261746000 121170800 4'-Methyl-3,4,5-trimethoxychalcone_RT2 6497261 198812500 55370630 201855400 195204200 49824780 BENZYLBUTYLPHTHALATE_RT2 Missing Value 162717900 Missing Value 161851900 152461400 Missing Value 2-Hydroxy-4-(octyloxyl)benzophenone 35699090 39877860 51691710 41617410 44627930 49386230 N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide 54399840 51720720 381571900 46884120 43439530 44237160 Nordentatin_RT1 19383140 213510900 425723400 220059300 218306400 76933680 L-Valine, N-[(1-pentyl-1H-indol-3-yl)carbonyl]-, methyl ester 29438550 28666840 364072400 25861120 24010970 24744650 5'-(Furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione_RT1 6497261 198812500 395742000 201855400 195204200 49824780 Hydroquinine 35935790 64761370 419443100 65864690 66753910 74569370 Piperolein B 54399840 51720720 41200140 46884120 43439530 44237160 Methyl 2-propenyl tetrasulfide 12885890 14698730 29981200 18204130 23102120 27108890 PE(16:0/0:0)_RT1 1098524 Missing Value 331936 1337881 4332074 701452 5'-Methylthioadenosine_RT2 837029 455835 2280982 1514696 1912189 1043331 9-OxoODE_RT4 12044800 Missing Value 9730354 6400556 17651820 Missing Value Diethyltoluamide 3360153 3711305 4494564 3812021 4228403 4530056 Cluster of L-Arginine 16013840 10338690 16994710 12043170 9931907 25247890 L-Arginine 16013840 10338690 16994710 12043170 9931907 25247890 DL-Arginine 6053150 7961970 4237307 4933074 4994292 8977029 PE(18:1(9Z)/0:0)_RT1 5340372 2059468 2159997 2880867 7054712 2922227 Pantothenic Acid 24017330 13954900 48244400 16668190 6724738 28778380 Hexamethylcyclotrisiloxane_RT4 67705000 72238140 70288030 71294720 73490860 68913230 PE(18:0/0:0) 2542548 24708210 1475320 1218742 3498147 4558891 Cluster of Gln Gln Asp 5266931 2393942 7451331 7310545 8492120 7607213 Gln Gln Asp 5266931 2393942 7451331 7310545 8492120 7607213 Glu Asn Gln 1153483 312624 2324531 1712592 2338878 2401991 Cluster of Tris(2-butoxyethyl) phosphate 6703345 9162545 14713630 11606790 14187070 15612460 Tris(2-butoxyethyl) phosphate 6639348 8723514 13156900 10636730 12704770 13948480 Vibsanin B 6703345 9162545 14713630 11606790 14187070 15612460 PC(O-10:1(9E)/2:0) 63995 439029 1556727 970063 1482289 1663987 L-Carnitine 51238920 94554620 51686200 80170590 71553820 86587500 L-Tyrosine 6047039 4042583 7478641 8226688 6414851 12364660 PE(18:1(9Z)/0:0)_RT2 2029285 4598950 298827 265061 1985981 1236875 Cluster of Netilmicin 24608740 24931340 26230380 25237880 25458640 25719020 Netilmicin 24608740 24931340 26230380 25237880 25458640 25719020 LysoPC(16:1(9Z)) 12628680 12733790 12899630 13027680 12954010 12851150 Cluster of Gly Thr Ser 375056500 356883500 494251300 536219300 358967900 328558700 Gly Thr Ser 5079278 8174708 1760455 1982772 2005014 808569 Glycerophosphocholine 358792200 336088700 483855000 528199900 351037000 320989400 maltotetraose 4747933 5028306 8449004 6013920 5869362 6428989 Gly Glu Gly Thr Glu_RT1 363270600 340286000 485802300 530205700 353098100 322129100 Asn Gln Gln 365072300 343001800 483855000 528199900 351037000 320989400 Thr Thr Trp 7037916 11569040 Missing Value Missing Value Missing Value Missing Value Laminaritetraose 9069352 8547385 10209460 7996689 7874372 7237556 N-Methyl-a-aminoisobutyric acid_RT1 757864 4655623 Missing Value Missing Value Missing Value Missing Value Asn Thr Gln Glu 358949000 336766900 484041000 528223100 351093300 321320900 Gly Ser Thr 4321414 3519080 1760455 1982772 2005014 808569 Gln Gln Asn 6280051 6913414 Missing Value Missing Value Missing Value Missing Value Ser Asp Arg Asp_RT1 156458 678657 185965 22786 56618 331660 Isovalerylcarnitine 179460 13572230 Missing Value Missing Value Missing Value 571750 Cluster of (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid_RT2 2765659 2303285 6144965 1392224 1313751 Missing Value (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid_RT2 2765659 2303285 6144965 1392224 1313751 Missing Value 8-hydroxy-9,11-octadecadiynoic acid_RT2 2765659 1903820 4633323 1392224 Missing Value Missing Value 9,12,13,TriHODE_RT2 Missing Value 399464 1511642 Missing Value 1313751 Missing Value 4-Bromo-3-ethoxy-5-methylisoxazole_RT2 42711580 36669160 306193000 14705880 28999940 313967900 3,5-Di-tert-butyl-2-hydroxybenzaldehyde 16347560 18031800 126555400 19318870 21897620 117846000 Dibutyl adipate_RT5 115247700 106235600 82276370 97443170 97931940 84924460 Cluster of Ser Val Asn Glu 5137818 4769109 10468070 6103731 6603514 7725669 Ser Val Asn Glu 5137818 4769109 10468070 6103731 6603514 7725669 Olmesartan 3616660 3636785 7273324 4399787 4578731 5283919 Cluster of Phosphocholine 253514700 390313400 389416200 392947600 507694700 465156100 Phosphocholine 252891400 388638000 387820400 392180400 506537700 460962700 Gln Asn 252929700 388787400 387837500 392203600 506877100 462283500 2-Propylthiazolo[4,5-c]quinolin-4-amine 623597 1675487 1596084 767253 1157242 4192511 Taurine 585042 1526341 1579088 744683 817702 2872519 4-[4-(Trifluoromethoxy)phenoxy]piperidine 38556 149147 16997 22572 339540 1319992 3-Amino-3-(4-fluorophenyl)propionic acid 253476300 390164300 389399100 392925100 507354800 463835200 L-Cystine 3710865 4051092 8851448 2952099 4942887 4243374 Di-n-octyl phthalate_RT1 1543285000 1526584000 1478326000 1518389000 1507601000 1507860000 Palmitoyl-EA 14695970 Missing Value Missing Value Missing Value Missing Value Missing Value Di-n-octyl phthalate_RT3 Missing Value Missing Value Missing Value 283422000 Missing Value Missing Value Cinnamyl alcohol_RT2 3111532 3861659 5172605 4116505 4783368 5033482 Adipic acid diisononyl ester_RT5 52269390 Missing Value Missing Value 51105030 52334160 47300600 3-Cyclohexyl-1,1-dimethylurea 286180600 281277400 302373100 296578900 299623500 300505800 6-Aminohexanamide_RT3 430651200 Missing Value Missing Value 367628100 367690300 Missing Value Cluster of Erucamide_RT3 Missing Value 5004760 Missing Value 3162389 Missing Value 380716500 Erucamide_RT3 Missing Value 2137760 Missing Value 3162389 Missing Value 380716500 Eicosanoyl-EA_RT3 Missing Value 5004760 Missing Value 3162389 Missing Value 380716500 Erucamide_RT2 Missing Value Missing Value 195448700 Missing Value Missing Value Missing Value Adipic acid diisononyl ester_RT3 242952800 260915100 Missing Value 271072500 Missing Value Missing Value Cluster of 2-Hydroxybenzene-1-carbothioamide 1570849000 1653016000 1912888000 1685266000 1743223000 1848076000 2-Hydroxybenzene-1-carbothioamide 1567831000 1649738000 1858751000 1681798000 1738892000 1843204000 1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol 3018112 3278179 4856657 3465792 4333373 4872446 2-Hydroxy-3-nitropropanoic acid 1567831000 1649738000 4026322 2514851 3408892 4072467 Ethyl 3-isothiocyanato-1H-indole-2-carboxylate 481433 Missing Value 50111050 950943 924480 799980 Cystamine 2536681 3278179 4026322 2514851 3408892 4072467 Lenticin 1037797 Missing Value 1364343 Missing Value Missing Value 700629 Cluster of Echinulin 10216700 6594870 5633394 6788320 1537696 5695305 Echinulin 10216700 6594870 5633394 6788320 1537696 5695305 AMC Arachidonoyl Amide 2043220 1246741 1150285 1175122 1537696 1144225 Tri(propylene glycol) butyl ether 3582179 4127172 4976464 4521822 4657003 5135353 Kynurenic acid 29883 2446099 550158 858067 129841 Missing Value LysoPC(16:0)_RT1 3046217 682429 2277101 2757824 6891005 2673168 Cluster of Uric acid 9527127 6218122 15608010 8638504 13061690 7053821 Uric acid 7889534 5618797 11167340 7360804 11122100 5711380 Mefloquine 9527127 6218122 15608010 8638504 13061690 7053821 Thr-His-OH 1637590 599324 4440661 1277703 1939580 1342440 Paraxanthine 364583 Missing Value 3330318 Missing Value 5824553 Missing Value Choline 57313120 31342550 34375130 15192450 20211930 25302810 Debrisoquin_RT2 1668445 1982878 6145923 2028574 2246578 5937152 Cluster of Roxindole 2620197 3655476 3444268 3070930 1698199 3784946 Roxindole 2620197 3655476 3444268 3070930 1698199 3784946 2-{Bis[4-(dimethylamino)phenyl]methyl}phenol 2154592 2728057 Missing Value 2027334 60567 Missing Value Cluster of Lys Leu Gln 37609070 36642200 37300150 37800040 36878310 35725010 Lys Leu Gln 37609070 36642200 37300150 37800040 36878310 35725010 cannogenin 16112510 16497190 19249190 18557800 19031430 18843820 Cluster of 6-Sialylgalactose 15523380 26130950 21323260 16726070 20529950 20648450 6-Sialylgalactose 15523380 26130950 21323260 16726070 20529950 20648450 Glutamyl-Tyrosine_RT2 2309618 4390551 6013860 3255024 5652830 5741055 Cluster of BENZYLBUTYLPHTHALATE_RT4 42871980 44358510 65352950 44765930 45789720 64626830 BENZYLBUTYLPHTHALATE_RT4 32989840 33776270 27618480 31807960 31705280 28315420 Nordentatin_RT3 42871980 44358510 65352950 44765930 45789720 64626830 trans-Cinnamoylcocaine_RT2 42871980 44358510 40781360 44765930 45789720 40661310 N-Isobutyl-3-methylbutanamide 277700000 241438600 217905500 242344800 229260700 221260000 Erucamide_RT1 226261400 251189000 Missing Value 261568500 293084200 Missing Value Adipic acid diisononyl ester_RT4 Missing Value 52674570 45778670 Missing Value Missing Value Missing Value Adipic acid diisononyl ester_RT2 Missing Value Missing Value 273291100 Missing Value 265232000 Missing Value Dibutyl adipate_RT2 Missing Value 491953500 457130200 493666600 Missing Value Missing Value Dibutyl adipate_RT1 Missing Value Missing Value Missing Value Missing Value 473693100 479047900 Adipic acid diisononyl ester_RT1 Missing Value Missing Value Missing Value Missing Value Missing Value 275569600 Theobromine 13737630 Missing Value 20586090 2546557 1108309 4011473 Cluster of 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid_RT2 28082350 32470960 34833910 35591970 36181610 34096330 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid_RT2 28082350 32470960 34833910 35591970 36181610 34096330 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 20361830 23806660 22692910 24908960 24645110 22522910 bk-MDDMA_RT2 7720514 8664294 12140980 10683010 11536490 11573430 N-Butyl-1H-1,3-benzodiazol-2-amine_RT2 4785506 5717202 11096280 6528926 6900371 10947350 4-Fluoro-DL-tryptophan 7943729 5753341 10313110 7056563 4963733 7893684 Oxybenzone 2154431 2370226 3767172 2880981 2853846 3648495 Cluster of PC(2:0/18:1(9Z)) 10688620 11333720 12045080 11907950 11468330 11737760 PC(2:0/18:1(9Z)) 10688620 11333720 12045080 11907950 11468330 11737760 PS(22:0/0:0) 5429088 5927545 6209259 6327669 6038586 5998093 PG(22:2(13Z,16Z)/0:0) 5259534 5406175 5835807 5580285 5429750 5739669 Dibutyl adipate_RT4 488979900 Missing Value Missing Value Missing Value Missing Value Missing Value Di(2-nonyl) phthalate_RT5 54077780 50047050 46404360 48769740 50437330 47286630 Debrisoquin_RT1 1637853 2271433 Missing Value 2537929 2832173 Missing Value Cluster of PC(18:2(2E,4E)/0:0)_RT1 17028390 18625410 19519860 18938190 19069810 19014320 PC(18:2(2E,4E)/0:0)_RT1 17028390 18625410 19519860 18938190 19069810 19014320 Digoxigenin monodigitoxoside 8172034 8738363 9527263 9033139 9142186 9342822 PC(2:0/16:0)_RT1 8856357 9887059 9992602 9905052 9927611 9671496 Cluster of 4-Hydroxybenzaldehyde Missing Value Missing Value 303538600 Missing Value Missing Value Missing Value 4-Hydroxybenzaldehyde Missing Value Missing Value 1663227 Missing Value Missing Value Missing Value Hippuric acid_RT2 Missing Value Missing Value 303538600 Missing Value Missing Value Missing Value Cluster of Caffeine_RT2 226581600 207266600 91932390 193969300 183827700 157395700 Caffeine_RT2 165287800 145964900 91932390 131694600 120649300 100075300 Veratramine_RT2 226581600 207266600 91932390 193969300 183827700 157395700 (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid_RT2 977869 25858 4301229 1718032 6845014 Missing Value 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT1 1809549000 1453610000 Missing Value 1312814000 1232197000 1231534000 L-Propionylcarnitine_RT1 49917 4744088 10938 28854 291025 620108 Cluster of Diethyl phthalate_RT1 285423 520478 112148700 606882 2114389 2727371 Diethyl phthalate_RT1 285423 520478 112148700 606882 2114389 2727371 Methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate_RT1 285423 520478 881490 606882 723730 1042335 Spiculisporic acid 7891509 7387952 8562329 7690581 8072954 8697797 Cluster of Trp Asn Ile 43924260 34462240 35973610 36596730 45100070 35836930 Trp Asn Ile 43924260 33202090 35973610 36596730 45100070 35836930 Gln Val Trp 4650897 2667325 2064657 2737340 2958849 2269254 Di(2-nonyl) phthalate_RT2 Missing Value Missing Value Missing Value Missing Value 263162000 Missing Value 6-Aminohexanamide_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 347049900 Creatinine 12187450 8673307 17453860 9144715 10190450 9845245 Estradiol 2581144 2893598 3662567 3249139 3669933 3616755 LysoPC(18:0) 3231908 4170863 1061743 3350950 2659441 1307837 Cluster of 5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one 2348546 2982774 5399585 3948423 4016692 5518933 5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one 2348546 2982774 5399585 3948423 4016692 5518933 Tranylcypromine_RT1 1638349 1909508 3595908 2644623 2553072 3642683 1-Methyl-4-(4'-hydroxystyryl)pyridinium cation 710197 1073266 1803677 1303802 1463618 1876252 Cluster of Scytonemin 6642046 6781943 7600801 6472227 7155964 8560449 Scytonemin 6642046 6781943 7600801 6472227 7155964 8560449 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one Missing Value 1974586 387196 644406 1949284 2348087 Cluster of Hippuric acid_RT1 345021800 392844900 125943000 288872200 411375800 417705900 Hippuric acid_RT1 345021800 392844900 125943000 288872200 411375800 417705900 3,5-Dichloroaniline 83240890 104513600 125943000 Missing Value 119379600 124801600 N-(4-Piperidinyl)cyclohexanecarboxamide 4839767 5197284 6647262 5739095 5968905 6396361 Cluster of 2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]-4-piperidinyl]- 29631 926954 1312590 1334115 2934126 2328984 2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]-4-piperidinyl]- 29631 926954 1312590 1334115 2934126 2328984 Pro Phe Met Thr Gly Missing Value 704342 560624 666725 1978839 1721897 Nicotinamide ribotide 29631 222612 751965 667390 955288 607086 Methyl aminolevulinate_RT2 224518200 209739900 159348400 198417800 192575600 167761100 (-)-N6-(2-Phenylisopropyl)adenosine 2607830 2614103 694178 1294030 2545570 1007851 BENZYLBUTYLPHTHALATE_RT1 150066900 Missing Value Missing Value Missing Value Missing Value Missing Value Monolaurin 3747963 3116127 266945 1239667 2682745 997285 3,7-Dihydroxy-9,11-eremophiladien-8-one 1561315 1669010 2379252 2160436 2294881 2293793 Sertraline 848162 Missing Value Missing Value Missing Value Missing Value Missing Value Abscisic alcohol_RT1 3736852 4068186 4575465 4231738 4462817 4583570 4,7-Dimethyl-1,3-benzothiazol-2-ylamine 6932775 7771082 9690459 8116138 8596212 9509528 Elaidamide 2567208 2717561 4021709 3695257 6761846 4177706 MG(18:1(11E)/0:0/0:0)[rac] 29158 671389 1751279 239510 2484597 3546979 C16 Sphinganine 2886252 1550481 1442386 2123574 2377840 2195720 Phytyl diphosphate 16678650 11296060 15512330 14061970 19399600 12894530 dodecanamide 6411190 6533157 8377801 7415860 7408544 8431480 bacteriohopane-32,33,34,35-tetrol_RT3 Missing Value Missing Value 33335190 Missing Value Missing Value Missing Value Dehydroxyzyleuton 2260101 2580442 2927275 2574677 2596702 2889636 N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 6940040 7289073 8424234 7836706 8413567 8317959 Armillarin 2961354 2802481 4760733 3120921 3414148 3993693 Acetal R 8238891 8927284 10338280 9492503 10001980 10597590 Di(2,6-dimethyl-4-heptyl) phthalate_RT3 Missing Value Missing Value 281247700 267095900 Missing Value Missing Value N-Hexadecanoylpyrrolidine 1099218 2033360 Missing Value Missing Value 2822714 2589660 Diepomuricanin A_RT1 Missing Value Missing Value 5595040 Missing Value Missing Value Missing Value Di(2-nonyl) phthalate_RT4 253725800 Missing Value Missing Value Missing Value Missing Value 279840700 12-amino-dodecanoic acid 14568410 16492520 20167480 18264410 19530650 20233870 Hexacosanedioic acid_RT2 832555200 843532200 Missing Value 797214300 765579500 778860100 PE(18:2(9Z,12Z)/0:0)_RT1 13832090 10787380 6376853 8796245 18263370 8528131 3-Ethyl-1,2-benzenediol_RT2 8530022 9370096 10949320 9770060 10285890 10810530 Vaccenic acid_RT2 8218906 8002768 9778442 8566316 8985214 10102950 Erucamide_RT4 14005710 15432910 Missing Value 13457280 Missing Value Missing Value Chaetoglobosin N_RT2 7063734 8825140 Missing Value 8878331 9576964 Missing Value PE(P-16:0/0:0) 572727 6734284 17744 Missing Value 1351386 811059 Rolliacocin Missing Value Missing Value Missing Value 33736280 4308314 Missing Value Mayolene-17_RT2 Missing Value Missing Value 8480901 Missing Value Missing Value Missing Value Cluster of Docosahexaenoylglycine 772514 1139843 3023425 1447029 1872467 2627734 Docosahexaenoylglycine 469336 738695 2294801 921232 1352824 1749820 Lys-Lys-Lys 244970 245339 1161643 334152 624619 779779 Oxybutynin 527544 894504 1861782 1112877 1247847 1847956 Lys Lys Thr 303178 401149 728623 525796 519642 877916 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 5434116 6182646 8886768 7019132 7227059 8317082 Hexacosanedioic acid_RT4 159249400 144122400 125523600 Missing Value 140896800 126477000 Osmundalin_RT2 Missing Value 3728545 1536507 3160469 5752406 3884836 Hydroxypropionylcarnitine 977160 1392391 1839789 1288120 572406 679908 1-(2-Pyrimidinyl)-3-piperidinamine 2047970 2654642 3395586 2700441 2894227 3232153 Chaetoglobosin N_RT1 Missing Value Missing Value Missing Value 22507 44534 1914378 PE(18:2(9Z,12Z)/0:0)_RT2 3222080 3665105 938144 1312740 4290051 2646775 Galacto-N-biose 2086528 2749322 5701318 3480772 3881203 4580350 Lactose 6-phosphate 250264 Missing Value 1453294 618293 112620 401133 Auxin b_RT2 Missing Value 1761124 1770424 Missing Value 2016500 Missing Value Tridodecylamine 20329240 8496662 1969082 7774077 3922325 2439919 Hexacosanedioic acid_RT3 Missing Value Missing Value Missing Value 137602700 Missing Value Missing Value PC(7:0/O-8:0)_RT1 Missing Value 4165001 244351 Missing Value 1327038 919069 Dihydro-3-(1-octenyl)-2,5-furandione Missing Value 112289 928676 280925 2206581 Missing Value N-methyl hexanamide 3362249 3842014 4993799 4264045 4482997 4875630 Succinyladenosine 513448 1240946 1905824 1574667 1156120 832305 Cytidine 2'-phosphate 7806426 Missing Value 8833798 4134973 9588370 3420015 Elaidic carnitine_RT3 Missing Value 305139200 Missing Value Missing Value 358108900 199627100 Hexapropylene glycol monobutyl ether 1558515 19969750 54399720 25364810 38985990 66766960 Methylisoeugenol 2525218 3759858 5247415 3925215 4384880 4887260 Di(2-nonyl) phthalate_RT1 Missing Value 262705900 Missing Value Missing Value Missing Value Missing Value Corossolone_RT2 Missing Value Missing Value 33437830 Missing Value Missing Value Missing Value Cluster of N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 3670941 7008505 3851987 2887647 1910382 5861628 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 3670941 7008505 3851987 2887647 1910382 5861628 Niacinamide 2929391 7008505 3851987 1628988 1910382 3982076 N-Succinyl-L,L-2,6-diaminopimelate_RT2 741551 Missing Value Missing Value 1258660 Missing Value 1879553 (9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid_RT2 1946988 1031959 2946578 2089793 2423485 2968868 PC(O-6:0/O-6:0)_RT1 110218000 109213300 76046330 89881240 68048190 88050480 PC(13:0/0:0)_RT2 311737 745040 27019 131277 1377835 253054 alpha-hydroxysalmeterol 32437070 32528940 32277840 32206830 32011090 32097670 DG(14:0/0:0/18:3n6)_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 137055100 2-Amino-5-methylhexanoic acid 115361600 123884100 144168300 133721600 141966700 142404100 Hexapropylene glycol 3107927 3717680 4302854 3805493 3917324 4320043 1,8-Octanedithiol_RT3 43327640 46192890 46801310 47140400 50934910 45195240 5-Chloro-2-hydroxy-3-nitrobenzoic acid Missing Value Missing Value 5340155 4806981 Missing Value Missing Value Elaidic carnitine_RT1 Missing Value 59700580 Missing Value Missing Value 114516800 161029100 DG(18:3(6Z,9Z,12Z)/17:2(9Z,12Z)/0:0)[iso2] 991298300 988767800 1332245000 994173700 1030670000 1360559000 N-Methylglycine N,N-dimethylamide 668992 1002958 2772275 1129064 1420655 2569650 N-Butyl-1H-1,3-benzodiazol-2-amine_RT1 2063177 2313661 Missing Value 1883271 3149073 Missing Value Gentamicin_RT1 9896562 9958397 12918850 10122750 11085480 12171150 S-Propyl 1-propanesulfinothioate_RT1 266374900 262507000 Missing Value 262411900 Missing Value 280042900 Faradiol laurate 147146 Missing Value 843282 67319 2174397 4769098 Ser Thr Asn Glu 21671380 20341660 60213200 33449910 25737050 35689760 Asp Gln Ala Asp 9561320 3184070 14266560 8678699 10363970 6097335 3-hydroxyoctadecanoylcarnitine_RT4 288836700 Missing Value 70013290 321649800 Missing Value Missing Value 1,2-tetracosanediol 24479150 Missing Value Missing Value Missing Value Missing Value Missing Value Furaneol 4-glucoside_RT1 Missing Value 1431119 334150 1138289 2443047 1702074 Ethyl cellulose 998678 1091491 1017573 1023153 894117 1202975 Cluster of (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT5 28700730 12902880 3163149 7043195 5922861 3978921 (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT5 15725180 1441552 Missing Value 7043195 5922861 Missing Value Jervine_RT2 28700730 12902880 3163149 7043195 5922861 3978921 Sorbitan oleate_RT1 1488350 Missing Value Missing Value 1865758 Missing Value 99567 Pro Lys Lys 26449770 26716220 25589820 25595050 24887530 28466170 Dibutyl disulfide_RT2 79606500 88194930 114317900 95373100 95798250 115515000 (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT2 95423690 47611300 8248042 26136580 16103670 20269530 Gentamicin_RT2 511910 674327 1450541 925556 1054802 1290695 Methyl 2-chloro-4-pyridinecarboxylate 9148471 8803926 16754870 10876780 10748310 12836360 Muricin H_RT1 Missing Value Missing Value 666434000 Missing Value Missing Value Missing Value 11Z-Octadecenylcarnitine_RT2 21727770 Missing Value 136743400 95504720 Missing Value Missing Value 4-Chlorobenzoic acid 19497370 18418070 16094160 16971870 15991730 17048550 L-Fuculose_RT2 Missing Value Missing Value 544142900 Missing Value Missing Value Missing Value Cassiastearoptene 3001259 3595323 3258181 1966271 4651173 2941219 N-Methylporphyroxine 12133720 Missing Value Missing Value Missing Value Missing Value Missing Value Palmitoylserotonin 1068979 1197299 2703410 1198862 1741773 3379548 12-HOME(10E) 199328 251278 981343 694647 965801 1168104 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid 2095472 Missing Value 31223 2143022 Missing Value 293263 12-Hydroxy-12-octadecanoylcarnitine_RT5 Missing Value Missing Value Missing Value Missing Value Missing Value 44168100 C14 sphingosine 40976510 Missing Value 157588 13174100 457273 954884 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 1326898 1459385 2417509 1543980 1998335 2135909 Dibutyl disulfide_RT1 16482910 18317770 40927140 23458140 25205150 34124390 6-Hydroxypentadecanedioic acid_RT2 1613222000 Missing Value Missing Value Missing Value Missing Value 432949700 (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT4 4837185 1305994 Missing Value Missing Value 1997624 Missing Value Butyl (S)-3-hydroxybutyrate glucoside_RT2 Missing Value 66315020 48390130 Missing Value 60067930 52899040 6-Keto-decanoylcarnitine 72846410 26323720 1858921 6501971 6758060 6265918 Glycerol tripropanoate_RT3 Missing Value 121742100 Missing Value Missing Value Missing Value Missing Value Tridihexethyl 2321494 Missing Value 16954 2192630 Missing Value 191692 C19 Sphingosine-1-phosphate 417191600 320970400 398073400 374885200 501769600 360879000 Desmethyl frovatriptan Missing Value 9595131 5310511 8711531 9779924 5855935 Ser Asp Arg Asp_RT2 536078 327241 1026339 815583 1349649 1062253 (25R)-11alpha,20,26-trihydroxyecdysone 2705566 2680960 4354148 2319020 4143727 2769473 Sorbitan oleate_RT2 Missing Value Missing Value Missing Value 1431247 Missing Value Missing Value PA(O-20:0/13:0)_RT1 Missing Value Missing Value 39600450 Missing Value Missing Value Missing Value 3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid 484203 560482 709928 664986 713594 861989 N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate 209532 Missing Value Missing Value 2080009 Missing Value 19985 Barbatoflavan 1591498 2931096 Missing Value Missing Value Missing Value 1666109 Glycerol tripropanoate_RT4 138531400 Missing Value Missing Value Missing Value 106178000 Missing Value S-Propyl 1-propanesulfinothioate_RT3 Missing Value Missing Value 279512100 Missing Value 264417900 Missing Value Pranoprofen_RT3 6354927 9001654 12616790 10053690 11032360 11501870 Butyl (S)-3-hydroxybutyrate glucoside_RT1 2035743 2004699 1348818 1735357 1421719 1377406 Pipercitine 24700480 Missing Value Missing Value Missing Value Missing Value Missing Value Citracridone I 44892520 35199610 17195090 28506830 24005440 21151250 6-Hydroxypentadecanedioic acid_RT5 248752400 169872300 59475450 126129500 101931900 73637380 3,5-Dichlorobenzoic acid 39942890 42143590 Missing Value 51332000 53028250 53419670 Glycerol tripropanoate_RT2 Missing Value Missing Value 94705060 109505600 Missing Value 107750500 (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 33644580 Missing Value Missing Value Missing Value Missing Value Missing Value 2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT1 36579490 49776280 17952760 18188010 21464150 19358450 N,N-Diethyltryptamine 1819204 2170841 2550727 2267884 2403875 2505808 Thr Asn Ala Asp 1898998 1615203 2759723 1716857 2082328 2454417 Euphol 14165150 Missing Value Missing Value Missing Value Missing Value Missing Value L-Histidinol 332653900 360757800 485609200 384587600 411255700 466957300 5-Amino-2,4-dichlorophenol 110377100 106060700 108787100 105344900 106337300 112739300 (+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT1 Missing Value 446711600 245995600 384786100 Missing Value 312471300 Emedastine 10561160 4488759 867827 2738035 1621055 1438669 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol_RT2 Missing Value Missing Value Missing Value Missing Value Missing Value 2678595 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one 901358 1268293 1952276 1485024 1775860 1842306 (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside 2613833 2427445 1656409 1988658 1844788 2003920 Lamioside 5662402 4766591 5882136 3134110 4150074 3245492 Panaxatriol 6599970 Missing Value Missing Value Missing Value 1779137 Missing Value Dibutyl adipate_RT3 3380279000 3208393000 2655957000 3086184000 2923842000 2804054000 (+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 4491209 18248180 50863040 31483540 44252800 74166260 (+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT3 2922169 Missing Value Missing Value Missing Value Missing Value Missing Value 7alpha,8alpha-Dihydroxycalonectrin 6643329 6213563 10536180 9449079 10324210 7997225 Thioguanine 68004570 44608820 64778440 40718860 59724320 38056480 6-Hydroxypentadecanedioic acid_RT1 Missing Value 999883600 Missing Value Missing Value Missing Value Missing Value S-Propyl 1-propanesulfinothioate_RT4 13193990 15583060 17393160 16654890 17643540 16923100 Cluster of Dopamine glucuronide 15234490 13013770 17021790 14864660 144132200 156641300 Dopamine glucuronide 15234490 13013770 17021790 14864660 18503520 15006550 Thr-Ala-OH 15234490 13013770 17021790 14864660 144132200 156641300 5-(4-Chlorophenyl)-2-furaldehyde_RT1 46891020 54749290 86361150 Missing Value 66650870 79168760 (+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT2 584655500 Missing Value Missing Value Missing Value 341413300 Missing Value Phe-Thr-Lys 471037 222112 904068 602269 1229301 629363 (+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT4 Missing Value 73548260 35146280 58133080 54357330 41512630 Oleyl alcohol 29528120 4560664 Missing Value 23686 Missing Value 18490 ergosteryl oleate Missing Value Missing Value 83057660 Missing Value 35980400 74948920 N-Acetyl gemifloxacin 7383646 2418260 6764029 5267787 4913570 6753039 N-(1-Naphthyl)ethylenediamine 2325356 2821357 60493300 45464950 4306002 9433105 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT1 921605900 927377500 916610700 944424600 Missing Value Missing Value 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde_RT2 Missing Value Missing Value 114171600 95416880 100279500 111781100 PC(4:0/18:1(9Z)) 1789184 2227489 3413724 2562553 2966353 2878562 Ibopamine 97338810 115376100 Missing Value Missing Value 105245500 1486103 8,8-Dimethoxy-2,6-dimethyl-2-octanol 258529 224304 1568698 842844 1179075 1393841 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 7685845 8100265 8878244 8387686 8596202 8972752 3-Phenylpropyl acetate_RT1 92598150 55315580 35012980 39700490 34051850 37371680 DL-10-hydroxy stearic acid_RT1 146258500 123025600 86494380 102231000 94846380 97639260 PA(O-16:0/O-16:0) Missing Value Missing Value 27600320 Missing Value Missing Value Missing Value 13'-Carboxy-alpha-tocotrienol 2876932 2792373 4196863 1965818 4724553 4097170 4-Chloro-5-fluoro-2-nitrophenol 21397960 25024510 46648790 7830617 35183380 48996440 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-pentyl- 579498 771790 1321915 811443 1078131 1376051 1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol_RT3 Missing Value 140053700 Missing Value Missing Value Missing Value Missing Value (8'R)-Neochrome 52663820 Missing Value Missing Value Missing Value Missing Value Missing Value N-(2-Hydroxyethyl)-morpholine_RT5 66532280 60319800 54062820 60094910 58192990 Missing Value DMAPP (ammonium salt) 1030892 203495 1866078 1435342 1963003 2085254 Butyl (S)-3-hydroxybutyrate glucoside_RT3 99362040 Missing Value Missing Value 70965070 Missing Value Missing Value S-Farnesyl Thioacetic Acid 501021 806646 832925 988310 966136 1243356 1-Isothiocyanato-7-(methylthio)heptane 2244093 2988730 4146234 2497828 3457757 5172821 PC(16:0/4:0) 4069061 4383749 6455967 5711712 5653463 5887984 1-Propenyl propyl disulfide_RT2 10691170 11893570 13312140 13237240 14647500 13241910 6-Hydroxypentadecanedioic acid_RT3 Missing Value Missing Value 331946100 712164100 527304100 Missing Value 4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT1 227055300 223866900 Missing Value Missing Value 261802300 Missing Value 2-Heptylbenzothiazole_RT2 Missing Value Missing Value 138078300 150228700 Missing Value 146294100 D-Leucine_RT4 Missing Value Missing Value Missing Value Missing Value Missing Value 55021320 Calycanthidine 663539800 147393100 12384620 56395880 25476780 16917640 Arachidonyl carnitine 136148 Missing Value 39806 23012 Missing Value 511004 Chenodeoxyglycocholic acid_RT2 Missing Value Missing Value 146258800 143580300 167445400 Missing Value (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT2 329684000 Missing Value Missing Value 314482700 Missing Value Missing Value Methomyl 71376880 66693980 90313930 51483890 65320810 58898850 (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan_RT2 1016549 1989938 31891 959948 591537 2800103 3-Chlorophthalic anhydride 307220800 282766200 Missing Value 263335500 252074200 232449300 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT1 Missing Value Missing Value 1920574 2663994 Missing Value 1937533 4-Ethyl-2-heptylthiazole_RT1 787844500 739835100 575617200 701134500 671042200 606041200 10-Nitrooleic acid_RT1 397214 110099 316509 132160 993867 Missing Value Sulforhodamine B 37589540 Missing Value 30859740 Missing Value Missing Value Missing Value N(8)-Acetylspermidinium_RT2 Missing Value 43269500 43565770 43950220 46631130 43731590 Chenodeoxyglycocholic acid_RT1 61119670 51882130 68753770 53237100 56124950 67161780 1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol 142308 100583 532328 161878 231553 537073 Hexanoylcarnitine 64171 3426950 170725 888729 813816 1204106 (3S)-3,6-Diaminohexanoate 1277260 1243125 1141915 594875 736701 1183156 3,4-Dihydroxy-tamoxifen 2817890 Missing Value 2141714 2320275 Missing Value Missing Value Isomyristic acid 235154 177476 853892 221837 958549 903155 2-Heptylbenzothiazole_RT3 194374400 172874100 Missing Value Missing Value 142161300 Missing Value (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one 28428 226577 949350 326660 246601 712088 Violet-leaf aldehyde Missing Value 245957 995299 109898 39174 840692 8-HpODE_RT2 2066955 Missing Value Missing Value Missing Value 536623 Missing Value 3'-O-Aminopropyl-25-hydroxyvitamin D3 115070400 Missing Value Missing Value 122807700 119795300 2756540 3-(Aminocarbonyl)benzoic acid_RT2 72879770 69085960 58575230 67115420 65849360 59024830 D-erythro-Sphingosine C-15 1593967 Missing Value Missing Value 263529 Missing Value Missing Value PC(0:0/18:1(9Z)) 6709574 7391482 10494400 7888494 8822544 9160362 Lys-Asn-Lys 138904 494689 941456 365217 620115 1045106 Levocabastine_RT1 824020 209868 567557 481778 1386484 424498 4,5alpha-Dihydrocortisone Missing Value 149240400 Missing Value Missing Value Missing Value Missing Value Hexacosanedioic acid_RT1 Missing Value Missing Value 762457300 Missing Value Missing Value Missing Value 15-HETE-DA 2103090 1490733 1117003 704973 708860 760308 Bensulfuron-methyl 491978 385185 1447750 248967 385620 412497 2-Heptyl-4,5-dimethylthiazole_RT2 119347300 113154300 79858800 105555400 99139960 84800170 Dolichyl diphosphate_RT2 531720 Missing Value 811120 1213007 680939 725801 Brassilexin 69715820 66332710 63928790 55996490 56801800 64047590 Oleic acid (d5) 3995723 2827910 2471456 2250666 1860101 2372475 2-Chloro-5-hydroxypyridine 10817290 10606960 11252290 9785530 9326792 11968430 Maleic acid homopolymer_RT2 Missing Value 25594600 34082820 29831370 31826860 31764650 Dimethyl succinate_RT4 148229800 138250600 Missing Value 131565700 127921100 Missing Value Asterosterol Missing Value 263146400 201937900 Missing Value Missing Value 220076200 Paramethasone 1686317 1618331 1539818 1338519 1196441 1284114 Ethylene brassylate 1770298 2025043 2685733 2104243 2415765 2525565 N-Acetylneuraminate 9-phosphate Missing Value 261509 1179892 619608 940069 1219722 6-methyl-5-heptenoic acid 2013284 2399885 3452173 2825195 2880298 3460598 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT3 Missing Value 315077100 275956000 Missing Value 310868400 288702900 5-Chloro-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid 14746790 Missing Value 18288050 Missing Value 16442170 18079040 Sphingosine 1-phosphate 105630500 Missing Value Missing Value Missing Value Missing Value Missing Value 1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl- 106642500 93273240 117343000 98932700 94992800 93229930 Ethyl 5-(naphthalen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate 1429365 767716 1363642 842371 466929 982739 2-Pyridinemethanamine, N-[[4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]- 14119350 10684380 7497864 10930030 8625747 9791173 2-Benzoyl-N-methylhydrazinecarbothioamide 237640 138615 1065469 117174 314425 241847 Dehydroisocoproporphyrinogen 3334054 29075120 3512687 2654654 6704464 11025180 PyroGlu-Phe-Lys 66367240 70292050 154646300 92054200 99826020 110715000 Lactapiperanol C 55083690 28640630 9508912 14826940 11806630 12979060 5-Fluorouridine monophosphate Missing Value 25046 336054 103827 165691 535761 Olsalazine 86484600 91543490 103122500 95820760 104611400 104729800 1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol_RT4 159729600 Missing Value Missing Value Missing Value Missing Value Missing Value 2-Amino-5-chloro-3-nitropyridine Missing Value 14171480 12228330 13466000 12563660 12976150 Mukonine_RT1 73693670 90718920 Missing Value Missing Value Missing Value Missing Value FENBUTYRAMIDE 2817240 3454524 5494688 4083091 4580360 5175991 Ambonic acid 318598 Missing Value Missing Value 1803018 Missing Value Missing Value Codisterol 38595100 Missing Value Missing Value 100382 Missing Value Missing Value 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol 146301500 Missing Value Missing Value 141557900 Missing Value Missing Value 2-(1-Hydroxycyclopentyl)-2-phenylacetic acid 12339040 9336782 11249830 7650761 Missing Value 11524220 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 Tris(1-chloro-2-propyl) phosphate_RT1 0.986 0.99 0.99 1 1 FALSE CASNO:13674-84-5 C 9H 18Cl 3O 4P 326 19.06 Tris(1-chloro-2-propyl) phosphate_RT1 0.986 0.99 0.99 1 1 FALSE CASNO:13674-84-5 C 9H 18Cl 3O 4P 326 19.06 Tris(2-chloropropyl) phosphate_RT1 0.98 0.99 0.99 1 1 FALSE CASNO:6145-73-9 C 9H 18Cl 3O 4P 326 19.05 Dichlorophen 0.744 0.76 0.95 0.77 FALSE CASNO:97-23-4 C 13H 10Cl 2O 2 268 19.06 [(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetic acid 0.713 0.84 0.82 0.02 FALSE CASNO:131317-46-9 C 11H 11NO 3S 2 269 19.05 Cluster of 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 0.98 0.99 0.99 1 0.95 FALSE CASNO:1962-75-0 C 16H 22O 4 278.2 24.22 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2 0.98 0.99 0.99 1 0.95 FALSE CASNO:1962-75-0 C 16H 22O 4 278.2 24.22 Mono-2-ethylhexyl phthalate_RT2 0.962 0.99 0.99 0.99 0.95 FALSE CASNO:4376-20-9 C 16H 22O 4 278.2 24.22 Diethyl phthalate_RT2 0.867 1 0.98 0.71 0.95 FALSE CASNO:84-66-2 C 12H 14O 4 222.1 24.22 Emmotin A_RT2 0.796 0.99 0.99 0.95 FALSE INCHIKEY:GRTATZFIZSZURL-GXTWGEPZSA-N C 16H 22O 4 278.2 24.22 5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone_RT2 0.795 1 0.98 0.66 FALSE HMDB:HMDB29226 C 12H 14O 4 222.1 24.22 (R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one 0.789 1 0.53 0.98 0.95 FALSE HMDB:HMDB38318 C 8H 7NO 3 165 24.22 Cluster of D-Pyroglutamic acid 0.979 1 0.98 1 0.99 FALSE CASNO:4042-36-8 C 5H 7NO 3 129 1.74 D-Pyroglutamic acid 0.979 1 0.98 1 0.99 FALSE CASNO:4042-36-8 C 5H 7NO 3 129 1.74 Pyroglutamic acid 0.962 1 0.98 1 0.99 FALSE CASNO:98-79-3 C 5H 7NO 3 129 1.75 N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1 0.961 1 0.98 1 0.98 FALSE CASNO:383417-47-8 C 5H 10N 2O 3 146.1 1.74 L-Glutamine_RT1 0.896 1 0.98 1 0.98 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 1.74 Asn Ala Asp Ser Ser_RT1 0.845 0.9 0.66 0.99 FALSE INCHIKEY:LHULOIZWLWPPNB-WYCDGMCDSA-N C 17H 28N 6O 11 492.2 1.75 Glu Asp Thr Glu_RT1 0.798 0.51 0.68 0.99 FALSE INCHIKEY:MAJLCMHDRHDZBT-AXNWQNLUSA-N C 18H 28N 4O 12 492.2 1.75 Pregabalin 0.792 1 0.68 0.98 FALSE CASNO:148553-50-8 C 8H 17NO 2 159.1 1.74 N-Methyl-N-(2-{2-[2-(methylamino)ethoxy]ethoxy}ethyl)amine 0.792 1 0.68 0.64 FALSE CASNO:22366-98-9 C 8H 20N 2O 2 176.2 1.74 L-Homoserine 0.72 0.98 0.64 FALSE CASNO:672-15-1 C 4H 9NO 3 119.1 1.74 Cluster of Di(propylene glycol) butyl ether 0.979 1 0.99 1 1 FALSE CASNO:29911-28-2 C 10H 22O 3 190.2 16.53 Di(propylene glycol) butyl ether 0.979 1 0.99 1 1 FALSE CASNO:29911-28-2 C 10H 22O 3 190.2 16.53 Di(propylene glycol) tert-butyl ether 0.958 1 0.99 0.98 1 FALSE CASNO:132739-31-2 C 10H 22O 3 190.2 16.53 4-Methylnonanoic acid 0.795 1 0.99 0.98 FALSE HMDB:HMDB34849 C 10H 20O 2 172.1 16.53 Hallacridone 0.787 0.99 0.97 0.95 FALSE HMDB:HMDB29826 C 18H 13NO 4 307.1 16.53 4Z-Hepten-2R-ol 0.787 1 0.96 0.97 FALSE INCHIKEY:KZUFTCBJDQXWOJ-IQXGSHKSSA-N C 7H 14O 114.1 16.53 2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT3 0.72 0.99 0.97 0.24 0.97 FALSE CASNO:149706-31-0 C 18H 14N 2O 3 306.1 16.53 2-Ethyloctanoic acid 0.711 1 0.99 0.24 0.98 FALSE CASNO:25234-25-7 C 10H 20O 2 172.1 16.53 Cluster of .alpha.-D-(+)-Talose 0.972 0.99 0.97 0.97 0.99 FALSE CASNO:2595-98-4 C 6H 12O 6 180.1 1.86 .alpha.-D-(+)-Talose 0.972 0.99 0.97 0.97 0.99 FALSE CASNO:2595-98-4 C 6H 12O 6 180.1 1.86 Levoglucosan 0.971 0.99 1 0.95 0.99 FALSE CASNO:498-07-7 C 6H 10O 5 162.1 1.87 D-Galactose 0.971 0.99 0.97 0.96 0.99 FALSE CASNO:59-23-4 C 6H 12O 6 180.1 1.86 Lactose 0.961 0.96 0.87 0.99 1 FALSE CASNO:63-42-3 C 12H 22O 11 342.1 1.87 4-O-.beta.-Galactopyranosyl-D-mannopyranose 0.957 0.96 0.87 0.98 1 FALSE CASNO:20869-27-6 C 12H 22O 11 342.1 1.87 Sucrose 0.944 0.96 0.87 0.94 1 FALSE CASNO:57-50-1 C 12H 22O 11 342.1 1.87 .beta.-Gentiobiose 0.943 0.96 0.87 0.94 1 FALSE CASNO:5996-00-9 C 12H 22O 11 342.1 1.87 2.alpha.-Mannobiose 0.941 0.96 0.87 0.94 1 FALSE CASNO:15548-39-7 C 12H 22O 11 342.1 1.87 Glucosamine 0.939 0.99 0.97 0.94 0.99 FALSE HMDB:HMDB01514 C 6H 13NO 5 179.1 1.86 Turanose 0.936 0.96 0.87 0.92 1 FALSE HMDB:HMDB11740 C 12H 22O 11 342.1 1.87 Galactinol 0.923 0.96 0.87 0.88 1 FALSE CASNO:3687-64-7 C 12H 22O 11 342.1 1.87 D-Mannose 0.921 0.99 0.97 0.81 1 FALSE HMDB:HMDB00169 C 6H 12O 6 180.1 1.86 Dimethyl fumarate 0.905 1 1 0.82 0.99 FALSE CASNO:624-49-7 C 6H 8O 4 144 1.87 Glucosylisomaltol_RT1 0.899 0.99 1 0.92 FALSE HMDB:HMDB38341 C 12H 16O 8 288.1 1.87 2-Hydroxyadipic acid 0.898 0.99 1 0.99 FALSE HMDB:HMDB00321 C 6H 10O 5 162.1 1.87 3-Deoxyarabinohexonic acid_RT1 0.888 0.99 0.97 0.99 FALSE HMDB:HMDB00346 C 6H 12O 6 180.1 1.86 Galactosamine 0.871 0.99 0.97 0.94 0.99 FALSE CASNO:7535-00-4 C 6H 13NO 5 179.1 1.86 3-Aminoadipic acid 0.861 0.99 1 0.89 0.99 FALSE CASNO:5427-96-3 C 6H 11NO 4 161.1 1.87 Dimethyl D-malate 0.858 0.99 1 0.63 0.99 FALSE CASNO:70681-41-3 C 6H 10O 5 162.1 1.87 3-(Methoxycarbonyl)but-3-enoic acid 0.854 1 1 0.61 0.99 FALSE CASNO:3377-31-9 C 6H 8O 4 144 1.87 3-b-Galactopyranosyl glucose 0.85 0.96 0.87 1 FALSE HMDB:HMDB06603 C 12H 22O 11 342.1 1.87 5-Hydroxymethyl-2-furaldehyde_RT1 0.82 1 1 0.76 0.99 FALSE CASNO:67-47-0 C 6H 6O 3 126 1.87 Starch acetate_RT1 0.799 0.99 1 0.9 FALSE HMDB:HMDB29891 C 12H 18O 9 306.1 1.86 2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT1 0.796 0.53 0.82 0.71 0.99 FALSE CASNO:149706-31-0 C 18H 14N 2O 3 306.1 1.87 2'-Hydroxy-.beta.-naphthoflavone 0.786 0.56 0.81 0.74 0.99 FALSE CASNO:263407-38-1 C 19H 12O 3 288.1 1.86 2'-Hydroxy-.alpha.-naphthoflavone 0.786 0.56 0.81 0.74 0.99 FALSE CASNO:125574-17-6 C 19H 12O 3 288.1 1.87 Dianthoside_RT1 0.777 0.99 1 0.38 0.99 FALSE CASNO:20847-13-6 C 12H 16O 8 288.1 1.87 7-(4-Methoxyphenyl)-2,4-pteridinediol 0.761 0.87 0.95 0.92 FALSE CASNO:70575-54-1 C 13H 10N 4O 3 270.1 1.88 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone 0.752 1 1 0.31 0.99 FALSE INCHIKEY:GMQUMWVEWMCMOQ-UHFFFAOYSA-N C 6H 8O 4 144 1.87 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 0.75 0.96 0.87 1 FALSE HMDB:HMDB11668 C 12H 23NO 10 341.1 1.86 4'-Hydroxy-.alpha.-naphthoflavone 0.746 0.56 0.81 0.56 0.99 FALSE CASNO:98166-67-7 C 19H 12O 3 288.1 1.87 D-Sorbose 0.727 0.99 0.97 0.25 0.99 FALSE CASNO:3615-56-3 C 6H 12O 6 180.1 1.86 4-[(2-Furanylmethyl)thio]-2-pentanone 0.712 0.65 0.91 0.82 FALSE HMDB:HMDB36134 C 10H 14O 2S 198.1 1.86 3'-Hydroxy-.alpha.-naphthoflavone 0.704 0.56 0.81 0.42 0.99 FALSE CASNO:720676-24-4 C 19H 12O 3 288.1 1.87 Cluster of 3.alpha.,6.alpha.-Mannotriose 0.967 0.97 0.99 0.95 0.72 FALSE CASNO:121123-33-9 C 18H 32O 16 504.2 1.86 3.alpha.,6.alpha.-Mannotriose 0.967 0.97 0.99 0.95 0.72 FALSE CASNO:121123-33-9 C 18H 32O 16 504.2 1.86 Maltotriose 0.964 0.97 0.99 0.93 0.72 FALSE CASNO:1109-28-0 C 18H 32O 16 504.2 1.85 Gentianose 0.94 0.97 0.99 0.89 0.72 FALSE CASNO:25954-44-3 C 18H 32O 16 504.2 1.85 Starch acetate_RT2 0.898 0.99 1 0.88 FALSE HMDB:HMDB29891 C 12H 18O 9 306.1 1.87 Isoglobotriaose (iGb3) 0.892 0.97 0.99 0.71 0.72 FALSE UNKNOWN:Isoglobotriaose (iGb3) 504.169034944 C18H32O16 C 18H 32O 16 504.2 1.86 Panose 0.891 0.97 0.99 0.72 FALSE HMDB:HMDB29937 C 18H 32O 16 504.2 1.86 4,6-Dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one 0.866 1 0.9 0.71 FALSE CASNO:1083201-10-8 C 11H 12O 6 240.1 1.86 Dianthoside_RT2 0.842 0.94 0.86 0.71 FALSE CASNO:20847-13-6 C 12H 16O 8 288.1 1.85 N-Oxyclozapine 0.831 0.85 0.65 0.36 FALSE CASNO:34233-69-7 C 18H 19ClN 4O 342.1 1.86 Erlose 0.805 0.97 0.99 0.45 0.88 FALSE CASNO:13101-54-7 C 18H 32O 16 504.2 1.86 6-Hydroxywarfarin 0.792 0.53 0.81 0.71 0.88 FALSE CASNO:17834-02-5 C 19H 16O 5 324.1 1.86 (5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid 0.791 0.74 0.85 0.61 0.88 FALSE CASNO:1305330-09-9 C 25H 30O 12 522.2 1.88 1,2,3-Benzenetriol_RT2 0.787 0.98 0.86 0.76 0.71 FALSE CASNO:87-66-1 C 6H 6O 3 126 1.86 beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glucopyranosyl-(1->6)-D-mannose 0.783 0.97 0.96 0.3 FALSE HMDB:HMDB41224 C 18H 33NO 15 503.2 1.86 4-(4-Amino-3-nitrobenzyl)-2-nitrophenylamine 0.778 0.95 0.96 0.25 FALSE CASNO:17474-44-1 C 13H 12N 4O 4 288.1 1.83 5-Nitro-2-(2-pyridinyl)-1H-benzimidazole 0.775 0.86 1 0.36 FALSE CASNO:51759-60-5 C 12H 8N 4O 2 240.1 1.86 3.alpha.,4.beta.-Galactotriose 0.769 0.97 0.99 0.35 0.88 FALSE CASNO:56038-36-9 C 18H 32O 16 504.2 1.86 Junipediol A 8-glucoside 0.769 0.81 0.45 0.88 FALSE CASNO:188894-18-0 C 16H 24O 9 360.1 1.86 [(E)-3-Acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate 0.769 0.81 0.45 0.71 FALSE CASNO:1214873-76-3 C 16H 22O 8 342.1 1.86 3-Galactosyllactose 0.768 0.97 0.99 0.35 0.72 FALSE HMDB:HMDB06599 C 18H 32O 16 504.2 1.85 Tepraloxydim 0.752 0.74 0.68 0.71 FALSE CASNO:149979-41-9 C 17H 24ClNO 4 341.1 1.85 Gly-Gly-Gly-Gly-Gly-Gly 0.738 1 0.51 0.36 FALSE CASNO:3887-13-6 C 12H 20N 6O 7 360.1 1.87 Cluster of DL-Phenylalanine 0.965 1 1 1 0.96 FALSE CASNO:150-30-1 C 9H 11NO 2 165.1 6.97 DL-Phenylalanine 0.965 1 1 1 0.96 FALSE CASNO:150-30-1 C 9H 11NO 2 165.1 6.97 2-Amino-1-phenylethanol 0.859 1 0.98 0.89 0.89 FALSE CASNO:7568-93-6 C 8H 11NO 137.1 6.98 Ethyl 2-aminobenzoate 0.799 1 1 0.96 FALSE HMDB:HMDB33589 C 9H 11NO 2 165.1 6.97 Cluster of 2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)- 0.964 0.99 0.97 0.9 FALSE CASNO:354587-75-0 C 5H 2F 3NOS 181 34.97 2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)- 0.964 0.99 0.97 0.9 FALSE CASNO:354587-75-0 C 5H 2F 3NOS 181 34.97 PGF2alpha dimethyl amide 0.955 0.88 0.96 FALSE INCHIKEY:QGAWKBHDDFBNMX-GWSKAPOCSA-N C 22H 39NO 4 381.3 34.97 4-Fluorosalicylic acid 0.934 0.81 0.93 0.96 0.98 FALSE CASNO:345-29-9 C 7H 5FO 3 156 34.94 2-Chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide 0.908 0.84 0.82 0.97 FALSE CASNO:124476-88-6 C 9H 9ClN 2OS 228 34.98 5-(4-Chlorophenyl)-2-furaldehyde_RT2 0.903 0.61 0.99 0.9 0.96 FALSE CASNO:34035-03-5 C 11H 7ClO 2 206 34.97 2-(Chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-ol 0.902 0.84 0.82 0.98 FALSE CASNO:89567-05-5 C 9H 9ClN 2OS 228 34.96 N-(2-Chlorophenyl)-1,3-thiazol-2-amine 0.897 0.84 0.82 0.95 FALSE CASNO:136343-79-8 C 9H 7ClN 2S 210 34.97 4-(3-Chlorophenyl)-1,3-thiazol-2-amine 0.887 0.84 0.82 0.78 FALSE CASNO:90533-23-6 C 9H 7ClN 2S 210 34.98 3-Amino-N-(4-chlorophenyl)-3-thioxopropanamide 0.887 0.84 0.82 0.97 FALSE CASNO:102817-87-8 C 9H 9ClN 2OS 228 34.94 7-(Chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one 0.887 0.84 0.82 0.95 FALSE CASNO:100003-82-5 C 9H 9ClN 2OS 228 34.95 6-Hydroxychlorzoxazone 0.88 0.77 0.78 0.95 FALSE CASNO:1750-45-4 C 7H 4ClNO 3 185 34.96 4-Amino-2-fluorobenzoic acid 0.846 0.81 0.93 0.95 0.95 FALSE CASNO:446-31-1 C 7H 6FNO 2 155 34.93 2-Chloro-6-(trifluoromethyl)benzyl alcohol 0.846 0.68 0.73 0.97 FALSE CASNO:886500-21-6 C 8H 6ClF 3O 210 34.97 4-Chloro-2-(trifluoromethyl)benzyl alcohol 0.831 0.68 0.73 0.84 FALSE CASNO:773872-13-2 C 8H 6ClF 3O 210 34.97 N-{5-[(2-Amino-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazol-2-yl}-N-methylamine 0.828 0.98 0.57 0.96 FALSE CASNO:690642-84-3 C 7H 9N 5S 2 227 34.98 6-Aminosaccharin 0.824 0.67 0.94 0.9 FALSE CASNO:22094-62-8 C 7H 6N 2O 3S 198 34.96 3-Chloro-4-methylbenzenesulfonamide 0.824 0.82 0.86 0.1 FALSE CASNO:51896-27-6 C 7H 8ClNO 2S 205 34.97 (2-Biphenyl)dicyclohexylphosphine 0.823 0.98 0.51 0.97 FALSE CASNO:247940-06-3 C 24H 31P 350.2 34.97 Dimethipin 0.816 0.86 0.56 0.97 FALSE CASNO:55290-64-7 C 6H 10O 4S 2 210 34.97 2-Amino-4,6-dihydroxypyrimidine 0.811 0.69 0.82 0.96 0.98 FALSE CASNO:56-09-7 C 4H 5N 3O 2 127 34.95 norpropoxyphene 0.796 0.69 0.84 0.95 FALSE CASNO:66796-40-5 C 21H 27NO 2 325.2 34.95 Farnesylcysteine 0.751 0.95 0.88 0.08 FALSE HMDB:HMDB11627 C 18H 31NO 2S 325.2 34.97 (2S)-N-tert-Butyl-3-[4-(2-methoxyphenyl)piperazino]-2-phenylpropionamide 0.749 1 0.55 0.42 FALSE CASNO:133025-53-3 C 24H 33N 3O 2 395.3 34.99 BW 245C 0.741 0.68 0.43 0.95 FALSE CASNO:72814-32-5 C 19H 32N 2O 5 368.2 34.96 (+)-Setoclavine 0.732 0.87 0.86 0.66 FALSE HMDB:HMDB33428 C 16H 18N 2O 254.1 34.97 Methyl 4-chloro-1H-indole-3-acetate 0.731 0.61 0.99 0.93 FALSE HMDB:HMDB32937 C 11H 10ClNO 2 223 34.96 19R-hydroxy-PGA2 0.731 0.52 0.44 0.98 FALSE INCHIKEY:RXYQCXVUMLSFHM-HCLDBPGNSA-N C 20H 30O 5 350.2 34.97 6,8-Dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydroisochromen-1-one 0.73 0.52 0.44 0.97 FALSE CASNO:1174388-44-3 C 20H 30O 5 350.2 34.96 (1aR,2Z,4aR,6S,7S,7aR,8S,9R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-tetramethyl-1a,4a,5,6,7,7a,8,10,11,11a-decahydrospiro[cyclopenta[a]cyclopropa[f][11]annulene-9,2'-oxiran]-4(1H)-one 0.73 0.52 0.44 0.98 FALSE CASNO:28649-60-7 C 20H 30O 5 350.2 34.97 m-Fluorobutyrylfentanyl 0.729 0.98 0.5 0.84 FALSE INCHIKEY:BSGQPGPNNBBEEQ-UHFFFAOYSA-N C 23H 29FN 2O 368.2 34.98 15-keto-PGE2 0.729 0.52 0.44 0.98 FALSE INCHIKEY:YRTJDWROBKPZNV-KMXMBPPJSA-N C 20H 30O 5 350.2 34.97 19(R)-Hydroxyprostaglandin B2 0.729 0.52 0.44 0.98 FALSE CASNO:211185-40-9 C 20H 30O 5 350.2 34.97 14-Deoxy-12-hydroxyandrographolide 0.729 0.52 0.44 0.98 FALSE CASNO:219721-33-2 C 20H 30O 5 350.2 34.97 14-Epiandrographolide 0.728 0.52 0.44 0.98 FALSE CASNO:142037-79-4 C 20H 30O 5 350.2 34.97 PGD3 0.727 0.52 0.44 0.96 FALSE CASNO:71902-47-1 C 20H 30O 5 350.2 34.97 6-keto PGE1 0.727 0.52 0.44 0.98 FALSE CASNO:67786-53-2 C 20H 32O 6 368.2 34.97 11-dehydro TXB2 0.727 0.52 0.44 0.98 FALSE CASNO:67910-12-7 C 20H 32O 6 368.2 34.97 19R-hydroxy-PGB2 0.727 0.52 0.44 0.98 FALSE INCHIKEY:PPYRMVKHPFIXEU-NIDWPLIZSA-N C 20H 30O 5 350.2 34.97 Andrographolide 0.727 0.52 0.44 0.98 FALSE CASNO:5508-58-7 C 20H 30O 5 350.2 34.97 15(R),19(R)-Hydroxyprostaglandin E2 0.727 0.52 0.44 0.98 FALSE CASNO:54142-29-9 C 20H 32O 6 368.2 34.96 PGG2 0.722 0.52 0.44 0.98 FALSE CASNO:51982-36-6 C 20H 32O 6 368.2 34.96 Lipoxin A5 0.722 0.52 0.44 0.96 FALSE CASNO:110657-98-2 C 20H 30O 5 350.2 34.97 8-iso-15-keto-PGE2 0.722 0.52 0.44 0.97 FALSE HMDB:HMDB02341 C 20H 30O 5 350.2 34.98 17-trans-Prostaglandin E3 0.722 0.52 0.44 0.98 FALSE CASNO:210979-33-2 C 20H 30O 5 350.2 34.96 5-(Allylamino)-1,3,4-thiadiazole-2(3H)-thione 0.718 0.72 0.47 0.65 0.97 FALSE CASNO:91780-33-5 C 5H 7N 3S 2 173 34.98 4-Amino-3-fluorobenzoic acid 0.718 0.81 0.93 0.36 0.98 FALSE CASNO:455-87-8 C 7H 6FNO 2 155 34.94 [(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]acetic acid 0.717 0.98 0.46 0.95 FALSE CASNO:88891-73-0 C 5H 5N 3O 4S 203 34.95 5-(4-Carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid 0.717 0.52 0.44 0.97 FALSE CASNO:1295308-44-9 C 20H 30O 5 350.2 34.99 4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT2 0.713 0.64 0.92 0.78 FALSE CASNO:62078-43-7 C 5H 3N 3O 6 201 34.98 Ile-His-Lys 0.711 0.53 0.44 0.98 FALSE INCHIKEY:YBGTWSFIGHUWQE-UHFFFAOYSA-N C 18H 32N 6O 4 396.2 34.97 D17, 6-keto PGF1a 0.707 0.52 0.44 0.98 FALSE INCHIKEY:HFKNJQYMAGMXTR-CAPHXMBKSA-N C 20H 32O 6 368.2 34.97 4-Acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid 0.707 0.52 0.44 0.84 FALSE CASNO:1083198-34-8 C 20H 30O 5 350.2 34.98 Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,6a,7,10a,11,11a,11b-dodecahydro-6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl- 0.707 0.52 0.44 0.96 FALSE CASNO:1281026-78-5 C 20H 30O 5 350.2 34.99 [(1S,2R,4aR,8aR)-1-Hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2,3-dimethyloxirane-2-carboxylate 0.707 0.52 0.44 0.95 FALSE CASNO:220910-55-4 C 20H 30O 5 350.2 34.96 Cluster of Triethyl phosphate 0.96 0.99 0.98 1 0.99 FALSE CASNO:78-40-0 C 6H 15O 4P 182.1 14.46 Triethyl phosphate 0.96 0.99 0.98 1 0.99 FALSE CASNO:78-40-0 C 6H 15O 4P 182.1 14.46 1-(Dimethylamino)-3-(1-naphthyloxy)-2-propanol 0.782 0.74 0.55 0.99 FALSE CASNO:2111-26-4 C 15H 19NO 2 245.1 14.46 gamma-Glutamyl-beta-aminopropiononitrile 0.732 0.78 0.91 0.99 FALSE HMDB:HMDB60477 C 8H 13N 3O 3 199.1 14.46 3-methyl-N-2-naphthylbutanamide 0.707 0.74 0.55 0.9 FALSE INCHIKEY:XMJLQRVSPVGHAI-UHFFFAOYSA-N C 15H 17NO 227.1 14.46 L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid 0.706 0.73 0.85 0.9 FALSE HMDB:HMDB34322 C 6H 8N 2O 4 172 14.46 Cluster of Hexamethylcyclotrisiloxane_RT1 0.958 1 1 0.98 0.73 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 3.04 Hexamethylcyclotrisiloxane_RT1 0.958 1 1 0.98 0.73 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 3.04 (E)-1-Propenyl 1-(propylthio)propyl disulfide_RT1 0.723 0.92 0.81 0.73 FALSE HMDB:HMDB33072 C 9H 18S 3 222.1 2.94 Cluster of 13-OxoODE_RT3 0.955 1 1 0.97 0.89 FALSE CASNO:54739-30-9 C 18H 30O 3 294.2 23.09 13-OxoODE_RT3 0.955 1 1 0.97 0.89 FALSE CASNO:54739-30-9 C 18H 30O 3 294.2 23.09 (.+/-.)13-HpODE_RT3 0.929 0.99 1 0.84 0.89 FALSE CASNO:23017-93-8 C 18H 32O 4 312.2 23.09 9,12-Octadecadiynoic acid 0.809 1 0.95 0.76 0.74 FALSE CASNO:2012-14-8 C 18H 28O 2 276.2 23.04 12-oxo-13-hydroxy-9-octadecenoic acid_RT4 0.797 0.99 1 0.89 FALSE INCHIKEY:FRHVCDKYCGTKJM-DHZHZOJOSA-N C 18H 32O 4 312.2 23.14 Cluster of Pantoprazole 0.954 0.88 0.99 FALSE CASNO:102625-70-7 C 16H 15F 2N 3O 4S 383.1 1.69 Pantoprazole 0.954 0.88 0.99 FALSE CASNO:102625-70-7 C 16H 15F 2N 3O 4S 383.1 1.69 Felodipine 0.927 0.73 0.94 FALSE CASNO:72509-76-3 C 18H 19Cl 2NO 4 383.1 1.69 1-(2,4-Dimethoxyphenyl)-1H-pyrrole-2,5-dione 0.893 0.73 0.84 0.97 FALSE CASNO:67154-42-1 C 12H 11NO 4 233.1 1.71 1-Formyl-L-tryptophan 0.878 0.73 0.84 0.73 FALSE CASNO:74257-18-4 C 12H 12N 2O 3 232.1 1.69 5-Methyl-4-(phenoxymethyl)-3-isoxazolecarboxylic acid 0.878 0.73 0.84 0.97 FALSE CASNO:905809-10-1 C 12H 11NO 4 233.1 1.7 L-Glutamine_RT2 0.871 1 0.88 1 0.97 FALSE CASNO:56-85-9 C 5H 10N 2O 3 146.1 1.72 Methyl [3-(trifluoromethyl)anilino]acetate 0.859 1 0.88 0.73 FALSE CASNO:126689-78-9 C 10H 10F 3NO 2 233.1 1.7 Triazophos 0.837 0.65 0.99 0.57 FALSE CASNO:24017-47-8 C 12H 16N 3O 3PS 313.1 1.72 SULFAMETER 0.835 0.98 0.56 0.97 FALSE CASNO:651-06-9 C 11H 12N 4O 3S 280.1 1.7 1-Nitro-2-phenoxybenzene 0.803 0.73 0.84 0.73 FALSE CASNO:2216-12-8 C 12H 9NO 3 215.1 1.7 Ethyl 2,4-dihydroxy-3-quinolinecarboxylate 0.803 0.73 0.84 0.73 FALSE CASNO:40059-53-8 C 12H 11NO 4 233.1 1.72 N-(1,3-Dioxolan-2-ylmethoxy)benzimidoyl cyanide 0.803 0.73 0.84 0.97 FALSE CASNO:74782-23-3 C 12H 12N 2O 3 232.1 1.72 2-(Methylsulfanyl)-9H-pyrimido[4,5-b]indole 0.799 0.52 0.68 0.97 FALSE CASNO:161124-12-5 C 11H 9N 3S 215.1 1.71 4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine 0.789 0.52 0.68 0.73 FALSE CASNO:22258-56-6 C 11H 9N 3S 215.1 1.69 3-Imidazo[2,1-b][1,3]thiazol-6-ylaniline 0.789 0.52 0.68 0.73 FALSE CASNO:861206-26-0 C 11H 9N 3S 215.1 1.69 sn-glycero-3-Phosphoethanolamine 0.788 1 0.96 0.73 FALSE HMDB:HMDB59660 C 5H 14NO 6P 215.1 1.72 2-Propynyl 1H-purin-6-yl sulfide 0.784 0.97 0.44 0.97 FALSE CASNO:79515-86-9 C 8H 6N 4S 190 1.71 SULFAMONOMETHOXINE 0.75 0.98 0.56 0.41 FALSE CASNO:1220-83-3 C 11H 12N 4O 3S 280.1 1.68 5'-Methylthioadenosine_RT1 0.75 0.98 0.56 0.43 FALSE HMDB:HMDB01173 C 11H 15N 5O 3S 297.1 1.68 5'-phosphoribosyl-a-N-formylglycineamidine 0.749 0.86 0.92 0.2 FALSE HMDB:HMDB02305 C 8H 16N 3O 8P 313.1 1.71 N-Acetyl-9-O-lactoylneuraminic acid 0.742 0.84 0.9 0.99 FALSE HMDB:HMDB00768 C 14H 23NO 11 381.1 1.69 Boc-(R)-.alpha.-(4-bromobenzyl)proline 0.725 1 0.37 FALSE CASNO:706806-75-9 C 17H 22BrNO 4 383.1 1.69 2,3,5,6-Tetrafluoro-4-hydrazinopyridine 0.724 1 0.43 FALSE CASNO:1735-44-0 C 5H 3F 4N 3 181 1.69 Cluster of D-Tryptophan 0.952 1 0.95 0.99 0.89 FALSE CASNO:153-94-6 C 11H 12N 2O 2 204.1 9.7 D-Tryptophan 0.952 1 0.95 0.99 0.89 FALSE CASNO:153-94-6 C 11H 12N 2O 2 204.1 9.7 Indolelactic acid 0.879 1 0.95 0.97 0.89 FALSE CASNO:1821-52-9 C 11H 11NO 3 205.1 9.7 Phenylalanyl-Glycine 0.759 1 0.88 0.88 FALSE HMDB:HMDB28995 C 11H 14N 2O 3 222.1 9.7 Cluster of D-Glucarate 0.951 0.99 0.89 0.86 FALSE CASNO:87-73-0 C 6H 10O 8 210 3.82 D-Glucarate 0.951 0.99 0.89 0.86 FALSE CASNO:87-73-0 C 6H 10O 8 210 3.82 Diketogulonic acid 0.892 1 0.98 0.6 FALSE HMDB:HMDB05971 C 6H 8O 7 192 3.81 2-Phenyl-1,3-thiazolidine-4-carboxylic acid 0.87 0.7 0.83 0.82 FALSE CASNO:42607-21-6 C 10H 11NO 2S 209.1 3.77 3-Methyl-1,2,3,4-tetrahydro-8-quinolinesulfonamide 0.858 0.7 0.8 0.86 FALSE CASNO:1087784-54-0 C 10H 14N 2O 2S 226.1 3.83 Citric acid 0.82 1 0.98 0.5 0.86 FALSE CASNO:77-92-9 C 6H 8O 7 192 3.81 N-(Ethoxymethanethioyl)benzamide 0.795 0.7 0.83 0.49 FALSE CASNO:6958-78-7 C 10H 11NO 2S 209.1 3.82 Isosorbide Mononitrate 0.792 1 0.98 0.6 FALSE HMDB:HMDB15155 C 6H 9NO 6 191 3.8 [(2-Oxo-2-phenylethyl)sulfanyl]acetic acid 0.79 0.67 0.83 0.82 FALSE CASNO:22536-46-5 C 10H 10O 3S 210 3.74 Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate 0.783 0.7 0.8 0.49 FALSE CASNO:6721-80-8 C 10H 14N 2O 2S 226.1 3.81 Mucic acid 0.761 0.99 0.89 0.35 FALSE CASNO:526-99-8 C 6H 10O 8 210 3.81 Dehydroascorbic acid 0.743 1 0.98 0.3 0.86 FALSE CASNO:490-83-5 C 6H 6O 6 174 3.82 Aconitic acid 0.741 1 0.98 0.34 0.6 FALSE CASNO:499-12-7 C 6H 6O 6 174 3.8 Cluster of Simvastatin 4'-methyl ether 0.944 0.83 0.95 0.86 FALSE CASNO:864357-88-0 C 26H 40O 5 432.3 35.16 Simvastatin 4'-methyl ether 0.944 0.83 0.95 0.86 FALSE CASNO:864357-88-0 C 26H 40O 5 432.3 35.16 Glycodeoxycholic acid 0.929 0.83 0.95 0.95 FALSE CASNO:360-65-6 C 26H 43NO 5 449.3 35.09 5-trans Latanoprost 0.854 0.83 0.95 0.53 FALSE INCHIKEY:GGXICVAJURFBLW-WRBHGYNOSA-N C 26H 40O 5 432.3 35.09 Chenodeoxyglycocholic acid_RT5 0.754 0.83 0.95 0.53 FALSE HMDB:HMDB06898 C 26H 43NO 5 449.3 35.11 2,3-Dihydroxybenzonitrile 0.744 0.81 0.93 0.24 FALSE CASNO:67984-81-0 C 7H 5NO 2 135 35.07 Cluster of N-Acetylneuraminic acid_RT1 0.943 0.99 1 0.93 0.91 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 2.58 N-Acetylneuraminic acid_RT1 0.943 0.99 1 0.93 0.91 FALSE CASNO:131-48-6 C 11H 19NO 9 309.1 2.58 N-Succinyl-L,L-2,6-diaminopimelate_RT1 0.792 0.99 0.98 0.57 FALSE HMDB:HMDB12267 C 11H 18N 2O 7 290.1 2.64 Glutamyl-Tyrosine_RT1 0.735 0.78 0.92 0.91 FALSE HMDB:HMDB28831 C 14H 17N 2O 6 309.1 2.52 Cluster of 1-Monopalmitin 0.939 1 0.99 0.92 0.5 FALSE CASNO:542-44-9 C 19H 38O 4 330.3 27.48 1-Monopalmitin 0.939 1 0.99 0.92 0.5 FALSE CASNO:542-44-9 C 19H 38O 4 330.3 27.48 18-oxo-nonadecanoic acid 0.794 0.99 0.99 0.5 FALSE INCHIKEY:ZNFQHZMNVKPFIZ-UHFFFAOYSA-N C 19H 36O 3 312.3 27.48 Cluster of 12,13-EpOME 0.935 1 1 0.91 0.87 FALSE HMDB:HMDB04702 C 18H 32O 3 296.2 23.97 12,13-EpOME 0.935 1 1 0.91 0.87 FALSE HMDB:HMDB04702 C 18H 32O 3 296.2 23.97 9-HpOME(7E) 0.798 1 1 0.87 FALSE INCHIKEY:JVDRJMPWJBXKOI-NTCAYCPXSA-N C 18H 34O 4 314.2 23.97 11Z-octadecen-9-ynoic acid 0.793 0.99 0.98 0.81 FALSE INCHIKEY:VENIIVIRETXKSV-FPLPWBNLSA-N C 18H 30O 2 278.2 23.97 Cluster of PyroGlu-Lys-Lys 0.932 0.9 0.92 0.99 FALSE INCHIKEY:JWDKYDGLZXRQOO-UHFFFAOYSA-N C 17H 31N 5O 5 385.2 11.46 PyroGlu-Lys-Lys 0.932 0.9 0.92 0.99 FALSE INCHIKEY:JWDKYDGLZXRQOO-UHFFFAOYSA-N C 17H 31N 5O 5 385.2 11.46 16-phenoxy tetranor PGF2.alpha. methyl amide 0.888 0.63 0.93 0.79 FALSE INCHIKEY:RVIFBIOAPWHJAL-CNAXQHPCSA-N C 23H 33NO 5 403.2 9.93 Gln Lys Lys 0.857 0.9 0.92 0.79 FALSE INCHIKEY:JRHPEMVLTRADLJ-AVGNSLFASA-N C 17H 34N 6O 5 402.3 11.47 Caffeine_RT1 0.849 1 0.9 0.91 0.99 FALSE CASNO:58-08-2 C 8H 10N 4O 2 194.1 11.42 2-Methylglutaric acid_RT3 0.843 1 0.93 0.68 0.95 FALSE CASNO:18069-17-5 C 6H 10O 4 146.1 11.4 Dimethyl succinate_RT3 0.788 1 0.93 0.71 0.79 FALSE CASNO:106-65-0 C 6H 10O 4 146.1 11.42 AM1172 0.758 0.53 0.79 FALSE CASNO:251908-92-6 C 27H 39NO 2 409.3 11.43 Veratramine_RT1 0.758 0.53 0.99 FALSE CASNO:60-70-8 C 27H 39NO 2 409.3 11.43 Lys Gln Lys 0.757 0.9 0.92 0.04 FALSE INCHIKEY:QQUJSUFWEDZQQY-AVGNSLFASA-N C 17H 34N 6O 5 402.3 11.53 Cluster of Glycerol 1-myristate 0.93 1 1 0.89 0.71 FALSE CASNO:589-68-4 C 17H 34O 4 302.2 24.85 Glycerol 1-myristate 0.93 1 1 0.89 0.71 FALSE CASNO:589-68-4 C 17H 34O 4 302.2 24.85 Muricatacin 0.799 1 1 0.71 FALSE HMDB:HMDB38685 C 17H 32O 3 284.2 24.86 Cluster of 3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate_RT2 0.924 0.97 1 0.89 0.82 FALSE CASNO:3973-94-2 C 26H 50NO 7P 519.3 20.78 3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate_RT2 0.924 0.97 1 0.89 0.82 FALSE CASNO:3973-94-2 C 26H 50NO 7P 519.3 20.78 PC(16:0/2:0) 0.895 0.97 1 1 0.82 FALSE INCHIKEY:XPAXRSJGGFVTFM-RUZDIDTESA-N C 26H 52NO 8P 537.3 20.76 LysoPE(0:0/20:4(8Z,11Z,14Z,17Z)) 0.781 0.97 0.96 0.12 FALSE HMDB:HMDB11488 C 25H 44NO 7P 501.3 20.8 Cluster of Mono-2-ethylhexyl phthalate_RT1 0.917 1 0.79 0.99 0.8 FALSE CASNO:4376-20-9 C 16H 22O 4 278.2 21.84 Mono-2-ethylhexyl phthalate_RT1 0.917 1 0.79 0.99 0.8 FALSE CASNO:4376-20-9 C 16H 22O 4 278.2 21.84 1,4-Dibutyl benzene-1,4-dicarboxylate_RT1 0.85 1 0.79 0.99 0.8 FALSE CASNO:1962-75-0 C 16H 22O 4 278.2 21.83 Benzoquinoneacetic acid_RT1 0.79 1 0.97 0.46 FALSE HMDB:HMDB02334 C 8H 6O 4 166 21.85 Cluster of Jervine_RT1 0.91 0.86 0.88 0.77 FALSE CASNO:469-59-0 C 27H 39NO 3 425.3 28.78 Jervine_RT1 0.91 0.86 0.88 0.77 FALSE CASNO:469-59-0 C 27H 39NO 3 425.3 28.78 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT2 0.85 0.84 0.93 0.75 0.77 FALSE CASNO:157283-72-2 C 24H 42O 5 410.3 28.52 Lagodeoxycholic_RT3 0.75 0.84 0.93 0.77 FALSE INCHIKEY:KXGVEGMKQFWNSR-MFSKYVBHSA-N C 24H 40O 4 392.3 28.52 Garcinoic acid_RT2 0.735 0.86 0.88 0.02 FALSE CASNO:91893-83-3 C 27H 38O 4 426.3 28.7 O-Desmethylvenlafaxine 0.734 0.73 0.94 0.21 FALSE HMDB:HMDB60532 C 16H 25NO 2 263.2 29.13 Cluster of 2-Linoleoylglycerol 0.908 1 0.98 0.84 0.41 FALSE CASNO:3443-82-1 C 21H 38O 4 354.3 26.3 2-Linoleoylglycerol 0.908 1 0.98 0.84 0.41 FALSE CASNO:3443-82-1 C 21H 38O 4 354.3 26.3 Pregnanetriol 0.794 1 0.98 0.41 FALSE HMDB:HMDB06070 C 21H 36O 3 336.3 26.3 Myristoyl-L-carnitine 0.769 0.99 0.91 0 FALSE CASNO:25597-07-3 C 21H 41NO 4 371.3 26.31 Cluster of (R)-4-Dehydropantoate_RT1 0.898 1 1 0.87 FALSE INCHIKEY:HVMPYIKTQSOMHA-UHFFFAOYSA-N C 6H 10O 4 146.1 0.56 (R)-4-Dehydropantoate_RT1 0.898 1 1 0.87 FALSE INCHIKEY:HVMPYIKTQSOMHA-UHFFFAOYSA-N C 6H 10O 4 146.1 0.56 Methyl 4-oxo-2-pentenoate_RT1 0.825 1 1 0.78 0.87 FALSE INCHIKEY:GLVNZYODMKSEPS-ONEGZZNKSA-N C 6H 8O 3 128 0.36 2-Amino-4-ethoxy-3-hydroxybutanoic acid_RT1 0.775 1 0.93 0.83 FALSE HMDB:HMDB32862 C 6H 13NO 4 163.1 0.77 Cluster of N-Acetylputrescine_RT1 0.896 0.99 0.81 0.92 0.84 FALSE CASNO:5699-41-2 C 6H 14N 2O 130.1 0.54 N-Acetylputrescine_RT1 0.896 0.99 0.81 0.92 0.84 FALSE CASNO:5699-41-2 C 6H 14N 2O 130.1 0.54 6-Aminohexanamide_RT1 0.854 0.99 0.81 1 0.84 FALSE CASNO:373-04-6 C 6H 14N 2O 130.1 0.67 Cluster of 3'-Sialyllactose 0.896 0.94 0.97 0.78 0.94 FALSE CASNO:35890-38-1 C 23H 39NO 19 633.2 3.01 3'-Sialyllactose 0.896 0.94 0.97 0.78 0.94 FALSE CASNO:35890-38-1 C 23H 39NO 19 633.2 3.01 Dimethomorph 0.823 0.75 0.89 0.43 FALSE CASNO:110488-70-5 C 21H 22ClNO 4 387.1 2.97 Parecoxib 0.797 0.65 0.64 0.81 FALSE CASNO:198470-84-7 C 19H 18N 2O 4S 370.1 3.01 Decamethylcyclopentasiloxane 0.784 0.97 0.97 0.43 FALSE CASNO:541-02-6 C 10H 30O 5Si 5 370.1 2.95 6'-Sialyllactose 0.781 0.94 0.97 0.94 FALSE HMDB:HMDB06569 C 23H 39NO 19 633.2 2.98 1,9-Dideoxyforskolin 0.774 0.81 0.92 0.49 0.88 FALSE CASNO:64657-18-7 C 22H 34O 5 378.2 2.98 S-Propyl 1-propanesulfinothioate_RT2 0.756 0.92 0.91 0.81 FALSE HMDB:HMDB34394 C 6H 14OS 2 166 3.07 6-Methoxyguanine 0.754 0.99 0.38 0.78 0.81 FALSE CASNO:20535-83-5 C 6H 7N 5O 165.1 3.03 Prostaglandin E2 ethanolamide 0.742 0.81 0.92 0.88 FALSE HMDB:HMDB13038 C 22H 37NO 5 395.3 2.92 17-Acetoxygrindelic acid 0.734 0.81 0.92 0.42 0.88 FALSE CASNO:81916-48-5 C 22H 34O 5 378.2 3 CAY10415 0.722 0.65 0.64 0.81 FALSE CASNO:146062-49-9 C 19H 18N 2O 4S 370.1 3.01 Cluster of Pentaethylene glycol 0.896 1 0.99 1 0.99 FALSE CASNO:4792-15-8 C 10H 22O 6 238.1 10.52 Pentaethylene glycol 0.896 1 0.99 1 0.99 FALSE CASNO:4792-15-8 C 10H 22O 6 238.1 10.52 2,5-Dimethyl-3,4-diphenyl-2,4-cyclopentadien-1-one_RT1 0.811 0.68 0.96 0.62 0.99 FALSE CASNO:26307-17-5 C 19H 16O 260.1 10.52 Glycerol tripropanoate_RT1 0.743 0.77 0.95 0.7 FALSE HMDB:HMDB32857 C 12H 20O 6 260.1 10.52 Cluster of Acetylcarnitine 0.895 1 0.98 1 0.96 FALSE CASNO:5080-50-2 C 9H 17NO 4 203.1 1.92 Acetylcarnitine 0.895 1 0.98 1 0.96 FALSE CASNO:5080-50-2 C 9H 17NO 4 203.1 1.92 Teucrin A_RT1 0.866 0.6 0.84 0.96 FALSE CASNO:12798-51-5 C 19H 20O 6 344.1 1.91 Ornithine 0.86 0.99 0.53 1 0.95 FALSE CASNO:70-26-8 C 5H 12N 2O 2 132.1 1.9 6-Methyl-3,10-dimethylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydro-6,9-epoxycyclodeca[b]furan-4-yl 2-methylprop-2-enoate_RT1 0.856 0.6 0.84 0.95 FALSE CASNO:1379770-15-6 C 19H 20O 6 344.1 1.91 Tetramethyl 7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate 0.849 0.63 0.81 0.95 FALSE CASNO:983-36-8 C 19H 21NO 8 391.1 1.89 N-Desmethyldanofloxacin 0.815 0.73 0.88 0.83 FALSE CASNO:108461-04-7 C 18H 18FN 3O 3 343.1 1.91 L-Proline 0.793 0.99 0.53 1 0.95 FALSE CASNO:147-85-3 C 5H 9NO 2 115.1 1.92 Chidamide 0.789 0.93 0.7 0.95 FALSE CASNO:743420-02-2 C 22H 19FN 4O 2 390.1 1.89 N-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(p-tolyl)methanesulfonamide 0.784 0.9 0.7 0.95 FALSE CASNO:922058-97-7 C 18H 20N 2O 3S 344.1 1.92 Trp Ala Asp 0.778 0.62 0.83 0.3 FALSE INCHIKEY:OETOOJXFNSEYHQ-WFBYXXMGSA-N C 18H 22N 4O 6 390.2 1.88 Ile-Ser-OH 0.764 0.91 0.94 0.83 FALSE INCHIKEY:SOZRMTAMFCOENE-WPRPVWTQSA-N C 14H 18N 2O 7 326.1 1.93 5-Amino-2-oxopentanoic acid 0.723 0.99 0.3 FALSE HMDB:HMDB06272 C 5H 9NO 3 131.1 1.89 Cluster of (3R,5S)-5-(Furan-3-yl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione_RT2 0.895 0.56 0.98 0.97 FALSE CASNO:1083306-85-7 C 19H 20O 6 344.1 2.06 (3R,5S)-5-(Furan-3-yl)-8a'-hydroxy-7'-methyl-3',4,5,5',5a',7',8',8a'-octahydrospiro[furan-3,6'-naphtho[1,8-bc]furan]-2,2'(4'H)-dione_RT2 0.895 0.56 0.98 0.97 FALSE CASNO:1083306-85-7 C 19H 20O 6 344.1 2.06 Fucosyllactose 0.892 0.97 0.99 0.96 FALSE HMDB:HMDB06620 C 18H 32O 15 488.2 2.01 6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose 0.885 1 0.96 0.97 FALSE HMDB:HMDB40154 C 12H 22O 10 326.1 2.02 2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-carboxamide 0.881 0.92 0.98 0.81 FALSE CASNO:1100345-25-2 C 17H 20N 4O 2S 344.1 2.08 2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin 0.785 0.99 0.96 0.97 FALSE HMDB:HMDB41337 C 12H 23NO 9 325.1 2.01 GLUCITOL-4-GUCOPYANOSIDE 0.772 1 0.92 0.6 FALSE INCHIKEY:VQHSOMBJVWLPSR-UHFFFAOYSA-N C 12H 24O 11 344.1 2.02 7-hydroxymethotrexate 0.765 0.83 0.98 0.92 FALSE HMDB:HMDB61104 C 20H 22N 8O 6 470.2 2.01 2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]-4-pyrimidinyl]amino]-2,2-dimethyl- 0.703 0.56 0.97 0.33 0.92 FALSE CASNO:841290-80-0 C 22H 23FN 6O 5 470.2 2.06 L-Propionylcarnitine_RT2 0.895 1 0.99 0.99 0.69 FALSE CASNO:20064-19-1 C 10H 19NO 4 217.1 3.17 Di-n-octyl phthalate_RT2 0.894 0.97 1 0.99 0.73 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 38.54 BENZYLBUTYLPHTHALATE_RT3 0.894 0.99 0.99 0.99 0.92 FALSE CASNO:85-68-7 C 19H 20O 4 312.1 23.78 Butyrylcarnitine 0.894 1 0.99 0.99 0.75 FALSE HMDB:HMDB02013 C 11H 21NO 4 231.1 7.12 Cluster of 4-Formyl-3-(formylmethyl)-4-hexenoic acid 0.892 1 0.98 0.91 FALSE HMDB:HMDB39650 C 9H 12O 4 184.1 12.97 4-Formyl-3-(formylmethyl)-4-hexenoic acid 0.892 1 0.98 0.91 FALSE HMDB:HMDB39650 C 9H 12O 4 184.1 12.97 3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel- 0.884 1 0.98 0.72 0.91 FALSE CASNO:778649-18-6 C 9H 12O 4 184.1 12.97 Ethyl salicylate 0.86 1 0.98 0.7 0.91 FALSE HMDB:HMDB29817 C 9H 10O 3 166.1 12.97 Methyl 4-methoxybenzoate 0.792 1 0.98 0.91 FALSE HMDB:HMDB32639 C 9H 10O 3 166.1 12.98 N-((2-Hydroxy-3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetyl)isoleucine 0.769 0.81 0.7 0.8 FALSE INCHIKEY:NWEIZGILJOXCCO-UHFFFAOYSA-N C 18H 29NO 5 339.2 12.98 3-Acetyl-2,5-dimethylfuran_RT1 0.761 1 0.88 0.8 FALSE HMDB:HMDB29563 C 8H 10O 2 138.1 12.96 Lys-Trp-Lys 0.759 0.54 0.8 FALSE INCHIKEY:YUTZYVTZDVZBJJ-UHFFFAOYSA-N C 23H 36N 6O 4 460.3 12.98 Trp Lys Lys 0.759 0.54 0.91 FALSE INCHIKEY:UUIYFDAWNBSWPG-IHPCNDPISA-N C 23H 36N 6O 4 460.3 12.98 Bursin 0.731 1 0.79 0.09 FALSE CASNO:60267-34-7 C 14H 25N 7O 3 339.2 12.99 3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid 0.725 1 0.45 FALSE HMDB:HMDB33092 C 9H 14O 5 202.1 12.97 N-Desmethyltamoxifen 0.7 0.77 0.52 0.91 FALSE CASNO:31750-48-8 C 25H 27NO 357.2 12.98 3-Acetamidophenol 0.891 1 0.97 0.99 0.93 FALSE CASNO:621-42-1 C 8H 9NO 2 151.1 9.8 4-Bromo-3-ethoxy-5-methylisoxazole_RT1 0.891 0.59 1 0.86 0.74 FALSE CASNO:169310-98-9 C 6H 8BrNO 2 205 28.06 Lewis A trisaccharide_RT1 0.89 0.97 0.99 0.98 0.81 FALSE CASNO:56570-03-7 C 20H 35NO 15 529.2 2.03 Myristoyl-EA 0.89 0.99 0.98 0.99 0.9 FALSE INCHIKEY:JHIXEZNTXMFXEK-UHFFFAOYSA-N C 16H 33NO 2 271.3 23.31 L-Valine_RT2 0.889 1 0.95 1 0.99 FALSE CASNO:72-18-4 C 5H 11NO 2 117.1 2.06 Creatine 0.889 1 0.96 0.99 0.97 FALSE CASNO:57-00-1 C 4H 9N 3O 2 131.1 1.76 Tris(2-chloropropyl) phosphate_RT2 0.889 0.99 0.96 0.99 0.65 FALSE CASNO:6145-73-9 C 9H 18Cl 3O 4P 326 38.8 Hexamethylcyclotrisiloxane_RT3 0.889 1 0.98 0.98 0.79 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 7.08 Pentapropylene glycol 0.889 0.99 1 0.97 0.92 FALSE CASNO:52794-66-8 C 15H 32O 6 308.2 14.31 Lewis A trisaccharide_RT2 0.888 0.97 0.99 0.98 0.73 FALSE CASNO:56570-03-7 C 20H 35NO 15 529.2 2.94 Hexamethylcyclotrisiloxane_RT2 0.888 1 0.97 0.98 0.78 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 4.99 2-Amino-2-ethylbutanoic acid 0.887 0.99 0.95 1 0.98 FALSE CASNO:2566-29-2 C 6H 13NO 2 131.1 3.57 Tributyl phosphate 0.887 0.99 0.94 1 0.94 FALSE CASNO:126-73-8 C 12H 27O 4P 266.2 22.43 Hexaethylene glycol 0.886 0.99 0.95 1 0.98 FALSE CASNO:2615-15-8 C 12H 26O 7 282.2 11.05 LysoPC(16:0)_RT2 0.885 0.97 0.99 0.97 0.42 FALSE HMDB:HMDB10382 C 24H 50NO 7P 495.3 22.05 3-Cysteinylacetaminophen 0.885 1 0.99 0.96 0.6 FALSE CASNO:53446-10-9 C 11H 14N 2O 4S 270.1 8.78 N,N-Dimethyldodecylamine N-oxide 0.885 0.99 0.99 0.96 0.82 FALSE CASNO:1643-20-5 C 14H 31NO 229.2 15.62 2,2',6,6'-Tetra-tert-butyldiphenylquinone 0.885 0.98 0.97 0.98 0.65 FALSE CASNO:2455-14-3 C 28H 40O 2 408.3 27.42 Cluster of 9-OxoODE_RT1 0.885 0.99 0.98 0.72 0.72 FALSE INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N C 18H 30O 3 294.2 16.23 9-OxoODE_RT1a 0.885 0.99 0.98 0.72 0.72 FALSE INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N C 18H 30O 3 294.2 16.23 Sedanolide 0.875 1 0.54 FALSE CASNO:6415-59-4 C 12H 18O 2 194.1 16.24 9-OxoODE_RT1b 0.868 0.99 0.98 0.72 0.72 FALSE CASNO:54232-59-6 C 18H 30O 3 294.2 16.24 13-OxoODE_RT1 0.868 0.99 0.98 0.72 0.72 FALSE CASNO:54739-30-9 C 18H 30O 3 294.2 16.21 13-HOTE_RT1 0.793 0.99 0.98 0.72 FALSE HMDB:HMDB10203 C 18H 30O 3 294.2 16.21 7-Oxo-11-dodecenoic acid 0.725 1 0.29 FALSE CASNO:54921-60-7 C 12H 20O 3 212.1 16.21 Cluster of 4'-Methyl-3,4,5-trimethoxychalcone_RT2 0.884 0.99 0.87 0.79 0.57 FALSE CASNO:940291-94-1 C 19H 20O 4 312.1 10.36 4'-Methyl-3,4,5-trimethoxychalcone_RT2 0.884 0.99 0.87 0.79 0.57 FALSE CASNO:940291-94-1 C 19H 20O 4 312.1 10.36 BENZYLBUTYLPHTHALATE_RT2 0.858 0.99 0.87 0.97 0.57 FALSE CASNO:85-68-7 C 19H 20O 4 312.1 8.35 2-Hydroxy-4-(octyloxyl)benzophenone 0.805 0.56 0.73 0.84 0.96 FALSE CASNO:1843-05-6 C 21H 26O 3 326.2 11.27 N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-3-carboxamide 0.797 0.61 0.75 0.74 0.96 FALSE CASNO:1445583-48-1 C 20H 29N 3O 2 343.2 11.36 Nordentatin_RT1 0.78 0.99 0.87 0.45 0.84 FALSE CASNO:17820-07-4 C 19H 20O 4 312.1 11.24 L-Valine, N-[(1-pentyl-1H-indol-3-yl)carbonyl]-, methyl ester 0.771 0.58 0.75 0.72 0.96 FALSE CASNO:1971007-97-2 C 20H 28N 2O 3 344.2 11.35 5'-(Furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione_RT1 0.765 0.99 0.87 0.42 0.84 FALSE CASNO:1217803-80-9 C 19H 22O 5 330.1 10.6 Hydroquinine 0.744 0.58 0.75 0.57 0.96 FALSE CASNO:522-66-7 C 20H 26N 2O 2 326.2 11.36 Piperolein B 0.739 0.58 0.73 0.96 FALSE HMDB:HMDB30340 C 21H 29NO 3 343.2 11.38 Methyl 2-propenyl tetrasulfide 0.723 0.62 0.96 0.04 FALSE HMDB:HMDB36350 C 4H 8S 4 184 13.81 PE(16:0/0:0)_RT1 0.883 0.97 0.98 0.97 0.73 FALSE INCHIKEY:YVYMBNSKXOXSKW-HXUWFJFHSA-N C 21H 44NO 7P 453.3 21.51 5'-Methylthioadenosine_RT2 0.883 1 0.95 0.98 0.64 FALSE HMDB:HMDB01173 C 11H 15N 5O 3S 297.1 10 9-OxoODE_RT4 0.882 0.99 0.98 0.96 0.91 FALSE INCHIKEY:LUZSWWYKKLTDHU-SIGMCMEVSA-N C 18H 30O 3 294.2 23.41 Diethyltoluamide 0.881 1 0.99 0.95 0.81 FALSE CASNO:134-62-3 C 12H 17NO 191.1 17.24 Cluster of L-Arginine 0.88 1 0.71 0.93 0.89 FALSE CASNO:74-79-3 C 6H 14N 4O 2 174.1 1.52 L-Arginine 0.88 1 0.71 0.93 0.89 FALSE CASNO:74-79-3 C 6H 14N 4O 2 174.1 1.52 DL-Arginine 0.815 1 0.71 0.94 0.84 FALSE CASNO:7200-25-1 C 6H 14N 4O 2 174.1 1.51 PE(18:1(9Z)/0:0)_RT1 0.88 0.97 0.99 0.95 0.74 FALSE CASNO:89576-29-4 C 23H 46NO 7P 479.3 22.19 Pantothenic Acid 0.879 1 0.92 0.99 0.97 FALSE CASNO:137-08-6 C 9H 17NO 5 219.1 9.61 Hexamethylcyclotrisiloxane_RT4 0.878 1 0.97 0.96 0.71 FALSE CASNO:541-05-9 C 6H 18O 3Si 3 222.1 39.29 PE(18:0/0:0) 0.878 0.97 0.97 0.97 0.84 FALSE INCHIKEY:BBYWOYAFBUOUFP-JOCHJYFZSA-N C 23H 48NO 7P 481.3 24.56 Cluster of Gln Gln Asp 0.876 0.94 0.96 0.86 FALSE INCHIKEY:QYKBTDOAMKORGL-FXQIFTODSA-N C 14H 23N 5O 8 389.2 15.52 Gln Gln Asp 0.876 0.94 0.96 0.86 FALSE INCHIKEY:QYKBTDOAMKORGL-FXQIFTODSA-N C 14H 23N 5O 8 389.2 15.52 Glu Asn Gln 0.776 0.94 0.96 0.63 FALSE INCHIKEY:MLCPTRRNICEKIS-FXQIFTODSA-N C 14H 23N 5O 8 389.2 15.52 Cluster of Tris(2-butoxyethyl) phosphate 0.876 0.98 0.98 0.95 0.8 FALSE CASNO:78-51-3 C 18H 39O 7P 398.2 23.49 Tris(2-butoxyethyl) phosphate 0.876 0.98 0.98 0.95 0.8 FALSE CASNO:78-51-3 C 18H 39O 7P 398.2 23.49 Vibsanin B 0.785 0.83 0.78 0.66 0.8 FALSE CASNO:72506-15-1 C 25H 36O 5 416.3 23.5 PC(O-10:1(9E)/2:0) 0.759 0.84 0.96 0.41 FALSE INCHIKEY:BPFZLUFVUFISLU-HXUWFJFHSA-N C 20H 40NO 7P 437.3 23.5 L-Carnitine 0.875 0.99 0.9 0.99 0.97 FALSE CASNO:541-15-1 C 7H 15NO 3 161.1 1.58 L-Tyrosine 0.874 1 0.99 0.93 0.88 FALSE CASNO:60-18-4 C 9H 11NO 3 181.1 3.35 PE(18:1(9Z)/0:0)_RT2 0.873 0.97 0.97 0.95 0.71 FALSE CASNO:89576-29-4 C 23H 46NO 7P 479.3 22.66 Cluster of Netilmicin 0.873 0.9 0.97 0.94 FALSE HMDB:HMDB15090 C 21H 41N 5O 7 475.3 12.16 Netilmicin 0.873 0.9 0.97 0.94 FALSE HMDB:HMDB15090 C 21H 41N 5O 7 475.3 12.16 LysoPC(16:1(9Z)) 0.703 0.6 0.91 0.9 FALSE HMDB:HMDB10383 C 24H 48NO 7P 493.3 12.16 Cluster of Gly Thr Ser 0.873 0.99 0.71 FALSE INCHIKEY:FFALDIDGPLUDKV-ZDLURKLDSA-N C 9H 17N 3O 6 263.1 1.82 Gly Thr Ser 0.873 0.99 0.71 FALSE INCHIKEY:FFALDIDGPLUDKV-ZDLURKLDSA-N C 9H 17N 3O 6 263.1 1.82 Glycerophosphocholine 0.87 0.97 0.88 1 0.99 FALSE CASNO:28319-77-9 C 8H 20NO 6P 257.1 1.82 maltotetraose 0.848 0.96 0.96 0.57 FALSE CASNO:34612-38-9 C 24H 42O 21 666.2 1.83 Gly Glu Gly Thr Glu_RT1 0.817 0.51 0.77 0.99 FALSE INCHIKEY:UQOUPMQTAQQKTC-HTQGBYLWSA-N C 18H 29N 5O 11 491.2 1.8 Asn Gln Gln 0.817 0.58 0.96 0.99 FALSE INCHIKEY:PQAIOUVVZCOLJK-FXQIFTODSA-N C 14H 24N 6O 7 388.2 1.83 Thr Thr Trp 0.797 0.84 0.77 0.71 FALSE INCHIKEY:CSZFFQBUTMGHAH-UAXMHLISSA-N C 19H 26N 4O 6 406.2 1.84 Laminaritetraose 0.756 0.96 0.54 0.57 FALSE CASNO:26212-72-6 C 24H 42O 21 666.2 1.82 N-Methyl-a-aminoisobutyric acid_RT1 0.751 1 0.56 0.85 0.71 FALSE HMDB:HMDB02141 C 5H 11NO 2 117.1 1.83 Asn Thr Gln Glu 0.742 0.51 0.77 0.99 FALSE INCHIKEY:UYHQTYVZZMLWDW-AXNWQNLUSA-N C 18H 30N 6O 10 490.2 1.8 Gly Ser Thr 0.723 0.99 0.5 FALSE INCHIKEY:LCRDMSSAKLTKBU-ZDLURKLDSA-N C 9H 17N 3O 6 263.1 1.81 Gln Gln Asn 0.717 0.58 0.96 0.34 FALSE INCHIKEY:CITDWMLWXNUQKD-FXQIFTODSA-N C 14H 24N 6O 7 388.2 1.84 Ser Asp Arg Asp_RT1 0.713 0.9 0.79 0.22 FALSE INCHIKEY:XINLDAKYIVOHON-XKNYDFJKSA-N C 17H 29N 7O 10 491.2 1.77 Isovalerylcarnitine 0.873 0.99 0.89 1 0.93 FALSE HMDB:HMDB00688 C 12H 23NO 4 245.2 9.98 Cluster of (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid_RT2 0.873 0.99 0.49 FALSE CASNO:51146-90-8 C 18H 32O 5 328.2 21.57 (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid_RT2 0.873 0.99 0.49 FALSE CASNO:51146-90-8 C 18H 32O 5 328.2 21.57 8-hydroxy-9,11-octadecadiynoic acid_RT2 0.761 0.99 0.89 0.49 FALSE INCHIKEY:PAJZUMALTGAWTA-UHFFFAOYSA-N C 18H 28O 3 292.2 21.62 9,12,13,TriHODE_RT2 0.723 0.99 0.14 FALSE INCHIKEY:MKYUCBXUUSZMQB-NMABCHCUSA-N C 18H 32O 5 328.2 21.53 4-Bromo-3-ethoxy-5-methylisoxazole_RT2 0.872 0.59 0.99 0.86 0.52 FALSE CASNO:169310-98-9 C 6H 8BrNO 2 205 34.74 3,5-Di-tert-butyl-2-hydroxybenzaldehyde 0.871 1 0.97 0.93 0.98 FALSE CASNO:37942-07-7 C 15H 22O 2 234.2 22.7 Dibutyl adipate_RT5 0.87 0.99 0.97 0.93 0.69 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 36.03 Cluster of Ser Val Asn Glu 0.869 0.9 0.96 0.64 FALSE INCHIKEY:WRIZLPRLTLEZIX-YVNDNENWSA-N C 17H 29N 5O 9 447.2 2.15 Ser Val Asn Glu 0.869 0.9 0.96 0.64 FALSE INCHIKEY:WRIZLPRLTLEZIX-YVNDNENWSA-N C 17H 29N 5O 9 447.2 2.15 Olmesartan 0.752 0.76 0.97 0.64 FALSE HMDB:HMDB14420 C 24H 26N 6O 3 446.2 2.12 Cluster of Phosphocholine 0.868 0.99 0.87 0.99 0.99 FALSE CASNO:107-73-3 C 5H 14NO 4P 183.1 1.79 Phosphocholine 0.868 0.99 0.87 0.99 0.99 FALSE CASNO:107-73-3 C 5H 14NO 4P 183.1 1.79 Gln Asn 0.833 1 0.8 0.99 FALSE INCHIKEY:DXJZITDUDUPINW-WHFBIAKZSA-N C 9H 16N 4O 5 260.1 1.8 2-Propylthiazolo[4,5-c]quinolin-4-amine 0.823 0.75 0.89 0.49 FALSE CASNO:256922-53-9 C 13H 13N 3S 243.1 1.79 Taurine 0.766 0.99 0.9 0.49 FALSE CASNO:107-35-7 C 2H 7NO 3S 125 1.77 4-[4-(Trifluoromethoxy)phenoxy]piperidine 0.744 0.83 0.92 0.12 FALSE CASNO:287952-67-4 C 12H 14F 3NO 2 261.1 1.81 3-Amino-3-(4-fluorophenyl)propionic acid 0.728 0.51 0.55 0.75 0.99 FALSE CASNO:325-89-3 C 9H 10FNO 2 183.1 1.78 L-Cystine 0.866 1 0.89 0.97 0.87 FALSE CASNO:56-89-3 C 6H 12N 2O 4S 2 240 1.66 Di-n-octyl phthalate_RT1 0.866 0.98 0.99 0.87 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 10.3 Palmitoyl-EA 0.866 0.99 0.9 0.97 0.58 FALSE INCHIKEY:HXYVTAGFYLMHSO-UHFFFAOYSA-N C 18H 37NO 2 299.3 26.2 Di-n-octyl phthalate_RT3 0.866 0.98 0.99 0.74 FALSE CASNO:117-84-0 C 24H 38O 4 390.3 38.69 Cinnamyl alcohol_RT2 0.865 1 0.88 0.98 0.84 FALSE CASNO:104-54-1 C 9H 10O 134.1 16.02 Adipic acid diisononyl ester_RT5 0.862 0.97 0.98 0.91 0.56 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 38.54 3-Cyclohexyl-1,1-dimethylurea 0.861 1 0.99 0.89 0.99 FALSE CASNO:31468-12-9 C 9H 18N 2O 170.1 14.72 6-Aminohexanamide_RT3 0.861 0.99 0.84 0.99 0.76 FALSE CASNO:373-04-6 C 6H 14N 2O 130.1 11.11 Cluster of Erucamide_RT3 0.861 1 0.98 0.9 0.87 FALSE CASNO:112-84-5 C 22H 43NO 337.3 33.04 Erucamide_RT3 0.861 1 0.98 0.9 0.87 FALSE CASNO:112-84-5 C 22H 43NO 337.3 33.04 Eicosanoyl-EA_RT3 0.783 1 0.98 0.46 0.87 FALSE CASNO:94421-69-9 C 22H 45NO 2 355.3 33.43 Erucamide_RT2 0.859 1 0.88 0.96 0.81 FALSE CASNO:112-84-5 C 22H 43NO 337.3 29.74 Adipic acid diisononyl ester_RT3 0.859 0.98 0.95 0.92 0.72 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 11.39 Cluster of 2-Hydroxybenzene-1-carbothioamide 0.859 0.99 0.86 0.98 1 FALSE CASNO:7133-90-6 C 7H 7NOS 153 15.52 2-Hydroxybenzene-1-carbothioamide 0.859 0.99 0.86 0.98 1 FALSE CASNO:7133-90-6 C 7H 7NOS 153 15.52 1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol 0.85 0.87 0.91 0.57 FALSE CASNO:854678-00-5 C 10H 6F 4N 2O 246 15.53 2-Hydroxy-3-nitropropanoic acid 0.741 0.97 0.84 1 FALSE CASNO:36629-54-6 C 3H 5NO 5 135 15.52 Ethyl 3-isothiocyanato-1H-indole-2-carboxylate 0.74 0.62 0.71 0.57 FALSE CASNO:204635-82-5 C 12H 10N 2O 2S 246 15.53 Cystamine 0.707 0.93 0.33 FALSE CASNO:51-85-4 C 4H 12N 2S 2 152 15.54 Lenticin 0.858 0.99 0.85 0.98 0.47 FALSE HMDB:HMDB61115 C 14H 18N 2O 2 246.1 11.08 Cluster of Echinulin 0.858 0.75 1 0.82 FALSE CASNO:1859-87-6 C 29H 39N 3O 2 461.3 19.24 Echinulin 0.858 0.75 1 0.82 FALSE CASNO:1859-87-6 C 29H 39N 3O 2 461.3 19.24 AMC Arachidonoyl Amide 0.732 0.63 0.98 0.18 FALSE INCHIKEY:IQPBUDMTXHWSHB-ZKWNWVNESA-N C 30H 39NO 3 461.3 19.24 Tri(propylene glycol) butyl ether 0.857 1 0.84 0.98 0.89 FALSE CASNO:55934-93-5 C 13H 28O 4 248.2 17.97 Kynurenic acid 0.856 1 1 0.87 0.64 FALSE CASNO:492-27-3 C 10H 7NO 3 189 12.34 LysoPC(16:0)_RT1 0.856 0.97 1 0.88 0.83 FALSE HMDB:HMDB10382 C 24H 50NO 7P 495.3 21.59 Cluster of Uric acid 0.856 0.99 0.99 0.88 0.94 FALSE CASNO:69-93-2 C 5H 4N 4O 3 168 3.11 Uric acid 0.856 0.99 0.99 0.88 0.94 FALSE CASNO:69-93-2 C 5H 4N 4O 3 168 3.11 Mefloquine 0.823 0.99 0.77 0.94 FALSE CASNO:53230-10-7 C 17H 16F 6N 2O 378.1 3.15 Thr-His-OH 0.706 0.93 0.75 0.21 FALSE INCHIKEY:GGPLYWKAFCPOMD-SKDRFNHKSA-N C 16H 18N 4O 7 378.1 3.19 Paraxanthine 0.856 1 0.96 0.9 0.91 FALSE CASNO:611-59-6 C 7H 8N 4O 2 180.1 10.45 Choline 0.855 0.99 0.87 0.95 0.97 FALSE CASNO:62-49-7 C 5H 13NO 103.1 1.55 Debrisoquin_RT2 0.855 1 0.91 0.93 0.86 FALSE CASNO:1131-64-2 C 10H 13N 3 175.1 17.59 Cluster of Roxindole 0.855 0.93 0.9 0.71 FALSE CASNO:112192-04-8 C 23H 26N 2O 346.2 34.96 Roxindole 0.855 0.93 0.9 0.71 FALSE CASNO:112192-04-8 C 23H 26N 2O 346.2 34.96 2-{Bis[4-(dimethylamino)phenyl]methyl}phenol 0.755 0.93 0.9 0.25 FALSE CASNO:6310-64-1 C 23H 26N 2O 346.2 34.96 Cluster of Lys Leu Gln 0.854 0.9 0.99 0.7 0.96 FALSE INCHIKEY:ONPDTSFZAIWMDI-AVGNSLFASA-N C 17H 33N 5O 5 387.2 11.7 Lys Leu Gln 0.854 0.9 0.99 0.7 0.96 FALSE INCHIKEY:ONPDTSFZAIWMDI-AVGNSLFASA-N C 17H 33N 5O 5 387.2 11.7 cannogenin 0.739 0.65 0.99 0.96 FALSE INCHIKEY:JNTNUSUPTSNMNJ-NNNAONFXSA-N C 23H 32O 5 388.2 11.7 Cluster of 6-Sialylgalactose 0.853 0.97 1 0.67 0.95 FALSE CASNO:35259-23-5 C 17H 29NO 14 471.2 3.05 6-Sialylgalactose 0.853 0.97 1 0.67 0.95 FALSE CASNO:35259-23-5 C 17H 29NO 14 471.2 3.05 Glutamyl-Tyrosine_RT2 0.745 0.77 0.95 0.84 FALSE HMDB:HMDB28831 C 14H 17N 2O 6 309.1 3.04 Cluster of BENZYLBUTYLPHTHALATE_RT4 0.852 0.99 0.83 0.97 0.27 FALSE CASNO:85-68-7 C 19H 20O 4 312.1 38.72 BENZYLBUTYLPHTHALATE_RT4 0.852 0.99 0.83 0.97 0.27 FALSE CASNO:85-68-7 C 19H 20O 4 312.1 38.72 Nordentatin_RT3 0.764 0.99 0.83 0.46 0.63 FALSE CASNO:17820-07-4 C 19H 20O 4 312.1 39.12 trans-Cinnamoylcocaine_RT2 0.76 0.99 0.83 0.5 0.63 FALSE CASNO:50763-20-7 C 19H 23NO 4 329.2 39.04 N-Isobutyl-3-methylbutanamide 0.851 1 0.98 0.86 0.99 FALSE CASNO:122348-74-7 C 9H 19NO 157.1 17.71 Erucamide_RT1 0.849 1 0.97 0.87 0.6 FALSE CASNO:112-84-5 C 22H 43NO 337.3 22.42 Adipic acid diisononyl ester_RT4 0.847 0.98 0.92 0.9 0.57 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 37.2 Adipic acid diisononyl ester_RT2 0.847 0.98 0.9 0.92 0.7 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 8.05 Dibutyl adipate_RT2 0.847 1 0.91 0.9 0.81 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 11.38 Dibutyl adipate_RT1 0.846 1 0.92 0.89 0.77 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 0.27 Adipic acid diisononyl ester_RT1 0.846 0.98 0.89 0.92 0.65 FALSE CASNO:928716-02-3 C 24H 46O 4 398.3 3.75 Theobromine 0.843 1 0.94 0.87 0.95 FALSE CASNO:83-67-0 C 7H 8N 4O 2 180.1 9.71 Cluster of 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid_RT2 0.841 1 0.82 0.69 FALSE CASNO:37789-64-3 C 12H 17NO 4 239.1 39.43 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid_RT2 0.841 1 0.82 0.69 FALSE CASNO:37789-64-3 C 12H 17NO 4 239.1 39.43 2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide 0.758 1 0.87 0.69 FALSE HMDB:HMDB38336 C 9H 11NO 4 197.1 39.42 bk-MDDMA_RT2 0.741 1 0.82 0.34 FALSE CASNO:109367-07-9 C 12H 15NO 3 221.1 39.44 N-Butyl-1H-1,3-benzodiazol-2-amine_RT2 0.84 1 0.85 0.92 0.89 FALSE CASNO:51314-51-3 C 11H 15N 3 189.1 18.79 4-Fluoro-DL-tryptophan 0.838 0.73 0.86 1 0.91 FALSE CASNO:25631-05-4 C 11H 11FN 2O 2 222.1 12.37 Oxybenzone 0.837 1 0.99 0.82 0.6 FALSE HMDB:HMDB15497 C 14H 12O 3 228.1 21.03 Cluster of PC(2:0/18:1(9Z)) 0.834 0.65 0.98 0.89 FALSE INCHIKEY:QXMOMRCLDDYEGS-ZYRNGQCSSA-N C 28H 54NO 8P 563.4 12.52 PC(2:0/18:1(9Z)) 0.834 0.65 0.98 0.89 FALSE INCHIKEY:QXMOMRCLDDYEGS-ZYRNGQCSSA-N C 28H 54NO 8P 563.4 12.52 PS(22:0/0:0) 0.734 0.65 0.98 0.84 FALSE INCHIKEY:HRFWJAJQKOFYDE-FTJBHMTQSA-N C 28H 56NO 9P 581.4 12.52 PG(22:2(13Z,16Z)/0:0) 0.733 0.65 0.97 0.89 FALSE INCHIKEY:OVSIODCMSUUMOS-XFNLLIJISA-N C 28H 53O 9P 564.3 12.53 Dibutyl adipate_RT4 0.833 0.99 0.84 0.91 0.66 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 24.16 Di(2-nonyl) phthalate_RT5 0.832 0.98 0.92 0.86 0.37 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 37.81 Debrisoquin_RT1 0.829 1 0.81 0.91 0.72 FALSE CASNO:1131-64-2 C 10H 13N 3 175.1 17.13 Cluster of PC(18:2(2E,4E)/0:0)_RT1 0.829 0.63 0.97 0.94 FALSE INCHIKEY:CLDXAAPENVNFAW-JRMAHNDFSA-N C 26H 50NO 7P 519.3 12.37 PC(18:2(2E,4E)/0:0)_RT1 0.829 0.63 0.97 0.94 FALSE INCHIKEY:CLDXAAPENVNFAW-JRMAHNDFSA-N C 26H 50NO 7P 519.3 12.37 Digoxigenin monodigitoxoside 0.713 0.74 0.87 0.94 FALSE HMDB:HMDB60819 C 29H 44O 8 520.3 12.37 PC(2:0/16:0)_RT1 0.705 0.63 0.9 0.89 FALSE INCHIKEY:KDXVSDQFHRZPKV-RUZDIDTESA-N C 26H 52NO 8P 537.3 12.37 Cluster of 4-Hydroxybenzaldehyde 0.829 0.98 0.91 0.76 FALSE CASNO:123-08-0 C 7H 6O 2 122 12.01 4-Hydroxybenzaldehyde 0.829 0.98 0.91 0.76 FALSE CASNO:123-08-0 C 7H 6O 2 122 12.01 Hippuric acid_RT2 0.779 1 0.16 0.99 0.94 FALSE CASNO:495-69-2 C 9H 9NO 3 179.1 12.02 Cluster of Caffeine_RT2 0.825 1 0.94 0.82 0.82 FALSE CASNO:58-08-2 C 8H 10N 4O 2 194.1 39.25 Caffeine_RT2 0.825 1 0.94 0.82 0.82 FALSE CASNO:58-08-2 C 8H 10N 4O 2 194.1 39.25 Veratramine_RT2 0.72 0.53 0.7 0.82 FALSE CASNO:60-70-8 C 27H 39NO 2 409.3 38.98 (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid_RT2 0.824 1 0.98 0.79 0.81 FALSE INCHIKEY:LKLLJYJTYPVCID-JVVXYUKTSA-N C 18H 32O 4 312.2 20.03 15(S)-15-methyl PGF2.alpha. isopropyl ester_RT1 0.824 0.83 0.94 0.87 0.84 FALSE CASNO:157283-72-2 C 24H 42O 5 410.3 24.27 L-Propionylcarnitine_RT1 0.82 1 0.66 0.99 0.9 FALSE CASNO:20064-19-1 C 10H 19NO 4 217.1 2.1 Cluster of Diethyl phthalate_RT1 0.82 1 0.76 0.51 FALSE CASNO:84-66-2 C 12H 14O 4 222.1 18.72 Diethyl phthalate_RT1 0.82 1 0.76 0.51 FALSE CASNO:84-66-2 C 12H 14O 4 222.1 18.72 Methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate_RT1 0.72 1 0.76 0.06 FALSE CASNO:54503-20-7 C 12H 17NO 4 239.1 18.69 Spiculisporic acid 0.819 0.99 0.99 0.77 0.9 FALSE CASNO:469-77-2 C 17H 28O 6 328.2 18.96 Cluster of Trp Asn Ile 0.817 0.91 0.91 0.64 0.96 FALSE INCHIKEY:LAIUAVGWZYTBKN-VHWLVUOQSA-N C 21H 29N 5O 5 431.2 19.26 Trp Asn Ile 0.817 0.91 0.91 0.64 0.96 FALSE INCHIKEY:LAIUAVGWZYTBKN-VHWLVUOQSA-N C 21H 29N 5O 5 431.2 19.26 Gln Val Trp 0.704 0.91 0.91 0.3 0.75 FALSE INCHIKEY:FTMLQFPULNGION-ZVZYQTTQSA-N C 21H 29N 5O 5 431.2 19.25 Di(2-nonyl) phthalate_RT2 0.817 0.98 0.88 0.53 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 4.73 6-Aminohexanamide_RT2 0.816 0.99 0.64 0.99 0.77 FALSE CASNO:373-04-6 C 6H 14N 2O 130.1 9.56 Creatinine 0.816 0.99 0.87 0.84 0.89 FALSE CASNO:60-27-5 C 4H 7N 3O 113.1 1.59 Estradiol 0.816 1 0.95 0.78 0.73 FALSE HMDB:HMDB00151 C 18H 24O 2 272.2 24.07 LysoPC(18:0) 0.812 0.98 0.96 0.77 0.38 FALSE HMDB:HMDB10384 C 26H 54NO 7P 523.4 24.63 Cluster of 5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one 0.811 1 0.73 0.74 FALSE CASNO:2237225-41-9 C 11H 14O 3 194.1 13.76 5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one 0.811 1 0.73 0.74 FALSE CASNO:2237225-41-9 C 11H 14O 3 194.1 13.76 Tranylcypromine_RT1 0.79 1 0.61 0.93 0.74 FALSE HMDB:HMDB14890 C 9H 11N 133.1 13.77 1-Methyl-4-(4'-hydroxystyryl)pyridinium cation 0.713 0.66 0.91 0.57 FALSE CASNO:113674-52-5 C 14H 14NO 212.1 13.75 Cluster of Scytonemin 0.811 0.89 0.79 0.67 FALSE INCHIKEY:CGZKSPLDUIRCIO-RPCRKUJJSA-N C 36H 20N 2O 4 544.1 2.3 Scytonemin 0.811 0.89 0.79 0.67 FALSE INCHIKEY:CGZKSPLDUIRCIO-RPCRKUJJSA-N C 36H 20N 2O 4 544.1 2.3 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2,3-dihydrochromen-4-one 0.76 0.86 0.95 0.07 FALSE CASNO:1212344-22-3 C 30H 24O 10 544.1 2.29 Cluster of Hippuric acid_RT1 0.809 1 0.38 0.94 0.91 FALSE CASNO:495-69-2 C 9H 9NO 3 179.1 3.04 Hippuric acid_RT1 0.809 1 0.38 0.94 0.91 FALSE CASNO:495-69-2 C 9H 9NO 3 179.1 3.04 3,5-Dichloroaniline 0.741 1 0.91 0.59 0.33 FALSE CASNO:626-43-7 C 6H 5Cl 2N 161 3.14 N-(4-Piperidinyl)cyclohexanecarboxamide 0.808 1 0.89 0.8 0.94 FALSE CASNO:78555-36-9 C 12H 22N 2O 210.2 22.52 Cluster of 2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]-4-piperidinyl]- 0.807 0.93 0.76 0.27 FALSE CASNO:612847-09-3 C 34H 29N 7O 551.2 2.02 2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-phenyl-1H-imidazo[4,5-g]quinoxalin-7-yl)phenyl]methyl]-4-piperidinyl]- 0.807 0.93 0.76 0.27 FALSE CASNO:612847-09-3 C 34H 29N 7O 551.2 2.02 Pro Phe Met Thr Gly 0.757 0.97 0.88 0.17 FALSE INCHIKEY:GGVXEVOBRPMJDI-KQGMHSTHSA-N C 25H 37N 5O 7S 551.2 2.01 Nicotinamide ribotide 0.724 1 0.27 FALSE HMDB:HMDB00229 C 11H 15N 2O 8P 334.1 2.03 Methyl aminolevulinate_RT2 0.807 1 0.96 0.75 0.85 FALSE HMDB:HMDB15127 C 6H 11NO 3 145.1 35.92 (-)-N6-(2-Phenylisopropyl)adenosine 0.807 0.74 0.96 0.83 0.63 FALSE CASNO:38594-96-6 C 19H 23N 5O 4 385.2 22.01 BENZYLBUTYLPHTHALATE_RT1 0.805 0.99 0.62 0.97 0.19 FALSE CASNO:85-68-7 C 19H 20O 4 312.1 0.25 Monolaurin 0.805 1 0.99 0.72 0.51 FALSE CASNO:142-18-7 C 15H 30O 4 274.2 22.02 3,7-Dihydroxy-9,11-eremophiladien-8-one 0.805 1 0.93 0.76 0.72 FALSE CASNO:129602-11-5 C 15H 22O 3 250.2 22.1 Sertraline 0.805 0.99 1 0.72 0.29 FALSE CASNO:79617-96-2 C 17H 17Cl 2N 305.1 14.16 Abscisic alcohol_RT1 0.802 1 0.99 0.71 0.94 FALSE CASNO:113472-20-1 C 15H 22O 3 250.2 14.9 4,7-Dimethyl-1,3-benzothiazol-2-ylamine 0.801 1 0.9 0.77 0.94 FALSE CASNO:78584-08-4 C 9H 10N 2S 178.1 12.89 Elaidamide 0.801 1 0.97 0.72 0.31 FALSE INCHIKEY:FATBGEAMYMYZAF-MDZDMXLPSA-N C 18H 35NO 281.3 27.8 MG(18:1(11E)/0:0/0:0)[rac] 0.799 1 1 0.07 FALSE INCHIKEY:KJHYUSLWTPMFTN-BQYQJAHWSA-N C 21H 40O 4 356.3 27.93 C16 Sphinganine 0.799 1 1 0.46 FALSE INCHIKEY:ZKLREJQHRKUJHD-JKSUJKDBSA-N C 16H 35NO 2 273.3 27.24 Phytyl diphosphate 0.799 0.99 1 0.89 FALSE HMDB:HMDB11116 C 20H 42O 7P 2 456.2 21.36 dodecanamide 0.798 1 0.99 0.9 FALSE INCHIKEY:ILRSCQWREDREME-UHFFFAOYSA-N C 12H 25NO 199.2 11.51 bacteriohopane-32,33,34,35-tetrol_RT3 0.798 1 1 0.02 FALSE INCHIKEY:JMKBTQYGOKJMBJ-TVWNWXJJSA-N C 35H 62O 4 546.5 29.74 Dehydroxyzyleuton 0.798 1 0.99 0.8 FALSE HMDB:HMDB13970 C 11H 12N 2OS 220.1 16.19 N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide 0.797 1 0.99 0.92 FALSE HMDB:HMDB32240 C 14H 23NO 221.2 12.87 Armillarin 0.797 0.99 1 0.9 FALSE HMDB:HMDB39380 C 24H 30O 6 414.2 19.75 Acetal R 0.797 1 0.99 0.92 FALSE HMDB:HMDB36824 C 13H 20O 2 208.1 18.82 Di(2,6-dimethyl-4-heptyl) phthalate_RT3 0.797 0.98 0.83 0.6 FALSE CASNO:103048-19-7 C 26H 42O 4 418.3 10.01 N-Hexadecanoylpyrrolidine 0.797 1 0.99 0.03 FALSE HMDB:HMDB32740 C 20H 39NO 309.3 30.21 Diepomuricanin A_RT1 0.796 0.99 0.99 0.01 FALSE HMDB:HMDB40921 C 35H 62O 4 546.5 28 Di(2-nonyl) phthalate_RT4 0.796 0.98 0.83 0.64 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 11.4 12-amino-dodecanoic acid 0.796 1 0.99 0.98 FALSE INCHIKEY:PBLZLIFKVPJDCO-UHFFFAOYSA-N C 12H 25NO 2 215.2 20.04 Hexacosanedioic acid_RT2 0.795 0.97 1 0.87 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 11.41 PE(18:2(9Z,12Z)/0:0)_RT1 0.795 0.97 1 0.94 FALSE INCHIKEY:DBHKHNGBVGWQJE-USWSLJGRSA-N C 23H 44NO 7P 477.3 20.7 3-Ethyl-1,2-benzenediol_RT2 0.795 1 0.99 0.93 FALSE HMDB:HMDB40177 C 8H 10O 2 138.1 16.22 Vaccenic acid_RT2 0.795 1 0.98 0.7 0.91 FALSE CASNO:693-72-1 C 18H 34O 2 282.3 24.55 Erucamide_RT4 0.795 0.99 0.97 0.71 0.36 FALSE CASNO:112-84-5 C 22H 43NO 337.3 34.95 Chaetoglobosin N_RT2 0.794 0.98 0.99 0.52 FALSE HMDB:HMDB31919 C 33H 38N 2O 5 542.3 35.27 PE(P-16:0/0:0) 0.794 0.97 1 0.77 FALSE INCHIKEY:QYTPGOPLNFESQC-NUTQULCTSA-N C 21H 44NO 6P 437.3 22.73 Rolliacocin 0.793 0.96 1 0.16 FALSE HMDB:HMDB34018 C 35H 64O 7 596.5 27.45 Mayolene-17_RT2 0.793 0.99 0.98 0 FALSE INCHIKEY:WDLVKNXUHCBUJP-YRFDIYPKSA-N C 35H 62O 4 546.5 28.12 Cluster of Docosahexaenoylglycine 0.793 0.63 0.86 0.42 FALSE CASNO:132850-40-9 C 24H 35NO 3 385.3 11.96 Docosahexaenoylglycine 0.793 0.63 0.86 0.42 FALSE CASNO:132850-40-9 C 24H 35NO 3 385.3 11.96 Lys-Lys-Lys 0.781 0.91 0.99 0.42 FALSE INCHIKEY:WBSCNDJQPKSPII-UHFFFAOYSA-N C 18H 38N 6O 4 402.3 11.95 Oxybutynin 0.771 0.58 0.24 FALSE CASNO:5633-20-5 C 22H 31NO 3 357.2 11.96 Lys Lys Thr 0.704 0.91 0.2 FALSE INCHIKEY:PLDJDCJLRCYPJB-VOAKCMCISA-N C 16H 33N 5O 5 375.2 11.96 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene 0.792 1 0.98 0.93 FALSE HMDB:HMDB30007 C 11H 16O 2 180.1 17.37 Hexacosanedioic acid_RT4 0.791 0.97 0.99 0.78 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 39.13 Osmundalin_RT2 0.791 0.99 0.98 0.74 FALSE HMDB:HMDB31304 C 12H 18O 8 290.1 2.01 Hydroxypropionylcarnitine 0.791 1 0.97 0.71 FALSE HMDB:HMDB13125 C 10H 19NO 5 233.1 13.61 1-(2-Pyrimidinyl)-3-piperidinamine 0.79 1 0.81 0.8 0.77 FALSE CASNO:1146290-25-6 C 9H 14N 4 178.1 16.03 Chaetoglobosin N_RT1 0.79 0.98 0.98 0.29 FALSE HMDB:HMDB31919 C 33H 38N 2O 5 542.3 24.59 PE(18:2(9Z,12Z)/0:0)_RT2 0.79 0.97 0.98 0.79 FALSE INCHIKEY:DBHKHNGBVGWQJE-USWSLJGRSA-N C 23H 44NO 7P 477.3 21.09 Galacto-N-biose 0.79 0.99 0.98 0.48 FALSE CASNO:20972-29-6 C 14H 25NO 11 383.1 1.87 Lactose 6-phosphate 0.79 0.97 0.98 0.57 FALSE HMDB:HMDB06789 C 12H 23O 14P 422.1 2.63 Auxin b_RT2 0.79 0.99 0.97 0.49 FALSE HMDB:HMDB38484 C 18H 30O 4 310.2 21.46 Tridodecylamine 0.79 0.97 0.98 0.51 FALSE HMDB:HMDB37822 C 36H 75N 521.6 26.37 Hexacosanedioic acid_RT3 0.79 0.97 0.98 0.73 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 37.04 PC(7:0/O-8:0)_RT1 0.789 0.97 0.98 0.77 FALSE INCHIKEY:NDLORRZUDRJBPC-JOCHJYFZSA-N C 23H 48NO 7P 481.3 23.37 Dihydro-3-(1-octenyl)-2,5-furandione 0.789 1 0.97 0.75 FALSE HMDB:HMDB37816 C 12H 18O 3 210.1 14.13 N-methyl hexanamide 0.788 0.99 0.97 0.87 FALSE INCHIKEY:RSPBQSYWXAROOO-UHFFFAOYSA-N C 7H 15NO 129.1 13.96 Succinyladenosine 0.788 0.98 0.97 0.65 FALSE HMDB:HMDB00912 C 14H 17N 5O 8 383.1 9.93 Cytidine 2'-phosphate 0.788 1 0.96 0.58 FALSE HMDB:HMDB11692 C 9H 14N 3O 8P 323.1 2.53 Elaidic carnitine_RT3 0.787 0.99 0.96 0.44 FALSE HMDB:HMDB06464 C 25H 47NO 4 425.4 27.38 Hexapropylene glycol monobutyl ether 0.787 1 0.96 0.64 FALSE CASNO:58797-45-8 C 22H 46O 7 422.3 2.94 Methylisoeugenol 0.786 1 0.86 0.75 0.75 FALSE CASNO:93-16-3 C 11H 14O 2 178.1 13.31 Di(2-nonyl) phthalate_RT1 0.786 0.98 0.81 0.61 FALSE CASNO:59431-96-8 C 26H 42O 4 418.3 1.4 Corossolone_RT2 0.786 0.98 0.97 0.07 FALSE HMDB:HMDB38037 C 35H 62O 6 578.5 27.92 Cluster of N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 0.785 0.99 0.82 0.58 0.95 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 3.03 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2 0.785 0.99 0.82 0.58 0.95 FALSE CASNO:24967-27-9 C 11H 17NO 8 291.1 3.03 Niacinamide 0.765 1 0.49 0.93 0.95 FALSE CASNO:98-92-0 C 6H 6N 2O 122 3.02 N-Succinyl-L,L-2,6-diaminopimelate_RT2 0.738 0.99 0.82 0.54 FALSE HMDB:HMDB12267 C 11H 18N 2O 7 290.1 3.04 (9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid_RT2 0.785 1 0.96 0.62 FALSE HMDB:HMDB38555 C 18H 34O 5 330.2 18.66 PC(O-6:0/O-6:0)_RT1 0.785 0.96 0.97 0.93 FALSE INCHIKEY:IQYIEYGHUQSRSF-HXUWFJFHSA-N C 20H 44NO 6P 425.3 1.48 PC(13:0/0:0)_RT2 0.785 0.97 0.97 0.17 FALSE INCHIKEY:WNRCJJWBAXNAPE-HXUWFJFHSA-N C 21H 44NO 7P 453.3 21.98 alpha-hydroxysalmeterol 0.784 0.7 0.81 0.95 FALSE HMDB:HMDB61045 C 25H 37NO 5 431.3 11.93 DG(14:0/0:0/18:3n6)_RT2 0.784 0.99 0.96 0.16 FALSE HMDB:HMDB55968 C 35H 62O 5 562.5 32.32 2-Amino-5-methylhexanoic acid 0.784 0.99 0.81 0.78 0.87 FALSE CASNO:3558-32-5 C 7H 15NO 2 145.1 13.49 Hexapropylene glycol 0.784 0.99 0.97 0.67 0.8 FALSE CASNO:52794-80-6 C 18H 38O 7 366.3 15.3 1,8-Octanedithiol_RT3 0.784 0.94 0.98 0.72 FALSE HMDB:HMDB40348 C 8H 18S 2 178.1 39.27 5-Chloro-2-hydroxy-3-nitrobenzoic acid 0.781 0.9 0.99 0.41 FALSE CASNO:7195-78-0 C 7H 4ClNO 5 217 36.68 Elaidic carnitine_RT1 0.781 1 0.94 0.68 FALSE HMDB:HMDB06464 C 25H 47NO 4 425.4 0.26 DG(18:3(6Z,9Z,12Z)/17:2(9Z,12Z)/0:0)[iso2] 0.779 0.89 0.99 0.43 FALSE INCHIKEY:RMJIFWVSRWTDRC-RMUYVVDSSA-N C 38H 64O 5 600.5 28 N-Methylglycine N,N-dimethylamide 0.779 0.99 0.94 0.5 FALSE CASNO:1857-20-1 C 5H 12N 2O 116.1 2.19 N-Butyl-1H-1,3-benzodiazol-2-amine_RT1 0.778 1 0.58 0.91 0.48 FALSE CASNO:51314-51-3 C 11H 15N 3 189.1 18.32 Gentamicin_RT1 0.776 0.9 0.98 0.86 FALSE HMDB:HMDB14936 C 21H 43N 5O 7 477.3 11.94 S-Propyl 1-propanesulfinothioate_RT1 0.776 0.93 0.96 0.86 FALSE HMDB:HMDB34394 C 6H 14OS 2 166 2.94 Faradiol laurate 0.776 0.92 0.97 0.03 FALSE HMDB:HMDB34840 C 42H 72O 3 624.5 27.49 Ser Thr Asn Glu 0.774 0.9 0.97 0.98 FALSE INCHIKEY:ZFPGNFOQZOVKBH-FJVRFIPSSA-N C 16H 27N 5O 10 449.2 1.74 Asp Gln Ala Asp 0.774 0.9 0.97 0.84 FALSE INCHIKEY:NYBZYIWAJKDUBH-JBDRJPRFSA-N C 16H 25N 5O 10 447.2 1.71 3-hydroxyoctadecanoylcarnitine_RT4 0.774 0.99 0.92 0.47 FALSE INCHIKEY:PWZJXSPDNGIODC-UHFFFAOYSA-N C 25H 49NO 5 443.4 36.29 1,2-tetracosanediol 0.773 1 0.92 0.15 FALSE INCHIKEY:PTSXVUICYWATQI-UHFFFAOYSA-N C 24H 50O 2 370.4 27.6 Furaneol 4-glucoside_RT1 0.772 1 0.92 0.2 FALSE HMDB:HMDB32992 C 12H 18O 8 290.1 2.04 Ethyl cellulose 0.772 0.85 0.99 0.43 FALSE HMDB:HMDB33370 C 20H 38O 11 454.2 11.93 Cluster of (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT5 0.772 0.87 0.98 0.06 FALSE INCHIKEY:SAODSJHDCZTVAT-JXJLEVNFSA-N C 27H 38O 4 426.3 34.17 (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT5 0.772 0.87 0.98 0.06 FALSE INCHIKEY:SAODSJHDCZTVAT-JXJLEVNFSA-N C 27H 38O 4 426.3 34.17 Jervine_RT2 0.722 0.87 0.98 0.32 0.25 FALSE CASNO:469-59-0 C 27H 39NO 3 425.3 34.5 Sorbitan oleate_RT1 0.771 0.84 1 0.15 FALSE INCHIKEY:NWGKJDSIEKMTRX-MDZDMXLPSA-N C 24H 44O 6 428.3 25.86 Pro Lys Lys 0.771 0.9 0.93 0.69 0.91 FALSE INCHIKEY:DWGFLKQSGRUQTI-IHRRRGAJSA-N C 17H 33N 5O 4 371.3 11.37 Dibutyl disulfide_RT2 0.771 0.94 0.94 0.82 FALSE HMDB:HMDB29569 C 8H 18S 2 178.1 8.83 (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT2 0.771 0.84 0.99 0.53 FALSE INCHIKEY:SAODSJHDCZTVAT-JXJLEVNFSA-N C 27H 38O 4 426.3 24.28 Gentamicin_RT2 0.77 0.9 0.96 0.24 FALSE HMDB:HMDB14936 C 21H 43N 5O 7 477.3 13 Methyl 2-chloro-4-pyridinecarboxylate 0.77 0.87 0.98 0.72 FALSE CASNO:58481-11-1 C 7H 6ClNO 2 171 0.05 Muricin H_RT1 0.77 0.96 0.93 0.6 FALSE HMDB:HMDB39453 C 35H 64O 6 580.5 28 11Z-Octadecenylcarnitine_RT2 0.77 1 0.91 0.54 FALSE HMDB:HMDB13338 C 25H 47NO 4 425.4 3.1 4-Chlorobenzoic acid 0.769 0.85 0.98 0.71 FALSE CASNO:74-11-3 C 7H 5ClO 2 156 35.67 L-Fuculose_RT2 0.769 1 0.91 0.84 FALSE HMDB:HMDB60267 C 6H 12O 5 164.1 6.93 Cassiastearoptene 0.768 1 0.59 0.88 0.81 FALSE CASNO:1504-74-1 C 10H 10O 2 162.1 16.81 N-Methylporphyroxine 0.768 0.94 0.93 0.86 FALSE HMDB:HMDB29376 C 21H 23NO 6 385.2 24.02 Palmitoylserotonin 0.767 0.82 0.99 0.23 FALSE CASNO:212707-51-2 C 26H 42N 2O 2 414.3 17.37 12-HOME(10E) 0.767 1 0.9 0.44 FALSE INCHIKEY:KQSRBPJISPYLOS-NTCAYCPXSA-N C 18H 34O 3 298.3 21.29 9,10-dimethoxy-13-hydroxy-11-octadecenoic acid 0.767 0.83 0.99 0.5 FALSE INCHIKEY:NOFLXSQXUWLFHC-FOCLMDBBSA-N C 20H 38O 5 358.3 25.99 12-Hydroxy-12-octadecanoylcarnitine_RT5 0.766 0.99 0.9 0.4 FALSE HMDB:HMDB13154 C 25H 49NO 5 443.4 37.42 C14 sphingosine 0.766 1 0.9 0.92 FALSE INCHIKEY:VDRZDTXJMRRVMF-NXFSIWHZSA-N C 14H 29NO 2 243.2 20.42 1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol 0.765 1 0.9 0.79 FALSE HMDB:HMDB31772 C 13H 20O 5 256.1 16.83 Dibutyl disulfide_RT1 0.765 0.94 0.93 0.75 FALSE HMDB:HMDB29569 C 8H 18S 2 178.1 0.25 6-Hydroxypentadecanedioic acid_RT2 0.764 0.98 0.9 0.91 FALSE HMDB:HMDB31885 C 15H 28O 5 288.2 3 (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone_RT4 0.764 0.86 0.96 0.02 FALSE INCHIKEY:SAODSJHDCZTVAT-JXJLEVNFSA-N C 27H 38O 4 426.3 33.19 Butyl (S)-3-hydroxybutyrate glucoside_RT2 0.762 0.8 0.98 0.12 FALSE HMDB:HMDB31694 C 14H 26O 8 322.2 28.78 6-Keto-decanoylcarnitine 0.762 0.98 0.9 0.68 FALSE HMDB:HMDB13202 C 17H 31NO 5 329.2 11.39 Glycerol tripropanoate_RT3 0.761 0.77 1 0.24 FALSE HMDB:HMDB32857 C 12H 20O 6 260.1 29.71 Tridihexethyl 0.76 0.78 0.99 0.36 FALSE HMDB:HMDB14648 C 21H 36NO 318.3 25.96 C19 Sphingosine-1-phosphate 0.76 0.83 0.97 0.99 FALSE INCHIKEY:ZWOGUYCCVIDLTK-OVMWUVNSSA-N C 19H 40NO 5P 393.3 19.26 Desmethyl frovatriptan 0.76 0.87 0.95 0.79 FALSE HMDB:HMDB60815 C 14H 19N 3O 245.2 34.93 Ser Asp Arg Asp_RT2 0.76 0.87 0.95 0.61 FALSE INCHIKEY:XINLDAKYIVOHON-XKNYDFJKSA-N C 17H 29N 7O 10 491.2 19.26 (25R)-11alpha,20,26-trihydroxyecdysone 0.759 0.77 0.99 0.73 FALSE INCHIKEY:KLDBEDBIBHZKCM-VNFJJEEASA-N C 27H 44O 9 512.3 24.28 Sorbitan oleate_RT2 0.759 0.92 0.92 0.32 FALSE HMDB:HMDB29886 C 24H 44O 6 428.3 25.92 PA(O-20:0/13:0)_RT1 0.759 0.9 0.93 0.03 FALSE INCHIKEY:LLVSYIBYMAKKSZ-PGUFJCEWSA-N C 36H 73O 7P 648.5 28 3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-3-hydroxydecanoic acid 0.759 0.84 0.95 0.31 FALSE INCHIKEY:WIDBTDJGTJINRP-JSBXXDNYSA-N C 22H 40O 11 480.3 12.15 N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate 0.756 0.93 0.91 0.13 FALSE INCHIKEY:ZDDRTKNXOLODNW-JHRQRACZSA-N C 32H 63NO 5S 573.4 25.65 Barbatoflavan 0.756 0.75 0.99 0.73 FALSE INCHIKEY:GWCKEYBXVJCUKX-HORCYSQOSA-N C 24H 28O 13 524.2 2.02 Glycerol tripropanoate_RT4 0.756 0.77 0.98 0.19 FALSE HMDB:HMDB32857 C 12H 20O 6 260.1 31.23 S-Propyl 1-propanesulfinothioate_RT3 0.755 0.94 0.9 0.85 FALSE HMDB:HMDB34394 C 6H 14OS 2 166 5 Pranoprofen_RT3 0.754 1 0.86 0.17 FALSE HMDB:HMDB41996 C 15H 13NO 3 255.1 39.39 Butyl (S)-3-hydroxybutyrate glucoside_RT1 0.754 0.8 0.96 0.75 FALSE HMDB:HMDB31694 C 14H 26O 8 322.2 11.05 Pipercitine 0.754 0.98 0.87 0.78 FALSE HMDB:HMDB39937 C 23H 43NO 349.3 17.92 Citracridone I 0.754 0.82 0.95 0.74 FALSE HMDB:HMDB30375 C 20H 19NO 5 353.1 35.66 6-Hydroxypentadecanedioic acid_RT5 0.754 0.98 0.87 0.84 FALSE HMDB:HMDB31885 C 15H 28O 5 288.2 39.08 3,5-Dichlorobenzoic acid 0.754 0.89 0.92 0.33 FALSE CASNO:51-36-5 C 7H 4Cl 2O 2 190 11.57 Glycerol tripropanoate_RT2 0.754 0.77 0.98 0.25 FALSE HMDB:HMDB32857 C 12H 20O 6 260.1 28.43 (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 0.754 0.98 0.87 0.09 FALSE HMDB:HMDB39713 C 29H 50O 4 462.4 28.49 2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT1 0.753 0.82 0.95 0.93 FALSE INCHIKEY:XKHVNTXVBMJZFA-HATFSDQTSA-N C 24H 40O 4 392.3 1.49 N,N-Diethyltryptamine 0.752 1 0.97 0.57 0.93 FALSE CASNO:61-51-8 C 14H 20N 2 216.2 12.51 Thr Asn Ala Asp 0.752 0.9 0.91 0.36 FALSE INCHIKEY:DQELSNVHEAMFNH-MMNVZLKDSA-N C 15H 25N 5O 9 419.2 2.2 Euphol 0.752 0.74 0.99 0.66 FALSE HMDB:HMDB31438 C 30H 50O 426.4 23.68 L-Histidinol 0.752 1 0.96 0.58 0.73 FALSE CASNO:4836-52-6 C 6H 11N 3O 141.1 29.01 5-Amino-2,4-dichlorophenol 0.751 0.63 0.71 0.87 0.76 FALSE CASNO:39489-79-7 C 6H 5Cl 2NO 177 6.5 (+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT1 0.75 0.72 0.99 0.82 FALSE INCHIKEY:MHVQQJCJBNFDST-VXXJIHKHSA-N C 26H 44FNO 405.3 21.34 Emedastine 0.749 0.92 0.89 0.66 FALSE HMDB:HMDB15216 C 17H 26N 4O 302.2 2.32 1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerol_RT2 0.749 0.82 0.94 0 FALSE INCHIKEY:ZHQUDCJDOZBCQY-VODFKALLSA-N C 43H 68O 4 648.5 31.95 2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one 0.748 1 0.84 0.84 FALSE HMDB:HMDB37738 C 14H 18O 2 218.1 13.99 (2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucoside 0.746 0.83 0.92 0.48 FALSE HMDB:HMDB33216 C 16H 30O 9 366.2 11.38 Lamioside 0.746 0.73 0.97 0.57 FALSE INCHIKEY:KPUSIQDGYABESP-CJHMEAONSA-N C 18H 28O 11 420.2 1.89 Panaxatriol 0.746 0.88 0.9 0 FALSE CASNO:32791-84-7 C 30H 52O 4 476.4 34.63 Dibutyl adipate_RT3 0.746 0.99 0.45 0.91 0.92 FALSE CASNO:105-99-7 C 14H 26O 4 258.2 10.75 (+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine 0.746 0.71 0.98 0.65 FALSE INCHIKEY:LCXOKJHEOHVYGG-BYKJYWHHSA-N C 27H 46FNO 419.4 2.98 (+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT3 0.745 0.69 0.99 0.02 FALSE INCHIKEY:RAMPXDRFGKYVNF-DOOWINBVSA-N C 26H 44FNO 405.3 33.19 7alpha,8alpha-Dihydroxycalonectrin 0.745 0.68 0.99 0.85 FALSE HMDB:HMDB38916 C 19H 26O 8 382.2 18.41 Thioguanine 0.743 0.76 0.42 0.97 FALSE CASNO:154-42-7 C 5H 5N 5S 167 1.35 6-Hydroxypentadecanedioic acid_RT1 0.742 0.98 0.84 0.9 FALSE HMDB:HMDB31885 C 15H 28O 5 288.2 1.21 S-Propyl 1-propanesulfinothioate_RT4 0.741 0.94 0.86 0.49 FALSE HMDB:HMDB34394 C 6H 14OS 2 166 39.43 Cluster of Dopamine glucuronide 0.741 0.59 0.96 0.69 0.96 FALSE HMDB:HMDB10329 C 14H 19NO 8 329.1 21.36 Dopamine glucuronide 0.741 0.59 0.96 0.69 0.96 FALSE HMDB:HMDB10329 C 14H 19NO 8 329.1 21.36 Thr-Ala-OH 0.726 0.52 0.99 0.44 0.96 FALSE INCHIKEY:ADNDSINPCMZSIF-SFYZADRCSA-N C 13H 16N 2O 7 312.1 21.37 5-(4-Chlorophenyl)-2-furaldehyde_RT1 0.74 0.61 0.85 0.75 0.5 FALSE CASNO:34035-03-5 C 11H 7ClO 2 206 24.13 (+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT2 0.739 0.72 0.96 0.83 FALSE INCHIKEY:RAMPXDRFGKYVNF-DOOWINBVSA-N C 26H 44FNO 405.3 24.28 Phe-Thr-Lys 0.739 0.76 0.94 0.5 FALSE INCHIKEY:PTDAGKJHZBGDKD-UHFFFAOYSA-N C 19H 30N 4O 5 394.2 19.26 (+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine_RT4 0.739 0.72 0.96 0.76 FALSE INCHIKEY:MHVQQJCJBNFDST-VXXJIHKHSA-N C 26H 44FNO 405.3 34.95 Oleyl alcohol 0.738 0.99 0.82 0.37 FALSE CASNO:143-28-2 C 18H 36O 268.3 2.91 ergosteryl oleate 0.737 0.8 0.91 0.26 FALSE INCHIKEY:VVZNLLXLOKRQPH-NZIRWOIASA-N C 46H 76O 2 660.6 27.91 N-Acetyl gemifloxacin 0.737 0.82 0.9 0.81 FALSE HMDB:HMDB60633 C 19H 20FN 5O 5 417.1 1.71 N-(1-Naphthyl)ethylenediamine 0.737 1 0.71 0.71 0.86 FALSE CASNO:551-09-7 C 12H 14N 2 186.1 20.66 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT1 0.737 0.74 0.94 0.8 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 11.37 1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde_RT2 0.737 1 0.81 0.5 FALSE HMDB:HMDB38640 C 15H 13NO 3 255.1 4.3 PC(4:0/18:1(9Z)) 0.736 0.67 0.97 0.61 FALSE INCHIKEY:IMHOVHFGWLRYFW-KYEYSNFOSA-N C 30H 58NO 8P 591.4 12.52 Ibopamine 0.735 0.83 0.89 0.69 FALSE HMDB:HMDB41906 C 17H 25NO 4 307.2 24.91 8,8-Dimethoxy-2,6-dimethyl-2-octanol 0.735 1 0.81 0.31 FALSE HMDB:HMDB40219 C 12H 26O 3 218.2 21.47 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 0.735 0.79 0.91 0.93 FALSE INCHIKEY:RMDWPORTSLRMPB-SDHWVOLWSA-N C 19H 30O 6 354.2 15.95 3-Phenylpropyl acetate_RT1 0.735 1 0.81 0.63 FALSE HMDB:HMDB33386 C 11H 14O 2 178.1 2.93 DL-10-hydroxy stearic acid_RT1 0.734 1 0.8 0.45 FALSE INCHIKEY:PAZZVPKITDJCPV-UHFFFAOYSA-N C 18H 36O 3 300.3 4.71 PA(O-16:0/O-16:0) 0.734 0.9 0.85 0.01 FALSE INCHIKEY:MEXBVDOQYYYIGG-PGUFJCEWSA-N C 35H 73O 6P 620.5 28.11 13'-Carboxy-alpha-tocotrienol 0.734 0.62 0.99 0.65 FALSE HMDB:HMDB12556 C 29H 42O 4 454.3 19.25 4-Chloro-5-fluoro-2-nitrophenol 0.734 0.64 0.98 0.59 FALSE CASNO:345-25-5 C 6H 3ClFNO 3 191 21.37 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-pentyl- 0.734 0.71 0.95 0.27 FALSE CASNO:1445752-09-9 C 18H 26N 4O 2 330.2 14.32 1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol_RT3 0.733 0.81 0.89 0.42 FALSE INCHIKEY:MJJSZBKMWZFDAD-NQZCJAQVSA-N C 26H 40O 5 432.3 29.71 (8'R)-Neochrome 0.733 0.87 0.86 0.05 FALSE HMDB:HMDB30100 C 41H 58O 3 598.4 32.43 N-(2-Hydroxyethyl)-morpholine_RT5 0.733 0.99 0.8 0.68 FALSE HMDB:HMDB60650 C 6H 13NO 2 131.1 38.77 DMAPP (ammonium salt) 0.732 0.93 0.83 0.48 FALSE CASNO:1186-30-7 C 5H 12O 7P 2 246 11.44 Butyl (S)-3-hydroxybutyrate glucoside_RT3 0.732 0.8 0.9 0.07 FALSE HMDB:HMDB31694 C 14H 26O 8 322.2 30.1 S-Farnesyl Thioacetic Acid 0.731 0.8 0.89 0.49 FALSE CASNO:135784-48-4 C 17H 28O 2S 296.2 11.68 1-Isothiocyanato-7-(methylthio)heptane 0.731 0.89 0.84 0.81 FALSE HMDB:HMDB38440 C 9H 17NS 2 203.1 2.12 PC(16:0/4:0) 0.73 0.65 0.97 0.55 FALSE INCHIKEY:FFLOXQLYEUNLJS-AREMUKBSSA-N C 28H 56NO 8P 565.4 12.37 1-Propenyl propyl disulfide_RT2 0.729 0.92 0.82 0.54 FALSE HMDB:HMDB41392 C 6H 12S 2 148 39.42 6-Hydroxypentadecanedioic acid_RT3 0.729 0.98 0.8 0.89 FALSE HMDB:HMDB31885 C 15H 28O 5 288.2 4.76 4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT1 0.729 0.64 0.96 0.81 FALSE CASNO:62078-43-7 C 5H 3N 3O 6 201 24.28 2-Heptylbenzothiazole_RT2 0.728 0.99 0.79 0.35 FALSE HMDB:HMDB40033 C 14H 19NS 233.1 28.23 D-Leucine_RT4 0.728 0.99 0.79 0.66 FALSE HMDB:HMDB13773 C 6H 13NO 2 131.1 37.03 Calycanthidine 0.728 0.84 0.87 0.89 FALSE HMDB:HMDB30281 C 23H 28N 4 360.2 2.89 Arachidonyl carnitine 0.728 0.59 0.99 0.02 FALSE HMDB:HMDB06455 C 31H 54NO 4 504.4 2.07 Chenodeoxyglycocholic acid_RT2 0.728 0.81 0.88 0.64 FALSE HMDB:HMDB06898 C 26H 43NO 5 449.3 28.16 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT2 0.728 0.75 0.91 0.7 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 37.24 Methomyl 0.728 0.56 0.38 0.84 0.96 FALSE CASNO:16752-77-5 C 5H 10N 2O 2S 162 1.34 (2S,2''S,3S,3''R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan_RT2 0.727 0.81 0.87 0.5 FALSE HMDB:HMDB33422 C 30H 24O 10 544.1 3.07 3-Chlorophthalic anhydride 0.727 0.89 0.39 0.92 0.81 FALSE CASNO:117-21-5 C 8H 3ClO 3 182 11.4 3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)_RT1 0.726 0.84 0.86 0.37 FALSE HMDB:HMDB39307 C 19H 20O 12 440.1 2.63 4-Ethyl-2-heptylthiazole_RT1 0.726 0.68 0.94 0.95 FALSE HMDB:HMDB40113 C 12H 21NS 211.1 9.7 10-Nitrooleic acid_RT1 0.725 0.99 0.78 0.46 FALSE CASNO:875685-46-4 C 18H 33NO 4 327.2 17.11 Sulforhodamine B 0.725 0.73 0.91 0.73 FALSE HMDB:HMDB31987 C 27H 30N 2O 7S 2 558.1 1.93 N(8)-Acetylspermidinium_RT2 0.725 1 0.78 0.62 FALSE HMDB:HMDB60288 C 9H 21N 3O 187.2 39.04 Chenodeoxyglycocholic acid_RT1 0.725 0.83 0.86 0.38 FALSE HMDB:HMDB06898 C 26H 43NO 5 449.3 2.95 1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol 0.725 1 0.15 FALSE CASNO:52722-86-8 C 11H 23NO 2 201.2 2.08 Hexanoylcarnitine 0.725 1 0.71 FALSE HMDB:HMDB00705 C 13H 25NO 4 259.2 11.51 (3S)-3,6-Diaminohexanoate 0.725 1 0.12 FALSE HMDB:HMDB12114 C 6H 14N 2O 2 146.1 1.48 3,4-Dihydroxy-tamoxifen 0.725 0.82 0.86 0.76 FALSE HMDB:HMDB61087 C 26H 29NO 3 403.2 19.25 Isomyristic acid 0.725 1 0.29 FALSE CASNO:2724-57-4 C 14H 28O 2 228.2 24.85 2-Heptylbenzothiazole_RT3 0.725 0.99 0.78 0.31 FALSE HMDB:HMDB40033 C 14H 19NS 233.1 30.9 (3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one 0.724 1 0.13 FALSE HMDB:HMDB38736 C 13H 22O 4 242.2 18.03 Violet-leaf aldehyde 0.724 1 0.17 FALSE HMDB:HMDB33857 C 9H 14O 138.1 16.31 8-HpODE_RT2 0.724 1 0.45 FALSE INCHIKEY:RGJSGXNKRWWCOQ-WXGDJGGUSA-N C 18H 32O 4 312.2 17.6 3'-O-Aminopropyl-25-hydroxyvitamin D3 0.724 0.57 0.99 0.26 FALSE INCHIKEY:RAIPMHBURQASRR-BAUWAPLESA-N C 30H 51NO 2 457.4 26.55 3-(Aminocarbonyl)benzoic acid_RT2 0.724 1 0.74 0.65 0.67 FALSE CASNO:4481-28-1 C 8H 7NO 3 165 38.81 D-erythro-Sphingosine C-15 0.723 0.99 0.63 FALSE CASNO:86555-28-4 C 15H 31NO 2 257.2 17.19 PC(0:0/18:1(9Z)) 0.722 0.62 0.96 0.81 FALSE INCHIKEY:SULIDBRAXVDKBU-PTGWMXDISA-N C 26H 52NO 7P 521.3 12.15 Lys-Asn-Lys 0.722 0.99 0.42 FALSE INCHIKEY:ZQCVMVCVPFYXHZ-UHFFFAOYSA-N C 16H 32N 6O 5 388.2 15.31 Levocabastine_RT1 0.721 0.99 0.07 FALSE HMDB:HMDB15238 C 26H 29FN 2O 2 420.2 19.26 4,5alpha-Dihydrocortisone 0.719 0.74 0.89 0.88 FALSE INCHIKEY:YCLWEYIBFOLMEM-FZPGBCFJSA-N C 21H 30O 5 362.2 23.43 Hexacosanedioic acid_RT1 0.719 0.97 0.84 FALSE INCHIKEY:JJWZFUFNJNGKAF-UHFFFAOYSA-N C 26H 50O 4 426.4 6.42 15-HETE-DA 0.718 0.69 0.91 0.48 FALSE INCHIKEY:ZEUFFCDZMMBNBG-FZYBTBMFSA-N C 28H 41NO 4 455.3 1.34 Bensulfuron-methyl 0.718 0.93 0.79 0.44 FALSE CASNO:83055-99-6 C 16H 18N 4O 7S 410.1 1.67 2-Heptyl-4,5-dimethylthiazole_RT2 0.716 0.68 0.91 0.83 FALSE HMDB:HMDB40092 C 12H 21NS 211.1 39.06 Dolichyl diphosphate_RT2 0.714 0.96 0.44 FALSE HMDB:HMDB01513 C 12H 26O 7P 2 344.1 15.52 Brassilexin 0.714 0.52 0.98 0.47 FALSE HMDB:HMDB39638 C 9H 6N 2S 174 11.39 Oleic acid (d5) 0.714 0.58 0.95 0.72 FALSE INCHIKEY:ZQPPMHVWECSIRJ-JEGJVYCWSA-N C 18H 34O 2 287.3 15.52 2-Chloro-5-hydroxypyridine 0.714 0.51 0.99 0.32 FALSE CASNO:41288-96-4 C 5H 4ClNO 129 35.57 Maleic acid homopolymer_RT2 0.713 0.99 0.74 0.62 FALSE HMDB:HMDB36232 C 6H 8O 4 144 37.64 Dimethyl succinate_RT4 0.712 1 0.55 0.74 0.81 FALSE CASNO:106-65-0 C 6H 10O 4 146.1 35.42 Asterosterol 0.71 0.97 0.75 0.31 FALSE HMDB:HMDB35845 C 26H 42O 370.3 11.4 Paramethasone 0.71 0.87 0.79 0.66 FALSE HMDB:HMDB15462 C 22H 29FO 5 392.2 11.7 Ethylene brassylate 0.71 0.78 0.84 0.75 FALSE HMDB:HMDB40459 C 15H 26O 4 270.2 17.96 N-Acetylneuraminate 9-phosphate 0.71 0.78 0.84 0.03 FALSE HMDB:HMDB06268 C 11H 20NO 12P 389.1 19.05 6-methyl-5-heptenoic acid 0.71 0.99 0.73 0.64 FALSE INCHIKEY:DYVOOEFFLMGPDG-UHFFFAOYSA-N C 8H 14O 2 142.1 15.18 (+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-tricosatetraenoyl amine_RT3 0.709 0.75 0.85 0.79 FALSE INCHIKEY:FNVGQXLOPHGANI-RPHFINAJSA-N C 28H 48FNO 433.4 38.87 5-Chloro-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid 0.709 0.99 0.73 0.61 FALSE CASNO:61727-33-1 C 6H 5ClN 2O 2S 204 35.89 Sphingosine 1-phosphate 0.709 0.8 0.82 0.39 FALSE HMDB:HMDB00277 C 18H 38NO 5P 379.2 3.08 1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl- 0.708 0.96 0.67 0.66 0.95 FALSE INCHIKEY:GMRIDDSOZRLMAN-UHFFFAOYSA-N C 22H 21FN 4O 376.2 1.94 Ethyl 5-(naphthalen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate 0.708 0.93 0.02 FALSE CASNO:352216-57-0 C 20H 14F 3N 3O 2 385.1 2.23 2-Pyridinemethanamine, N-[[4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]- 0.707 0.75 0.85 0.47 FALSE CASNO:185991-24-6 C 24H 38N 6 410.3 18.4 2-Benzoyl-N-methylhydrazinecarbothioamide 0.707 0.53 0.96 0.34 FALSE CASNO:58064-65-6 C 9H 11N 3OS 209.1 1.68 Dehydroisocoproporphyrinogen 0.706 0.53 0.95 0.58 FALSE HMDB:HMDB02242 C 36H 36N 4O 8 652.3 1.97 PyroGlu-Phe-Lys 0.706 0.64 0.76 0.7 0.96 FALSE INCHIKEY:KZFDRSALOYPRBE-UHFFFAOYSA-N C 20H 28N 4O 5 404.2 1.86 Lactapiperanol C 0.706 0.99 0.72 0.33 FALSE HMDB:HMDB33630 C 16H 26O 4 282.2 3.03 5-Fluorouridine monophosphate 0.704 0.92 0.36 FALSE HMDB:HMDB60397 C 9H 12FN 2O 9P 342 12.97 Olsalazine 0.703 0.76 0.83 0.93 FALSE HMDB:HMDB15380 C 14H 10N 2O 6 302.1 16.27 1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol_RT4 0.703 0.81 0.8 0.45 FALSE INCHIKEY:MJJSZBKMWZFDAD-NQZCJAQVSA-N C 26H 40O 5 432.3 30.9 2-Amino-5-chloro-3-nitropyridine 0.703 0.63 0.89 0.6 FALSE CASNO:5409-39-2 C 5H 4ClN 3O 2 173 35.81 Mukonine_RT1 0.702 1 0.71 0.44 FALSE HMDB:HMDB30320 C 15H 13NO 3 255.1 2.94 FENBUTYRAMIDE 0.702 1 0.5 0.74 0.8 FALSE INCHIKEY:UNFGQCCHVMMMRF-UHFFFAOYSA-N C 10H 13NO 163.1 13.31 Ambonic acid 0.701 0.7 0.86 0.2 FALSE HMDB:HMDB35972 C 31H 48O 3 468.4 25.81 Codisterol 0.701 0.72 0.84 0.87 FALSE INCHIKEY:IBAFJAONJZIYIT-ZRUUVFCLSA-N C 28H 46O 398.4 21.21 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol 0.7 0.84 0.78 0.24 FALSE INCHIKEY:MAINXJQGDLCPQQ-ALINLBMXSA-N C 33H 56O 4 516.4 27.13 2-(1-Hydroxycyclopentyl)-2-phenylacetic acid 0.7 0.93 0.46 0.79 0.83 FALSE CASNO:25209-52-3 C 13H 16O 3 220.1 24.84 METABOLITES_END #END