#METABOLOMICS WORKBENCH sdasari_20220217_102845 DATATRACK_ID:3097 STUDY_ID:ST002094 ANALYSIS_ID:AN003422 PROJECT_ID:PR001102 VERSION 1 CREATED_ON March 4, 2022, 2:30 pm #PROJECT PR:PROJECT_TITLE Commensal intestinal microbiota regulates host luminal proteolytic activity and PR:PROJECT_TITLE intestinal barrier integrity through β-glucuronidase activity (Part 1) PR:PROJECT_TYPE MS PR:PROJECT_SUMMARY Proteases constitute the largest enzyme gene family in vertebrates with PR:PROJECT_SUMMARY intracellular and secreted proteases having critical roles in cellular and organ PR:PROJECT_SUMMARY physiology. Intestinal tract contains diverse set of proteases mediating PR:PROJECT_SUMMARY digestion, microbial responses, epithelial and immune signaling. Transit of PR:PROJECT_SUMMARY chyme through the intestinal tract results in significant suppression of PR:PROJECT_SUMMARY proteases. Although endogenous protease inhibitors have been identified, the PR:PROJECT_SUMMARY broader mechanisms underlying protease regulation in the intestinal tract PR:PROJECT_SUMMARY remains unclear. The objective of this study was to determine microbial PR:PROJECT_SUMMARY regulation of proteolytic activity in intestinal tract using phenotype of PR:PROJECT_SUMMARY post-infection irritable bowel syndrome, a condition characterized by high fecal PR:PROJECT_SUMMARY proteolytic activity. Proteases of host pancreatic origin (chymotrypsin like PR:PROJECT_SUMMARY pancreatic elastase 2A, 3B and trypsin 2) drove proteolytic activity. Of the 14 PR:PROJECT_SUMMARY differentially abundant taxa, high proteolytic activity state was characterized PR:PROJECT_SUMMARY by complete absence of the commensal Alistipes putredinis. Germ free mice had PR:PROJECT_SUMMARY very high proteolytic activity (10-fold of specific-pathogen free mice) which PR:PROJECT_SUMMARY dropped significantly upon humanization with microbiota from healthy volunteers. PR:PROJECT_SUMMARY In contrast, high proteolytic activity microbiota failed to inhibit it, a defect PR:PROJECT_SUMMARY that corrected with fecal microbiota transplant as well as addition of A. PR:PROJECT_SUMMARY putredinis. These mice also had increased intestinal permeability similar to PR:PROJECT_SUMMARY that seen in patients. Microbiota β-glucuronidases mediate bilirubin PR:PROJECT_SUMMARY deconjugation and unconjugated bilirubin is an inhibitor of serine proteases. We PR:PROJECT_SUMMARY found that high proteolytic activity patients had lower urobilinogen levels, a PR:PROJECT_SUMMARY product of bilirubin deconjugation. Mice colonized with β-glucuronidase PR:PROJECT_SUMMARY overexpressing E. coli demonstrated significant inhibition of proteolytic PR:PROJECT_SUMMARY activity and treatment with β-glucuronidase inhibitors increased it. The PR:PROJECT_SUMMARY findings establish that specific commensal microbiota mediates effective PR:PROJECT_SUMMARY inhibition of host pancreatic proteases and maintains intestinal barrier PR:PROJECT_SUMMARY function through the production of β-glucuronidases. This suggests an important PR:PROJECT_SUMMARY homeostatic role for commensal intestinal microbiota. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Biomedical Statistics and Informatics PR:LAST_NAME Dasari PR:FIRST_NAME Surendra PR:ADDRESS 200 First Street SW, Rochester, MN, 55905, USA PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 #STUDY ST:STUDY_TITLE Commensal intestinal microbiota regulates host luminal proteolytic activity and ST:STUDY_TITLE intestinal barrier integrity through β-glucuronidase activity (Part 1) ST:STUDY_TYPE MS ST:STUDY_SUMMARY Proteases constitute the largest enzyme gene family in vertebrates with ST:STUDY_SUMMARY intracellular and secreted proteases having critical roles in cellular and organ ST:STUDY_SUMMARY physiology. Intestinal tract contains diverse set of proteases mediating ST:STUDY_SUMMARY digestion, microbial responses, epithelial and immune signaling. Transit of ST:STUDY_SUMMARY chyme through the intestinal tract results in significant suppression of ST:STUDY_SUMMARY proteases. Although endogenous protease inhibitors have been identified, the ST:STUDY_SUMMARY broader mechanisms underlying protease regulation in the intestinal tract ST:STUDY_SUMMARY remains unclear. The objective of this study was to determine microbial ST:STUDY_SUMMARY regulation of proteolytic activity in intestinal tract using phenotype of ST:STUDY_SUMMARY post-infection irritable bowel syndrome, a condition characterized by high fecal ST:STUDY_SUMMARY proteolytic activity. Proteases of host pancreatic origin (chymotrypsin like ST:STUDY_SUMMARY pancreatic elastase 2A, 3B and trypsin 2) drove proteolytic activity. Of the 14 ST:STUDY_SUMMARY differentially abundant taxa, high proteolytic activity state was characterized ST:STUDY_SUMMARY by complete absence of the commensal Alistipes putredinis. Germ free mice had ST:STUDY_SUMMARY very high proteolytic activity (10-fold of specific-pathogen free mice) which ST:STUDY_SUMMARY dropped significantly upon humanization with microbiota from healthy volunteers. ST:STUDY_SUMMARY In contrast, high proteolytic activity microbiota failed to inhibit it, a defect ST:STUDY_SUMMARY that corrected with fecal microbiota transplant as well as addition of A. ST:STUDY_SUMMARY putredinis. These mice also had increased intestinal permeability similar to ST:STUDY_SUMMARY that seen in patients. Microbiota β-glucuronidases mediate bilirubin ST:STUDY_SUMMARY deconjugation and unconjugated bilirubin is an inhibitor of serine proteases. We ST:STUDY_SUMMARY found that high proteolytic activity patients had lower urobilinogen levels, a ST:STUDY_SUMMARY product of bilirubin deconjugation. Mice colonized with β-glucuronidase ST:STUDY_SUMMARY overexpressing E. coli demonstrated significant inhibition of proteolytic ST:STUDY_SUMMARY activity and treatment with β-glucuronidase inhibitors increased it. The ST:STUDY_SUMMARY findings establish that specific commensal microbiota mediates effective ST:STUDY_SUMMARY inhibition of host pancreatic proteases and maintains intestinal barrier ST:STUDY_SUMMARY function through the production of β-glucuronidases. This suggests an important ST:STUDY_SUMMARY homeostatic role for commensal intestinal microbiota. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Biomedical Statistics and Informatics ST:LAST_NAME Dasari ST:FIRST_NAME Surendra ST:ADDRESS 200 First Street SW, Rochester, MN, 55905, USA ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE 507-284-0513 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 7 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #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 - ms5520-3 Group:Case-Low PA PI-IBS status=case SUBJECT_SAMPLE_FACTORS - ms5520-4 Group:Case-Low PA PI-IBS status=case SUBJECT_SAMPLE_FACTORS - ms5520-5 Group:Case-High PA PI-IBS status=case SUBJECT_SAMPLE_FACTORS - ms5520-7 Group:Case-High PA PI-IBS status=case SUBJECT_SAMPLE_FACTORS - ms5520-9 Group:Case-High PA PI-IBS status=case SUBJECT_SAMPLE_FACTORS - ms5520-11 Group:Case-Low PA PI-IBS status=case SUBJECT_SAMPLE_FACTORS - ms5520-13 Group:Case-Low PA PI-IBS status=case #COLLECTION CO:COLLECTION_SUMMARY Fecal supernatants (FSNs) were made fresh prior to each experiment. Feces from CO:COLLECTION_SUMMARY patients (0.1g) or mice (1 pellet) was added to 0.8mL of phosphate buffered CO:COLLECTION_SUMMARY saline (PBS) and subsequently homogenized with a pellet pestle for 5-10 seconds CO:COLLECTION_SUMMARY (Sigma-Aldrich, St. Louis, MO, USA). Homogenates were spun twice at 5,000 g for CO:COLLECTION_SUMMARY 10 min at 4°C and then added to a 0.22 µm Spin-X tube filter (Corning Life CO:COLLECTION_SUMMARY Sciences, Durham, NC, USA). Samples were filtered at 4°C, 10,000 g for 5 min CO:COLLECTION_SUMMARY and FSN was stored on ice until use. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY A total of 52 PI-IBS patients defined by Rome III criteria and 38 healthy TR:TREATMENT_SUMMARY volunteers were recruited. Those with a history of abdominal surgery (except TR:TREATMENT_SUMMARY hernia, C-section, hysterectomy, appendectomy or cholecystectomy), inflammatory TR:TREATMENT_SUMMARY bowel disease, microscopic colitis, or celiac disease were excluded. TR:TREATMENT_SUMMARY Additionally, recruited volunteers were not pregnant at the time of the study. TR:TREATMENT_SUMMARY Use of tobacco or alcohol for the duration of the study was prohibited. TR:TREATMENT_SUMMARY Following medications were prohibited 7 days prior to study participation: those TR:TREATMENT_SUMMARY affecting gastrointestinal transit, serotonergic agents, anti-cholinergic TR:TREATMENT_SUMMARY agents, antimuscarinics, narcotics, peppermint oil, antibiotics or new TR:TREATMENT_SUMMARY probiotics. Ingestion of artificial sweeteners such as SplendaTM (sucralose), TR:TREATMENT_SUMMARY Nutrasweet TM (aspartame), lactulose or mannitol was prohibited for 2 days TR:TREATMENT_SUMMARY before the start and during the study. All subjects taking part in the study TR:TREATMENT_SUMMARY were asked to complete the Hospital Anxiety and Depression Scale (HADS) and a TR:TREATMENT_SUMMARY 7-day bowel diary. All participants completed the Hospital anxiety and TR:TREATMENT_SUMMARY depression scale (HADS). PI-IBS patients also completed the Symptom Checklist-90 TR:TREATMENT_SUMMARY (SCL-90), IBS Symptom severity scale (IBS-SSS), IBS-quality of life (IBS-QoL) TR:TREATMENT_SUMMARY questionnaire as well as the Long Bowel Disease questionnaire (BDQ). Mayo Clinic TR:TREATMENT_SUMMARY Institutional Review Board approved human studies and all participants provided TR:TREATMENT_SUMMARY a written informed consent (IRB protocol: 12-006529; ClinicalTrials.gov TR:TREATMENT_SUMMARY identifier: NCT03266068). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fecal samples were deproteinized with six times volume of cold SP:SAMPLEPREP_SUMMARY acetonitrile:methanol (1:1 ratio), kept on ice with intermittent vortexing for SP:SAMPLEPREP_SUMMARY 30 minutes at 4C, then centrifuged at 18000xg. 13C6-phenylalanine (3 µl at SP:SAMPLEPREP_SUMMARY 250ng/µl) was added as internal standard to each sample prior to SP:SAMPLEPREP_SUMMARY deproteinization. The supernatants were divided into 2 aliquots and dried down SP:SAMPLEPREP_SUMMARY for analysis on a Quadrupole Time-of-Flight Mass Spectrometer (Agilent SP:SAMPLEPREP_SUMMARY Technologies 6550 Q-TOF) coupled with an Ultra High Pressure Liquid SP:SAMPLEPREP_SUMMARY Chromatograph (1290 Infinity UHPLC Agilent Technologies). Profiling data were SP:SAMPLEPREP_SUMMARY acquired under both positive and negative electrospray ionization conditions SP:SAMPLEPREP_SUMMARY over a mass range of 100 - 1200 m/z at a resolution of 10,000-35,000 (separate SP:SAMPLEPREP_SUMMARY runs). Metabolite separation was achieved using two columns of differing SP:SAMPLEPREP_SUMMARY polarity, a hydrophilic interaction column (HILIC, ethylene-bridged hybrid 2.1 x SP:SAMPLEPREP_SUMMARY 150 mm, 1.7 mm; Waters) and a reversed-phase C18 column (high-strength silica SP:SAMPLEPREP_SUMMARY 2.1 x 150 mm, 1.8 mm; Waters). For each column, the run time is 20 min using a SP:SAMPLEPREP_SUMMARY flow rate of 400 ul/min. A total of four runs per sample will be performed to SP:SAMPLEPREP_SUMMARY give maximum coverage of metabolites. Samples were injected in duplicate or SP:SAMPLEPREP_SUMMARY triplicate, and a quality control sample, made up of a subset of samples from SP:SAMPLEPREP_SUMMARY the study was injected several times during a run. All raw data files obtained SP:SAMPLEPREP_SUMMARY were converted to compound exchange file format using Masshunter DA reprocessor SP:SAMPLEPREP_SUMMARY software (Agilent). Mass Profiler Professional (Agilent) was used for data SP:SAMPLEPREP_SUMMARY alignment and to convert each metabolite feature (m/z x intensity x time) into a SP:SAMPLEPREP_SUMMARY matrix of detected peaks for compound identification. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity BEH HILIC (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS None #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS raw intensity MS_METABOLITE_DATA_START Samples ms5520-3 ms5520-4 ms5520-5 ms5520-7 ms5520-9 ms5520-11 ms5520-13 Factors Group:Case-Low PA PI-IBS Group:Case-Low PA PI-IBS Group:Case-High PA PI-IBS Group:Case-High PA PI-IBS Group:Case-High PA PI-IBS Group:Case-Low PA PI-IBS Group:Case-Low PA PI-IBS 1176.783@0.99987495 44467 59488 91094 37449 37185 55150 59875 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937 96665 95773 103226 106989 125274 110202 116327 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane 199129 188032 184133 195439 194163 218181 192409 3?,12?-Dihydroxy-5?-cholan-24-oic Acid 250281 136785 45485 77089 979476 103821 379043 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001 833127 680307 239708 742214 4702210 546506 1964785 4-Hydroxyethinylestradiol 126726 126578 149834 130320 146682 142756 149891 4-Hydroxyethinylestradiol -2.099 173169 150764 163247 170463 193741 175573 157167 4-Phosphopantothenoylcysteine 13489 11606 12924 12943 13640 15143 14091 6-(Isopropylthio)purine 45457 77809 70314 73889 66771 38700 67144 6,8-Dihydroxypurine 135405 435055 159079 76634 186606 336094 346756 Aclacinomycin S 28085 40572 43941 34315 35169 45310 38440 Arabinosylhypoxanthine -3.0118744 63643 42685 163465 60263 291756 52443 232680 C10 H2 N4 O11 S 103954 106147 98090 111037 122508 113380 125700 C17 H2 O3 S5 20826 15602 16492 15327 14348 16000 17332 C18 H16 N O4 S2 73572 114854 118794 119165 131897 86633 127791 C21 H43 Cl O4 79954 77483 97609 77679 82967 82012 73998 C22 H23 Cl O3 16611 17854 13485 16430 16339 21180 17688 C23 H47 Cl O3 S 22961 19940 23274 17334 19138 23802 20946 C23 H5 Cl N3 18330 24446 29198 28406 27199 25708 29548 C25 H35 Cl N17 O4 57029 72674 96861 64761 65109 90829 82289 C28 H31 Cl2 N O2 69596 43226 50257 72241 76178 68611 96014 C28 H38 N14 O7 133529 157363 173149 142292 130130 148896 161532 C29 H40 S3 45677 33948 44241 28629 27753 28427 28763 C3 H N O S3 62352 74829 57583 66201 44003 14855 41904 C32 H20 N6 O29 S 20776 21373 20651 27817 27602 19132 48067 C33 H44 Cl2 N O12 29535 43155 49413 34730 31568 44524 39116 C34 H31 N2 O2 30860 30504 41180 30032 31251 36956 34808 C4 H2 N4 O3 S3 61952 67533 63790 75735 73822 45868 73774 C6 H2 N O9 S 26997 31154 26740 34359 34407 19475 32839 C8 H16 O S3 61616 115934 106042 98532 84201 62339 95434 C8 H16 O S3 -1.0939063 87371 170642 138241 85017 144027 103513 157881 C9 H20 O S3 32710 52940 47837 71751 58339 38613 53369 Caohuoside D 15763 9958 15238 6988 9449 10195 9865 CAY10594 55941 49273 10638 19080 53248 19039 68826 cholesterol sulfate 100560 47236 75478 143828 203808 38277 256559 DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) 27004 29150 32889 29008 31265 29646 26783 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) 112902 116514 148079 111991 125783 120787 111572 Lauryl hydrogen sulfate 27508 45982 29924 15933 29763 99371 31104 Malyngamide T 18310 15525 16989 13072 14854 16241 13528 meso-Tartaric acid 8834 22664 18135 25846 25950 12855 30008 MG(0:0/18:0/0:0) 98744 85990 97211 96150 99801 72716 75215 Neosakuranin 26859 24042 25142 25222 32538 25603 23775 Nonate 27968 43040 30396 19964 21753 81052 37448 Phoxim -1.1015 56866 66133 98338 82387 70470 43604 70656 Phytuberin 30407 25592 37038 22267 45978 67913 35923 PI(22:0/18:3(9Z,12Z,15Z)) 14205 19762 27595 12145 13496 17453 20567 Pregna-4,16-diene-3,11,20-trione -2.0986874 166693 162116 138122 137560 173687 160480 171787 Pseudouridine 33789 36036 58930 22875 176120 86207 293623 Rishitin 12657 8877 10978 10313 13752 24707 14247 Sulfaphenazole 24697 40347 40565 44598 34951 24280 34843 XAV939 11717 16280 21608 21716 19265 11899 18842 173.8501@2.3866448 1 42515 40474 60294 48193 63216 45805 179.8517@1.0234195 67690 59709 64405 59537 48699 40767 38117 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998 188137 165664 141018 135709 1 371700 187254 2,6-Dichloro-para-phenylenediamine 120476 112008 111516 110887 109948 112678 132809 2-oxo-octadecanoic acid 16828 18562 21417 41559 30703 14187 24591 allopurinol 43699 139422 121260 60898 162036 103822 120255 C15 H2 O17 -5.6961946 85451 84147 85835 85097 108895 89684 86256 C18 H2 O19 83765 88813 81326 67504 91099 94760 24770 C32 H31 Cl2 N3 O2 S2 31064 26581 28497 1 35825 44940 49332 C5 H O6 S 18809 29988 20501 30957 22661 1 27124 C8 H10 N7 O2 S2 25386 61118 44855 38251 84122 30847 27710 C9 H N O2 90814 88679 86769 88776 89671 100699 146838 C9 H2 N2 O5 S 154293 158241 165820 160953 166075 180973 170628 DL-8-hydroxy stearic acid 70629 39352 43079 92539 112900 59440 61537 Doisynoestrol 43508 40551 52974 41382 41735 45236 44765 Fluvoxamine 108369 22740 57342 49547 44284 17256 587561 Pantothenic Acid 409316 113450 1 226443 169441 248126 481533 Pregna-4,16-diene-3,11,20-trione 110084 1 172279 146349 157192 147253 174651 Ptilosteroid B 20066 12578 17989 9368 12341 1 10658 Sulfaphenazole -1.0698388 21466 38132 27857 30276 32447 24219 33559 11-lauroleic acid 23526 19406 25826 48044 32957 12134 49330 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone 1 79047 91756 86050 108019 101989 88268 3,7,12-Trioxochola-1,4-dien-24-oic Acid 106012 87155 99533 63715 60149 75053 53141 Acetylenedicarboxylate 224677 223045 230573 236724 228818 208182 184250 C13 H O5 S2 20860 18607 16347 20842 17392 1 19986 C27 H23 N4 S3 10489 10665 10343 12053 1 16011 11221 C28 H38 N4 S 16697 32655 38867 1 31688 35823 32243 C6 H10 N4 O3 79156 188142 17022 10864 59355 23070 30335 Doisynoestrol -2.0982997 44833 38804 41073 52316 1 44595 44047 N-methylundec-10-enamide 14350 20856 6468 14253 26556 14834 16186 Phytuberin -1.1075332 36629 31477 37598 29547 36322 34282 37465 Ribonic acid 1 81943 47557 87658 76109 53818 34444 Thiodiacetic acid sulfoxide 30567 40177 37875 108914 226645 33586 207324 Thonningianin B 6403 6482 7245 6073 5939 7393 7301 Tropolone 59096 59677 47518 64403 54737 49561 64003 1133.804@5.6923113 1 23594 13415 20290 41389 30241 13707 1201.7913@5.6953793 19990 20933 38501 25785 37745 23694 25757 135.9019@0.91689664 161143 159099 135767 130874 130998 1 107371 C38 H81 N4 O3 36782 39506 36490 39089 39638 37120 31230 Leu Tyr Trp 8786 10030 15000 8215 11647 10054 10275 Phe Tyr Ile 40372 7910 9285 1 6132 7882 6930 (R)-(+)-2-Pyrrolidone-5-carboxylic acid 12361 1 14767 11306 10943 16118 17519 90.9771@2.1780713 13417 20644 14568 12873 1 21560 17216 C15 H26 Cl2 N2 S4 7212 1 20936 12598 12371 7950 22378 C23 H4 N O25 S 17246 46059 45609 20291 1 47001 51506 C4 H4 O S4 15691 1 1 1 12044 10825 1 C9 H13 N6 O2 11619 13744 13446 10247 13804 1 13032 Cyclocreatine 69264 166148 9874 1 42690 40030 34462 Dinoterb 53175 6978 111850 1 118427 1296541 141529 Doisynoestrol -2.4055 49790 46538 40181 44446 56445 50216 58902 Phoxim 10007 11205 13880 10869 1 10326 1 Thiobenzamide S,S-dioxide 36312 381227 28981 84610 32704 8077 14613 ?,?-Trehalose -6.0528526 13247 15211 15826 40979 13930 7282 20093 1031.8228@5.70126 29765 13414 15290 12022 1 18209 1 1065.8167@5.700629 18294 35351 26907 1 1 35199 29687 1269.7792@5.691889 30984 1 13623 18905 13312 11816 20970 154.876@2.0932224 153160 1 104102 162682 1 139280 159483 18-hydroxy-9R,10S-epoxy-stearic acid 1 18266 1 8730 35493 12893 17727 4-Amino-7-chloroquinoline 27764 1 42462 52408 44789 29678 36601 Aziridyl benzoquinone 13804 16007 13196 17167 1 14985 1 Bromophos-ethyl 21970 33638 22100 25174 20098 20046 29387 C11 H2 Cl3 O8 S3 1 5082 8075 1 6279 8787 9983 C14 H13 N4 9950 8273 12171 12410 15937 21763 12810 C27 H2 N4 O28 S 31698 18014 24419 1 50884 18721 22562 C28 H25 N4 S3 17127 1 19491 15414 15782 23185 20284 C28 H8 N3 O28 S3 28903 21200 31577 25665 27992 20908 20853 C3 H2 Cl O -2.2995186 1 1 28589 42289 170784 20367 50942 C38 H37 N S2 1 7499 9989 6186 6352 8794 8137 Lys Lys Trp -1.3388147 14669 10762 5155 12234 43566 10442 28408 Methylsuccinic acid 1 77928 52288 1 47060 42590 37559 Teniposide 8422 5496 7865 6380 6565 1 7004 Tetradecyl sulfate 1 22232 25206 1 1 44332 25654 Thiodiacetic acid sulfoxide -1.2115927 12118 15536 37969 21942 100040 13415 134655 1235.7848@5.685308 18894 9176 1 8806 19839 11314 1 1439.7452@5.693731 9418 5528 5436 9835 1 11712 1 4-Hydroxyethinylestradiol -2.409308 195397 191607 139510 307750 1 323940 278335 8-tridecynoic acid 1 1 6290 5044 5596 10501 21811 963.8358@5.670654 13710 1 8920 14015 13031 14625 1 C24 H37 Cl N3 O3 16587 12874 1 13889 66986 14737 39907 C35 H35 N S2 -1.3381155 16928 10497 1 12844 75463 10733 34421 Fluvoxamine -2.0961537 163192 52206 203327 211366 109676 1 1095423 lambda Isostearic acid 7639 7401 9430 10597 9020 1 8970 Lys Arg Arg 8431 7634 8887 7122 1 8896 1 Tyramine-O-sulfate 21040 690469 18589 26879 31533 1 517851 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798 28260 35998 1 11450 271269 47895 113040 1,3-Dimethyluric acid -2.1017199 24470 199362 1 23635 71111 1 60791 1303.773@5.6929207 7841 9247 9319 8710 7414 11838 1 2-Amino-1,2-bis(p-chlorophenyl)ethanol 15851 988208 15955 28642 25715 1 62043 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602 91107 26685 1 1 104885 90142 12342 34:5(19Z,22Z,25Z,28Z,31Z) 38651 23400 49506 281405 7682 19214 84382 4-Phosphopantothenoylcysteine -1.1638001 30142 27739 16636 1 90231 24312 16934 7?-Hydroxy-5?-cholan-24-oic Acid 1 17088 7819 9746 9977 1 13399 837.6974@5.7707195 1 12099 1 1 9434 12325 15631 90.9771@2.3279998 42010 34926 13914 25307 1 17733 34460 Aspidinol 13276 43318 1 1 1 18105 19053 C13 H10 O2 S3 9684 6594 8320 8347 1 1 12943 C13 H22 O4 -1.1250399 15290 15082 20317 38473 28322 1 28628 C15 H3 N O2 S2 6496 101663 7098 1 1 92376 82830 C17 H6 N2 O18 S2 -5.703 85526 84175 53142 79608 1 1 94683 C23 H8 N S3 7734 1 7860 1 33598 8785 7831 C32 H11 Cl N O4 8434 14359 14823 14963 13455 11079 17992 C6 H2 O7 S 12929 40272 31150 1 627168 19201 1 C6 H8 Cl O3 S 53041 21159 9994 15461 1 20446 1 HC Yellow No. 4 1 13231 7390 1 33644 1 16713 Pregna-4,16-diene-3,11,20-trione -2.40952 416259 88669 211733 272802 429272 390498 456012 Sucralose 1 1577953 174979 1 1 5629 120822 Talampicillin 10491 1 13261 12577 13274 1 14623 1371.7596@5.6913333 1 10074 9717 11431 6332 12106 11963 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid 1 6207 7122 1 1 10831 20532 827.8596@5.7113338 13583 18000 12803 15388 15344 22422 20280 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid 324965 36583 11874 14633 1 1 30530 C11 H14 N7 12598 15365 16314 1 1 8494 15748 C12 H20 O5 1 374959 1 1 16979 104280 9781 C17 H24 N2 O4 -1.9544584 60412 36234 1 1 34622 14181 131658 C17 H6 N2 O18 S2 34409 40203 36132 44204 121964 34727 1 C18 H4 O3 S5 8926 6929 1 1 1 7647 7580 C21 H6 N O2 S3 1 7684 12250 1 34985 7529 6431 C23 H2 N2 O20 S -5.702 1 54866 46675 1 63355 41866 52203 C23 H25 Cl N7 O 22199 15609 1 12725 20157 18436 19720 C3 H2 Cl O 1 1 39800 13986 1 13845 35340 C8 H2 N3 O6 S4 24185 33148 24045 23574 21142 22103 1 Hydrocortisone butyrate propionate 13403 12598 1 14683 52136 11213 26303 Imidazoleacetic acid 37766 98371 1 1 27095 23762 19590 Minabeolide-8 1 1 5964 1 8834 6142 8946 (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan 19968 58584 17703 1 1 78281 13003 11,12-dihydroxy stearic acid 1 39429 1 8154 9372 14187 9783 1405.7542@5.6908693 15605 1 1 1 21943 22540 22521 9,12-dioxo-dodecanoic acid -1.4482608 1 13857 25593 1 11296 12290 19368 C18 H2 O19 -5.6548696 33519 28509 36375 26892 27692 32056 1 C5 H3 S3 15298 21664 14749 1 14651 17237 67836 C7 H15 N2 O7 31352 31653 30111 18980 1 1 27620 Chlorobenside 14139 14195 15779 1 1 15037 12591 Indole-3-carboxaldehyde 19841 10908 19399 11460 7686 1 46570 Populin 6699 28894 26597 1 1 1 18660 Risperidone 8971 6511 70903 368023 183924 1 270628 Succinic acid 1 73391 59740 19386 1511705 45711 1 Thr Met Thr 1 11861 11697 11973 1 9544 1 Velloquercetin 1 12215 19297 76714 32704 1 31056 Xanthosine 1 24020 34900 1 1 23154 10544 1,3-Dimethyluric acid 190980 61603 69971 1 106159 1 72754 1167.7974@5.676455 14532 11557 9092 18214 24810 15884 1 1239.7786@0.99886376 1 6890 12577 1 5548 7046 8072 1426.0455@2.229682 1 1 8489 6611 1 12646 7474 1427.0432@2.264818 1 6360 8145 9437 34619 1 6489 1473.7402@5.692137 18715 1 10490 1 1 20118 1 1541.7253@5.6926823 16090 1 1 17246 15272 16701 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909 1 1 1 9955 142586 17852 41213 5a-Dihydrotestosterone sulfate 58070 1 78368 16642 25240 1 19115 963.8355@5.709045 1 26873 1 15784 14423 17639 1 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 84185 8553 1 11159 23760 12669 15666 C12 H20 Cl3 N O11 1 394386 50598 1 1 1 32082 C12 H4 N4 S3 1 8482 1 7403 28296 5829 1 C13 H2 N O S2 8051 24966 10572 1 9365 9659 11796 C24 H27 Cl O3 1 9008 9345 1 7512 11793 1 C39 H43 N O2 S3 7850 1 5787 13206 17295 1 20678 C41 H11 Cl N2 O 1 5497 5793 7114 6962 1 8549 C6 H5 Cl S 1 34632 10288 29597 19876 25276 1 C6 H8 O5 S 1 43826 1 110218 85684 1 74320 C7 H3 N S 25598 1 1 25987 26649 28582 30157 Chenodeoxycholic acid 3-sulfate -1.1172273 4194158 1 283342 1641850 2142967 1 1030174 Dimethyl suberate 44517 33856 13730 1 1 27645 14237 His Met Phe 5701 1 14069 1 38938 1 47152 Metalaxyl-M 1 14762 14793 1 10253 38296 1 Rishitin -1.1070454 1 1 15024 12430 14620 15446 1 Thonningianin B -1.1073637 10160 9172 7175 1 1 11982 9640 Zingerone -1.1661363 1 1 1 7561 20866 25558 15595 (+)-Eudesmin 81985 1 27157 1 43920 1 21111 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858 1 7375 1 5950 267560 20228 23391 1319.7758@5.695619 7708 1 5772 8059 1 5315 1 1398.5402@2.2760477 1 6482 1 7560 1 5595 7113 1609.7155@5.6930475 1 14743 1 13347 7385 1 14159 1677.703@5.6930957 10683 11250 1 6692 1 1 11452 4-Hydroxy-2-quinolone 164814 465721 1124264 1 1 475701 1 4-Oxo-1-(3-pyridyl)-1-butanone 42885 122807 326562 1 1 138024 1 793.8675@5.66562 31791 15096 1 57703 1 20156 34760 7-Sulfocholic acid -1.2636191 55984 1 8495 13060 26731 1 38225 929.8416@5.6692376 1 27444 17125 1 21396 31054 25696 Asp Cys -6.03619 1 17554 23371 97048 57049 1 41109 C24 H10 O25 S3 39025 1 1 1 59147 1 26333 C3 H6 N2 O3 S2 35410 30719 31518 1 36904 37938 33457 C5 H7 Cl2 N O3 15237 8713 8941 10859 1 17575 14611 N,6-O-Disulfo-D-glucosamine -1.6922382 1 1 7191 1 22248 12331 34796 1056.904@2.42025 1 6017 1 1 1 6666 18524 1399.5411@2.27815 13858 8856 8260 1 9124 1 6254 1413.2926@2.3121998 8016 5412 1 5969 1 6737 1 1501.0745@5.6928506 7255 5718 1 6984 8354 6275 8546 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone 1 30469 1 1 1 1 1 264.86@2.1104 1 1 8949 19295 34567 14474 34873 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999 23542 1 1 1 223081 43389 93563 4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid 69533 19351 25020 1 43673 1 30022 753.7349@5.7729506 11009 1 13940 1 1 14752 6689 827.8609@5.6706495 1 11986 10709 9432 12937 1 1 945.5201@2.2870498 9763 1 7832 5886 1 10290 11730 Acamprosate -6.04405 1 6695 10121 20068 75183 1 60638 Arg Phe Thr 1 1 5780 1 1 5864 5685 C13 H20 O4 1 1 1 1 13806 12300 19384 C15 H26 O5 -1.6693999 41306 23018 78065 72612 50120 1 47228 C23 H2 N2 O20 S 1 25554 42361 1 1 47912 21964 C25 H2 N3 O24 S 1 1 5783 10051 21261 1 1 C25 H2 N3 O24 S -5.7091002 9286 21561 25272 1 1 17101 1 C30 H8 N5 O27 S4 1 19607 12073 18103 23126 20436 1 C31 H2 N3 O28 S 17498 13245 11797 13434 1 17797 9950 C37 H22 N2 O4 1 10507 11213 10885 1 1 1 C6 H O8 S 185630 253759 278350 1 1 1 1 C6 H4 Cl O S3 10426 1 14167 1 1 18187 9649 C8 H5 N2 O9 S3 19125 9795 13286 5468 16180 13375 1 Chlorobenside -2.321 22686 16869 1 1 1 27103 20002 Cymoxanil 82655 1 50938 1 16864 1 21015 Desmethyldeschlorobenzoyl Indomethacin 7337 24014 41232 1 1 68477 11413 Dimethoxane 1 20838 1 1 1 23136 21181 PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 11271 12835 6906 23834 1 1 1 Thiodiacetic acid 21757 1 222589 1117917 777982 1 802245 Urothion 11621 12175 7234 11389 33549 1 23668 (+)-Eudesmin -1.0937369 38944 8305 8554 9210 53243 1 21826 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid 22662 14687 1 1 30248 1 1 1099.8105@5.708105 16882 15257 1 14951 1 18670 1 13(S)-HODE 1 8551 1 14463 10745 1 1 1320.0396@2.273 6695 7552 1 1 1 5595 6879 1337.7661@5.694526 25189 13333 11763 12566 24207 1 1 1346.5398@2.3015263 6851 6313 6211 6292 9450 11129 1 1460.7571@5.692158 1 1 8560 1 10717 11630 7386 1523.7358@5.6972632 10448 10125 1 9346 7905 8422 1 3-methyl-adipic acid -1.4302106 1 88380 7174 1 1 55741 1 4-Aminobenzenesulfonate 50821 125713 21307 165245 1 1 1 4-Formylsalicylic acid 1 1 18753 40268 18397 1 13014 5-Cholestene-3?,7?,12?,25,26-pentol 7282 1 1 5643 18056 5213 1 7-Methylxanthine -1.7006316 1 90818 66119 31687 92724 1 68789 90.9771@2.241579 29618 1 15695 34692 1 1 21625 bacteriohopane-32,33, 34-triol-35-carbamate 12490 30458 1 1 1 19328 8274 C11 H2 O13 S2 8813 1 9282 8360 8576 7488 1 C13 H2 N4 O3 S 22873 15700 29249 17879 1 10588 1 C14 H N S2 -1.1250526 124854 101567 139522 1 1 118122 103150 C17 H4 N2 O2 15801 1 8731 10628 1 7929 14238 C21 H6 N O2 S3 -2.2532103 5950 6566 1 10855 1 1 1 C25 H41 Cl N7 11144 18128 1 18826 39921 1 11264 C26 H45 N4 O S3 5577 1 6044 1 1 1 7192 C35 H12 Cl N14 O7 S2 6979 6053 1 1 7689 8647 1 C38 H70 N7 O17 40140 19662 7284 33846 1 1 8985 C38 H84 Cl N19 O5 1 8633 7995 1 6440 9468 11714 C46 H98 Cl N4 O5 10325 1 11541 1 10865 1 1 C5 H13 Cl N O5 S2 6954 1 1 8494 1 1 1 Chlorphenesin 1 22709 1 85966 38448 1 20417 Isoguanosine 1 1 5972 1 36495 1 54046 L-Homoserine lactone 1 25813 23201 33150 33340 1 1 N-D-Ribosylpurine 1 27226 1 1 26581 1 1 (3R)-3-isopropenyl-6-oxoheptanoic acid 1 121120 1 1 1 63812 17648 1031.822@5.670222 1 16388 15080 1 1 13163 1 1099.81@5.6731663 11219 1 1 1 28067 9479 1 1372.0375@2.328389 1 6434 1 1 1 11339 10931 1413.794@2.312833 8318 6140 7368 1 1 1 1 1425.5457@2.2845562 5226 10012 1 1 6427 1 7679 1478.4116@5.692834 7557 1 1 7470 1 6433 7045 15-Oxo-5?-cholan-24-oic Acid 1 6597 1 1 1 7776 18326 2',5'-Dichloro-2-biphenylol 8788 1 11198 13120 14837 1 1 2-C-Methyl-D-erythritol 4-phosphate 1 1 60629 1 1 24153 239898 2'-Deoxyuridine 1 8630 1 1 9926 1 1 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid 27379 12038 1 1 18115 8909 10479 3-hydroxy-dodecanedioic acid 9331 1 1 1 1 13623 14357 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene 21456 5180 1 13810 1 1 21787 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.5465555 1 24908 16096 1 1 31681 1 5?-Cyprinolsulfate -5.9649453 53147 1 7887 1 56083 8655 103490 895.8486@5.670833 1 13867 1 1 10340 1 1 C15 H2 O17 20342 1 25218 21555 1 37108 23004 C15 H5 Cl N5 O S 8476 1 8162 1 1 1 6257 C21 Cl2 O18 S5 1 12670 9742 1 1 12191 19052 C29 H15 N8 O3 S 1 1 5585 1 10946 1 6658 Chenodeoxycholic acid 3-sulfate 1139890 1 26826 521982 11190 1 532280 Magnoshinin 11784 1 35576 12862 1 1 32903 Microlenin -1.114389 148971 1 10410 74576 94288 1 65159 Testosterone sulfate 34665 9848 55585 31787 108509 1 15192 Thiodiacetic acid -1.3479445 1 15644 1 20232 27060 1 33460 1056.904@2.1055882 1 7447 1 7014 8502 8069 9398 1106.8174@5.6834116 6100 5035 8760 12904 6612 9714 1 1215.8073@5.6975884 1 6412 1 1 1 13713 10575 1400.5417@2.3074117 1 1 6505 10516 5362 5163 1 1455.7491@5.695706 1 1 12630 7368 7439 1 15166 1528.7438@5.692235 1 11110 9077 5828 1 1 1 173.8501@2.1315882 1 82843 37020 1 121964 169951 53176 26-Hydroxybrassinolide 26920 1 1 1 7999 6837 6310 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid 1 1 34114 13652 1 1 174146 3-oxoglycyrrhetinic acid 1 10461 1 1 1 16701 1 4-Sulfobenzyl alcohol -2.2875884 28451 6321 20734 1 1 1 1 7-Sulfocholic acid 35770 1 6926 7779 9351 1 13419 7-Sulfocholic acid -1.775588 84739 1 5591 68670 60348 1 5501 8-Hydroxy-7-methylguanine 1 59098 39915 1 56061 1 25116 8-Hydroxyquercetagetin 16073 1 1 1 17422 15088 1 9,12-dioxo-dodecanoic acid 1 20226 1 51372 23895 16169 1 Acetylshikonin -1.5375884 1 18160 11934 1 1 24982 1 C14 H11 N7 1 22739 14616 1 9744 12720 7224 C17 H13 N2 19647 1 1 9087 1 15570 32537 C17 H24 N2 O4 1 27208 1 1 1 1 17260 C18 H2 O19 -5.999588 1 13398 1 1 48186 16150 1 C20 H34 N7 O2 11272 30339 5522 1 1 1 11500 C23 H4 N O25 S -5.674589 1 25687 25128 37555 1 27473 20819 C24 H5 Cl N6 O16 S 1 1 1 1 1 15926 31799 C28 H23 N3 S4 1 6258 5372 1 1 1 7061 C31 H43 N O S 5674 5215 1 1 26639 1 1 C49 H22 Cl S 1 1 1 1 1 7109 8001 Dextrorphan sulfate 6119 11143 6826 13024 1 11821 1 DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] 19819 1 1 1 6683 19233 10174 Dibutyl succinate 1 1 1 1 12356 48521 1 Dihydroxycarteolol M2 -3.5038238 13497 1 1 1 13516 1 18923 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate 5469 1 31115 7732 9853 1 9296 Homobaldrinal 1 13125 1 1 1 14611 1 L-Urobilinogen 1 1 1 1 125399 90295 14447 omega-Carboxy-N-acetyl-LTE4 16489 1 8585 21564 42349 1 9416 Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside) 1 70732 9722 1 1 1 1 (4S)-4,5-Dihydroxypentan-2,3-dione 1 1 71459 1 26905 204587 1 1,2,3-Tris(chloromethoxy)propane 12889 15429 1 1 1 9509 1 1318.0369@2.3016875 1 1 7003 9016 1 7628 8594 135.9019@1.4271876 1 425642 1 1 1 1 1 1383.0895@5.6903124 1 6098 1 7870 1 9747 9229 1400.0419@2.2823124 8465 5659 9196 1 1 1 10895 1412.2933@2.3040001 15381 1 6224 8371 5930 10741 9188 1424.5428@2.2724376 1 9406 5344 6355 1 5341 8143 1425.0441@2.2706876 9646 5950 7675 1 1 1 12630 1591.725@5.692125 8663 8655 8055 9710 1 9289 1 1659.7106@5.6984997 1 6228 5331 8021 1 7655 8972 2',5'-Dichloro-2-biphenylol -2.2870002 1 1 6852 5309 1 5389 6300 2-Pyridyl hydroxymethane sulfonic acid 1 1 1 56684 263404 1 154534 4-Chlorochalcone 1 1 8051 1 1 1 6285 4-Sulfolactone 1 1 6398 18413 1 1 1 92.9748@2.309875 1 1 8714 1 1 8084 7974 ajugalactone 1 10199 1 1 1 1 1 Angolensic Acid, Methyl Ester 90714 1 37980 31200 8826 1 22088 Barbatoflavan 25708 1 1 13177 6317 1 7630 Benoxacor 8463 5839 9772 1 1 1 6969 Bromhexine 10038 15270 1 15126 17395 12659 1 Buthiobate 1 1 7913 1 6946 1 1 C10 H20 O S4 1 1 9245 9577 24938 6598 58251 C10 H6 O2 S3 15259 9831 1 1 1 12273 8452 C16 H3 N O2 S3 1 1 48798 121325 133793 1 122942 C19 H12 N5 S2 6014 6238 7119 1 8982 1 1 C20 H26 Cl3 N S3 1 36862 1 1 1 1 1 C21 H15 Cl3 N O4 S2 1 45895 1 1 1 1 1 C21 H4 N2 S2 1 32569 72119 1 1 33149 1 C23 H N2 O S 1 1 15908 26180 8294 1 15046 C29 H56 N3 O5 S4 1 5645 1 1 9756 6312 18954 C30 H45 Cl3 N7 O6 S 1 32138 1 1 1 1 1 C31 H20 Cl N8 S2 1 1 1 6010 6393 1 8592 C32 H23 N8 O S -1.1325 86525 1 7011 9573 72727 1 25869 C36 H43 Cl3 N O8 1 64880 1 1 1 1 1 C46 H64 N17 O3 S2 129491 1 1 31243 39752 1 24000 C5 H O6 S -1.110125 54036 1 62976 69969 1 1 1 C6 H6 Cl N3 O2 22582 1 26573 1 1 1 1 C9 H2 N3 O3 S3 1 1 23567 117392 56101 1 35855 Dimethyl sulfone 73274 1 259138 442971 140610 1 457455 D-Urobilinogen 28215 1 27271 37962 41330 1 284122 Formestane-4-O-glucuronide 1 14271 1 1 1 11796 11490 Karwinskione 1 8444 1 1 1 7469 10063 m-Chlorophenylbiguanide 27844 1 7982 1 6604 17294 29052 MK 0457 1 14717 1 1 1 15121 12237 N2-Acetyl-L-aminoadipate 1 45751 1 171068 1 1 286261 Pseudouridine -2.276 1 20457 1 1 1 35674 41627 Zapotinin -2.4034376 1 33158 1 7622 1 17579 1 (E)-2-Butenyl-4-methyl-threonine 10927 10686 1 7125 10367 7765 9118 1-(4'-Hydroxyphenyl)ethanol 13875 1 9777 32885 1 1 69083 1079.8333@5.697467 6810 6356 6933 1 1 7392 7647 1174.8044@5.6804667 11604 6230 6552 5886 1 1 6422 1387.7621@5.695867 1 5127 1 5348 1 1 5688 1399.0435@2.3020668 1 7342 1 6543 1 5984 6852 1414.79@2.3102 1 5958 6044 1 10810 6022 1 1426.0465@2.3322666 1 1 7465 18764 1 1 1 1426.5428@2.3390665 1 1 9722 9490 11262 1 5173 1433.0859@5.6954665 1 7328 1 6928 7250 7987 1 1496.403@5.6952667 1 10767 9578 1 10354 1 1 194.9867@2.3229332 1 17508 20197 1 1 21900 1 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate 1 20422 1 1 1 1 1 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid 7678 1 1 1 1 1 11161 4-Sulfolactone -2.3354669 1 1 21759 25262 1 32089 28429 71.9533@2.3389332 1 9239 19009 1 1 1 28881 73.9506@2.3325336 1 13600 1 1 1 7779 10347 945.0198@2.2336667 1 1 5007 1 10958 1 1 9-Hydroxyrisperidone -1.6941334 34557 1 9775 16021 13504 1 1 Asp Cys -5.786266 1 5968 12315 65049 42103 1 1 C13 H13 Cl2 O6 S 1 12320 1 1 1 5196 1 C14 H3 N S3 13558 1 40535 72493 22714 1 65767 C15 H2 O17 -5.957733 1 11904 1 1 1 10482 1 C15 H3 N4 O S3 1 1 12845 32904 33129 1 31065 C15 H32 N16 1 1 1 1 39676 1 21665 C20 H34 N7 O2 -1.6490667 1 26331 1 1 6790 1 7748 C21 H Cl N O13 S5 13523 15641 14639 7372 1 12302 1 C3 H2 N2 O3 S 9627 1 15885 1 1 18745 16953 C48 H38 Cl2 N O2 S2 1 1 1 1 1 1 1 C50 H35 Cl N5 S2 1 5072 1 1 1 1 1 C53 H41 Cl N5 S3 1 1 1 1 1 1 1 C6 H6 N4 O S4 1 1 1 12613 104346 1 1 Chlorobenside -2.2506666 17779 27110 1 19625 1 1 28111 Cinnavalininate 1 1 1 1 1 1 44828 Diphenylcarbazide 1 1 1 1 1 89015 1 D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol 8052 1 7501 7834 1 8471 1 Endothal 36540 1 16865 9978 38212 1 18232 Epicatechin 5,7,3'-trimethyl ether 1 21743 1 1 1 34057 1 L-Urobilin -1.5023334 1 1 1 1 514767 20912 52509 MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy 99358 1 1 97099 6591 1 35673 Multifidol -1.2563999 1 1 1 1 1 1 1 Phenyl acetate 1 21206 1 1 1 7102 1 Secogalioside -0.94873327 216953 74486 1 48619 82461 1 22058 Sudan Red 7B 1 7178 8847 9162 6469 1 1 Tropolone -1.0264 31818 1 14011 30640 1 1 1 Vinyl fluoride 1 1 10058 1 8097 1 1 1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol 1 1 1 12794 1 8199 1 1038.831@5.682286 7700 6244 1 6815 1 7875 1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571 1 1 1 1 1 1 21044 1140.8112@5.6804996 1 1 1 6027 1 10683 1 1167.7979@5.7069287 1 12979 17998 1 1 12486 24158 1372.5361@2.3447144 1 6405 7858 7426 8284 5358 1 1373.539@2.2477858 6170 5554 1 1 7576 1 1 1414.289@2.3144286 1 12398 9707 7679 6654 1 1 1546.3975@5.691143 6893 1 5180 1 1 6366 1 2-C-Methyl-D-erythritol 4-phosphate -2.7582858 16280 1 70132 33735 1 1 332611 2'-Hydroxy-2,4',6'-trimethoxychalcone 1 27486 1 1 1 38275 1 2-Naphthalenesulfonic acid 6653 1 1 1 1 1 1 34:6(16Z,19Z,22Z,25Z,28Z,31Z) 12778 1 16860 1 1 1 23489 3-Deoxyguanosine 1 1 1 1 9862 1 1 4-Methylhistamine 1 1 35181 1 1 34215 40774 5,4'-Dihydroxy-7'-methoxy-8-methylflavan 1 1 1 1 1 8052 22990 577.9658@1.4274285 1 9456 1 1 1 1 1 6,8-Dihydroxypurine -2.4969285 1 30966 1 1 19604 1 1 7-Methylxanthine 1 1 1 1275240 1 1 619368 946.0185@2.254357 1 1 6932 1 1 8745 1 997.8292@5.7090716 37893 28852 23037 30150 24356 1 1 Allopregnanalone sulfate 15604 1 12367 10422 1 1 8383 C13 H13 N O5 S 1 532719 1 1 1 1 1 C13 H22 O4 1 1 9245 5172 24057 1 7327 C17 H7 N O4 S2 1 16792 1 5964 17988 1 13392 C18 H2 Cl2 N O14 S5 1 13289 1 6752 9322 14219 1 C18 H27 Cl3 O13 S 1 100556 1 1 1 1 18637 C20 H2 N2 O18 S 1 1 1 12129 1 1 1 C20 H9 N O S 11474 8931 6183 5405 30588 6736 12137 C21 H3 Cl O18 S5 12762 1 11522 10105 1 1 1 C28 H9 N O7 1 7417 1 1 1 13913 1 C3 H6 Cl2 N O 1 1 1 1 1 1 1 C41 H27 N2 S2 12140 1 1 19350 10719 1 14824 C50 H88 Cl N7 O2 1 1 1 1 1 9479 18503 C57 H30 Cl2 N6 1 1 1 1 1 1 1 C6 H7 N O5 S 1 1 1 1 82638 1 96342 C7 H10 Cl2 N2 O3 S4 1 28677 61113 1 1 31745 1 C7 H8 N O4 S 1 115068 1 1 1 1 97620 C8 H10 N O4 12642 1 16940 1 1 1 1 C9 H16 N3 O S2 1 17034 1 1 7317 1 16193 C9 H4 N2 O2 S2 1 1 50052 21277 14473 1 20403 Dihydroxycarteolol M2 12149 1 1 1 10035 1 10235 Epicatechin 5,7,3'-trimethyl ether -2.3925717 19371 25054 1 1 1 1 1 Epigallocatechin 1 1 1 475275 721047 1 60799 Gardenoside 27149 1 14659 5721 34690 1 5417 Glu Arg Glu 1 1 1 1 29221 1 10329 Inumakilactone A glycoside -1.1206429 90723 1 1 30878 47847 1 22148 lithocholic acid sulfate 221772 1 1 142931 16632 1 84136 Mephenesin 67571 260688 1 1 1 1 75328 p-Cresol sulfate 16734 7051 1 1 1 1 25729 pedilstatin 17935 1 1 1 15738 1 11741 PG(O-16:0/20:2(11Z,14Z)) -1.3383572 1 1 1 1 63588 1 20275 phenylglycol 3-O-sulfate 1 1 1 11426 1 1 11276 Rehmaionoside C 7919 6327 10383 1 1 1 1 Tetranor-PGF1alpha 36954 1 1 1 1 11210 1 Thiodiacetic acid sulfoxide -1.1063572 1 111187 1 231103 49441 1 53636 Thiodiacetic acid sulfoxide -2.7902145 1 1 1 1 141657 1 182885 Triterpenoid 37116 1 1 1 6939 6478 12516 1329.0353@2.2724617 1 1 1 1 1 8134 1 1346.0424@2.2858462 1 5625 1 1 1 5912 1 1427.5417@2.2960768 9761 1 1 1 1 7364 5334 1428.4115@5.692769 11276 1 1 7092 1 1 10049 1519.0624@5.6945376 1 1 1 7775 1 1 6852 1596.7314@5.6930003 10970 1 1 1 1 6860 1 1632.3802@5.6923075 1 1 5630 1 1 7522 1 1'-Acetoxyeugenol acetate 1 14931 1 1 1 1 5872 1-Naphthalenesulfonic acid 1 1 12100 1 1 1 1 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone 1 7578 1 5756 1 1 1 20-hydroxy-PGE2 13046 93483 1 1 1 36403 1 217.8613@7.642539 1 8203 10995 1 1 1 9468 2-Pyridyl hydroxymethane sulfonic acid -1.5127691 1 1 1 11522 33326 1 44012 3-?-hydroxyandrost-5-en-17-one sulfate 1 1 1 1 1 1 56113 3b,16a-Dihydroxyandrostenone sulfate 1 1 1 1 22694 1 15397 4-Hydroxy-2-quinolone -1.879154 1 1 36258 1 1 15079 33903 5-(3-Buten-1-ynyl)-2,2'-bithiophene 36502 1 67060 1 1 1 48007 5-Fluoromuconolactone 26051 1 38991 1 70388 1 1 5-O-Methylvisamminol 1 7084 1 1 1 9031 9245 646.1375@1.0756923 1 1 1 1 1 1 5375 7-Sulfocholic acid -1.8697693 40357 1 13394 15577 8855 1 11262 80.9645@3.090154 1 1 30745 51036 15683 1 51829 9,10-epoxy-13-hydroxy-11-octadecenoic acid 1 1 1 1 8280 1 1 Acetylshikonin -1.1595384 1 27631 1 1 9821 7072 1 Acetylshikonin -1.3303845 1 32664 12284 1 1 1 1 Asn-Trp-OH 9839 1 8583 1 1 1 1 Auricularine 1 1 1 7673 5087 1 9502 Boc-Asn 1 26795 1 1 14810 1 1 C10 H19 Cl N16 1 1 8270 1 1 16172 1 C10 H3 N4 O8 S 23569 1 28749 17628 33454 1 1 C15 H40 N9 O4 S 13330 1 1 11260 1 1 1 C16 H36 N2 O2 S3 1 7498 6426 5675 5147 1 1 C22 H5 Cl N3 O19 1 1 12946 1 1 1 1 C22 H8 Cl2 N7 1 40364 1 1 1 1 1 C23 H32 N4 O4 S 1 1 43407 1 21159 1 20273 C25 H17 N2 O S 1 1 1 1 1 5710 1 C26 H13 Cl3 N5 1 17424 1 1 1 1 1 C30 H18 Cl N8 O25 S 21709 1 1 44586 1 23532 32883 C31 H12 N2 5294 6394 8254 1 1 1 1 C31 H5 N5 O12 S4 1 6481 1 6677 1 9694 1 C32 H70 N8 O5 S5 11589 1 1 5995 6590 1 5451 C34 H27 N8 1 1 1 1 18388 1 7723 C42 H70 O10 S2 17583 1 1 10723 9866 1 1 C47 H29 Cl N5 S 1 1 1 1 1 1 1 C5 H5 N3 S3 1 1 1 1 1 1 1 C5 H8 O6 S 1 31399 31404 453661 242850 1 60950 C8 H3 N2 O2 1 1 21754 1 40591 18430 24514 Deidaclin 1 35778 1 8064 5516 1 9946 Dibutyl succinate -1.5624617 1 17333 19592 1 1 17101 1 Hydroxytinidazole glucuronide 6404 1 1 1 7907 7896 1 L-alpha-glutamyl-L-hydroxyproline 1 1 13328 12766 12769 1 15025 Liquiritigenin 43143 100720 6111 1 20866 1 1 Maleic hydrazide 1 46536 1 1 1 37939 34869 m-Trifluoromethylhippuric acid 1 1 10446 1 27525 12945 38155 Myclozolin 1 1 1 15962 1 1 31859 Orotidine 1 1 1 25653 1 1 36262 Thiodiacetic acid sulfoxide -2.3166153 8092 1 8511 1 15210 14480 1 Tricyclodehydroisohumulone 1 13993 1 1 1 59158 1 Trp Tyr Phe 1 1 1 1 26547 1 11517 W123 -1.4343846 1 1 1 1 1 16972 1 Zindoxifene 1 1 1 1 1 1 1 Zingerone 24236 1 10483 1 1 1 1 1,2-Epoxy-3,4-butanediol 4-methanesulfonate 1 115702 16355 65782 1 1 15963 1,3,7-Trimethyluric acid 1 1 1 1 1 1 1 1005.6209@5.7705836 1 6390 1 1 1 6340 9730 1043.2505@1.0094167 1 1 1 1 1 1 1 1072.8248@5.6774173 12838 5058 5212 6596 1 1 1 1147.8215@5.6850834 5179 1 1 7274 10588 1 1 1179.125@5.6901665 1 6378 8479 1 1 5938 5194 11S-hydroxy-hexadecanoic acid 16604 9403 1 1 43838 1 1 1301.7894@5.6944165 1 1 1 1 1 27035 28697 1351.7837@5.6929164 1 6601 1 1 1 14174 5783 1401.0374@2.3385832 7482 10942 1 1 13260 7570 5595 1415.2811@2.287 5742 7551 6814 1 6642 1 1 1424.0463@2.2321668 8602 7760 1 6122 1 9552 1 1587.0504@5.691667 1 6639 1 1 1 6123 1 1-Naphthalenesulfonic acid -2.0916667 10060 6416 11042 18460 1 1 1 2,3-dinor Thromboxane B1 357438 7462 1 1 1 1 1 2,4-DP -2.916167 1 1 18428 1 21938 1 107760 2',5'-Dichloro-2-biphenylol -1.1074167 1 21374 1 1 1 1 23097 220.8533@2.116917 57516 128655 1 16514 1 1 1 4,5-seco-Dopa 1 1 1 1 9087 5284 24068 436.2825@1.245 1 1 1 1 30954 9410 1 4-Hydroxyethinylestradiol -1.1120001 1 1 1 1 1 1 1 4-Methylumbelliferyl sulfate 1 1 20259 50249 1 1 37480 506.0577@1.1045833 1 1 1 1 5262 1 1 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid 1 1 1 1 1 14218 1 6-hydroxy caproic acid 1 1 1 1 1 1 1 71.9534@2.1950834 1 1 23204 1 45738 12775 10777 905.6834@5.7690005 7584 1 7504 1 1 1 1 944.5203@2.2829165 1 6288 1 7206 1 1 1 9-hydroxy-hexadecan-1,16-dioic acid 148979 1 1 1 1 28088 1 Angolensic Acid, Methyl Ester -1.1289166 112629 1 30468 1 6331 1 1 Azafenidin 1 11848 1 1 1 5823 1 bayogenin 3-O-cellobioside 6445 1 1 1 5391 1 1 Benzal chloride 1 1 1 28873 167579 1 1 C10 H Cl N3 O3 S 1 1 1 6361 1 1 1 C15 H24 O6 1 15988 1 1 1 6603 23119 C21 H4 Cl3 N8 O4 1 244260 22886 1 1 1 16985 C21 H40 Cl N O3 S4 1 1 1 1 13687 1 29088 C22 H8 N9 O2 8801 1 1 8263 1 6809 6103 C33 H12 N10 O27 1 1 1 1 5838 1 7939 C35 H35 N S2 1 1 1 1 18800 1 9381 C36 H40 N4 O S4 1 1 1 1 11994 1 7164 C4 H2 S3 1 1 1 1 1 1 1 C40 H27 N5 O S2 18783 1 1 9068 1 1 1 C47 H95 Cl2 N6 O11 1 6508 1 1 1 7286 1 C51 H74 N4 O4 S 11746 1 1 6608 1 1 5417 C6 H4 Cl O S3 -2.44075 1 1 1 1 1 1 1 C9 H2 O7 S3 1 18245 1 1 1 26654 1 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832 1 1 9546 8524 1 1 50376 Cortancyl 8986 1 1 1 1 1 1 D-Biotin 7803 6034 1 1 6020 1 1 Debromoaplysiatoxin 6260 1 1 1 303105 1 78334 GW 842166X 1 1 1 36579 1 1 1 Haginin A 1 1 1 1 1 6371 1 L-alpha-Aspartyl-L-hydroxyproline 1 14835 5532 1 1 10162 15141 Mequitazine 1 1 9886 1 17429 1 86885 Microlenin 30820 1 1 28120 1 1 26516 N-Nitrosoproline 1 60781 12678 1 1 1 11350 PGI2-EA 1 1 1 1 20745 1 9743 Polygonolide 1 1 12713 1 14723 11401 1 Sarmentosin epoxide 1 11512 11249 49111 1 1 1 sec-o-Glucosylhamaudol -2.1016667 1 1 1 1 1 1 5478 Spirolaurenone 1 13699 25240 1 1 1 12555 Thiodiacetic acid sulfoxide -1.4025 1 1 1 1 23235 1 21537 (23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol 8606 1 1 1 1 1 11966 (E)-2-(Methoxycarbonylmethyl)butenedioate 1 1 10559 18046 1 1 9982 1051.0299@2.2897272 7735 5908 1 8226 12492 1 5662 1065.8167@5.6714544 1 1 19509 1 1 1 1 1208.7979@5.698364 1 1 6791 1 6044 8848 5284 1292.4423@5.6953635 1 1 8172 1 10020 1 1 1373.0364@2.3142726 1 1 7828 10920 1 1 1 1398.0461@2.2696364 5598 5723 1 6637 1 1 8230 1401.0374@2.2316363 1 1 1 1 5318 1 1 1411.7955@2.2974548 5487 8023 7458 7112 6646 1 1 1415.0406@2.3385456 6429 1 5930 1 1 1 8090 1437.7632@5.6915455 1 1 1 10483 21876 1 21351 1505.751@5.691818 1 18535 10944 1 1 10989 18318 1507.7358@5.692909 6813 1 5313 6840 1 1 6730 158.9081@0.76900005 20394 1 13021 1 11930 1 1 1637.0487@5.6921816 5160 5274 5916 1 1 1 6882 19-hydroxy-Resolvin E1 1 1 1 19154 25219 1 27314 2-(N-morpholino)ethanesulfonic acid 1 1 1 29427 72947 8234 21893 2,2-Dimethyl Succinic acid 1 1 1 1 1 1 14517 2-Amino-2-deoxyisochorismate 1 1 1 22250 1 1 37933 2-amino-4'-hydroxy-Propiophenone 1 1 1 13243 12027 1 10386 2E,4E,8E,10E-Dodecatetraenedioic acid 1 1 1 1 1 1 9573 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid 1 1 1 5998 8151 1 1 4,4'-Biphenyldithiol 10067 1 1 1 1 1 1 4-Sulfobenzaldehyde 1 1 1 16827 20410 1 30579 4-Sulfolactone -2.2556365 1 1 12813 1 1 1 1 526.0244@1.4272727 1 10585 1 1 1 1 1 5-Hydroxyconiferaldehyde 1 1 1 1 1 1 1 5-O-Feruloylquinic acid -2.915091 1 1 9783 1 19359 1 164242 958.9766@2.3154545 9389 1 1 1 20094 11955 12596 969.2328@1.0124545 1 1 1 1 1 1 1 9-cis-Retinoic acid 1 8248 1 1 17584 9886 1 9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456 12792 1 1 1 1 5707 6756 Arabinosylhypoxanthine 1 1 1 1 1 1 1 Asn Asp 12376 1 17769 1 1 1 13261 Bismuth subsalicylate 1 9448 19810 1 1 10839 1 C10 H2 N4 O11 S -5.6503644 1 14325 1 13250 1 19607 1 C14 H2 O S5 1 15923 1 1 1 1 13145 C14 H4 N O S2 1 1 26538 72064 1 1 26502 C18 H Cl N O11 S5 1 13941 1 1 1 14753 18323 C18 H Cl N3 10435 1 28409 1 1 1 1 C24 H49 Cl N O4 S2 5076 1 1 1 21367 1 1 C25 H3 Cl 7982 1 5764 1 1 1 6060 C26 H39 Cl O4 27949 1 1 1 64009 1 16210 C32 H23 N8 O S 62335 1 1 40105 1 1 29000 C4 H9 Cl2 N O5 1 12060 1 1 1 1 1 C40 H42 Cl2 S4 1 1 1 1 1 1 1 C46 H64 N4 O S3 9905 1 1 8829 8873 1 1 C46 H86 O S4 1 6567 1 1 1 1 1 C5 H7 Cl2 N O3 -2.1808183 1 1 13335 1 1 18016 1 C54 H42 Cl2 N5 O3 S2 1 1 1 1 1 1 1 Chlorphenesin -2.7385454 1 18310 1 84873 27470 1 28114 D1927 1 1 1 1 1 1 1 Dinoflagellate luciferin 14626 1 10057 5365 46081 1 69672 D-Phenyllactic acid 35490 1 1 1 1 1 1 L-365260 1 1 1 1 1 1 1 L-glycyl-L-hydroxyproline 1 40879 8205 1 10722 1 1 L-Urobilin 10976 1 1 1 1 24543 91771 L-Urobilin -5.948636 1 1 1 1 1 18081 1 Mesobilirubinogen 1 1 27112 1 187144 5431 279647 MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo 13942 1 1 1 1 1 7861 pedilstatin -0.96036357 6566 1 1 1 8659 1 5275 Picein 6857 16704 1 1 1 1 7935 Populin -1.6078182 7611 8696 1 1 1 1 22445 Ptilosteroid A 10910 1 11940 1 22988 1 1 Ptilosteroid C 22702 1 1 1 12903 1 1 Salicin 1 1 28054 108460 1 1 28727 Scopolin 1 1 10860 24173 1 1 10882 Tributyrin 24476 1 1 1 11868 501493 1 Tyr Phe Gln 5233 6521 7821 5962 1 1 1 Tyr Thr Lys 9404 1 1 5533 5288 1 1 Xanthosine -2.994909 1 5827 8892 1 1 1 1 (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate 1 65354 18693 1 1 15670 1 (ѩ8-gingerol 1 1 1 1 6391 13364 1 1004.8368@5.6709003 6250 1 1 1 1 1 1 1016.2309@1.0092 1 1 1 1 1 1 1 10-dodecynoic acid 1 1 1 1 1 9350 1 1147.8207@5.7096 1 1 6491 1 1 11137 1 1247.1143@5.6871996 1 1 1 1 1 10100 10010 1319.0352@2.3173997 1 1 5245 6023 1 8872 1 1360.4283@5.6947 8221 1 5408 1 1 1 1 1372.0406@2.2437 1 1 1 1 1 7463 5745 1392.7722@5.6938004 6587 1 1 1 1 1 9691 1397.0469@2.2784 10502 6427 12433 1 1 1 1 1411.2906@2.3314 1 5449 1 1 1 1 8382 1426.5446@2.2176 1 7124 1 1 1 1 1 1428.042@2.2612 1 5528 1 1 1 1 1 1451.0778@5.6954 1 1 1 1 5434 1 1 1564.3918@5.6904 5405 1 1 6702 6718 10382 1 1619.0613@5.6901007 1 1 6679 6618 5477 1 6288 2,4-Dichloro-3-oxoadipate 1 1 1 1 66985 1 1 217.8616@7.6937 1 1 1 15773 1 1 15475 26-hydroxycholesterol 3-sulfate 1 1 1 8510 1 1 27848 284.953@1.1925001 1 1 9093 20319 1 1 10939 2'-Deoxymugineic acid 1 1 8407 22628 9085 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 1 1 1 1 1 1 1 2-Indanone oxime 1 10551 17845 1 1 31838 1 3,7-Dimethyl-2E,6-octadienyl acetate 6511 1 8949 1 1 1 14066 3-methyl-adipic acid 13254 1 23741 1 1 1 1 493.9426@1.4266999 1 81838 1 1 1 1 1 4-Phosphopantothenoylcysteine -1.1252 15845 1 11520 1 1 1 1 5-O-Feruloylquinic acid 1 1 1 1 23653 1 238998 6?-Methylprednisolone Acetate 6128 1 7297 1 1 1 1 701.7238@5.7713003 1 1 1 1 1 1 14019 73.9505@2.1738 1 1 5361 7011 34021 1 1 73.9507@2.2527 1 6916 1 13287 1 1 1 7-Sulfocholic acid -1.3797001 36145 1 1 1 1 1 33293 7-Sulfocholic acid -1.4835 76382 1 1 80042 1 1 22492 Acetylshikonin 1 1 1 1 1 1 1 Acetylshikonin -1.4697 1 1 1 1 1 31945 1 Avenacin B-2 34054 1 1 23483 1 1 29906 Benzal chloride -7.2725005 1 1 1 1 1 1 1 C12 H10 Cl N O12 S4 1 12456 1 1 1 1 1 C12 H5 N O7 S 1 9075 31759 1 1 6513 1 C12 H9 N2 O S3 1 1 1 11821 1 1 1 C13 H4 N4 O S 13391 22965 1 1 1 19950 18263 C15 H5 N S3 1 1 1 16406 1 1 14062 C16 H N O8 S 1 1 1 6910 24633 1 22309 C16 H22 N2 O4 1 1 1 1 1 1 1 C16 H3 N O2 S3 -0.9792 1 5298 1 75089 40507 1 10504 C17 H7 Cl O18 1 1 1 1 1 10235 21596 C18 H O S2 10064 22791 23551 1 1 1 10938 C19 H N2 O4 -2.8955998 1 1 1 9320 1 7857 25465 C20 H13 Cl N2 O20 S2 52074 44438 1 40829 1 1 1 C21 H8 Cl3 N O7 1 1 1 1 1 1 1 C22 H31 N3 O3 S4 10208 1 7545 1 9944 1 1 C24 H4 O23 S 1 12870 1 1 5645 9401 1 C27 H31 N7 O5 S2 17972 1 1 9488 1 1 6326 C3 H2 Cl O -2.1999002 1 1 1 19886 1 1 1 C3 H8 O S 1 1 1 8564 1 1 9269 C3 H8 O2 S2 1 1 1 10807 1 1 6408 C30 H2 N3 S2 1 34827 1 1 1 1 1 C30 H6 O27 S2 18053 1 26090 1 1 36936 1 C32 H43 N12 O4 1 1 1 1 14512 13015 1 C35 H35 N O S2 1 1 1 1 5117 1 30528 C36 H35 N O2 S2 1 1 1 1 1 1 12708 C39 H42 O5 1 1 1 1 18208 1 29988 C5 H6 Cl O4 1 1 1 1 22949 1 7739 C6 H8 N3 O5 S2 1 1 14637 1 1 9782 1 C8 H10 Cl O S3 6396 1 1 9685 1 1 1 C8 H2 O2 8560 1 1 1 1 1 5422 C8 H3 N O7 S2 1 1 1 1 17208 1 7392 C9 H7 N5 1 1 24151 1 1 1 18057 CAY10561 1 1 1 1 1 1 1 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene 1 1 5456 1 17494 1 12821 Cyclohexylsulfamate 9822 1 11634 7960 1 1 1 Cytochalasin E 16769 1 1 14142 1 1 7010 DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0) 15952 8035 7942 1 1 1 1 Dihydroxycarteolol M2 -2.9599998 8743 1 1 1 1 1 14916 Dihydroxycarteolol M2 -3.3618 1 1 1 1 1 1 1 D-Threitol 1 1 113411 270101 1 1 136574 H 182/26 14706 1 1 1 7110 1 6687 Hildgardtene 1 1 1 1 11178 1 51006 Inosine 1 1 1 1 17052 1 17770 iPF2?-IV 1 1 1 1 6633 1 1 Lauryl hydrogen sulfate -2.4088 9437 10153 1 1 1 6972 1 L-beta-aspartyl-L-alanine 1 393280 1 57245 19924 1 107294 L-beta-aspartyl-L-alanine -2.2725 1 140712 1 26933 12829 1 69165 Lys Lys Trp 1 1 1 1 13802 1 1 Minosaminomycin 1 1 1 1 11926 8707 1 Phorate 1 1 17196 1 1 1 9934 Pregna-4,16-diene-3,11,20-trione -1.1098 1 1 1 1 1 1 1 Thiodiacetic acid -1.7196001 1 1 1 1 27560 1 23136 Thiodiacetic acid sulfoxide -2.2310998 9002 8765 1 1 1 7421 1 TRIM 29571 1 1 1 1 1 1 Val His Trp 22444 1 1 11324 1 1 1 Wightin 20758 19308 1 8131 1 1 1 (+)-Eudesmin -0.9653334 1 1 1 1 1 1 9103 (R)-Lactate 1 1 1 1 1 1 16381 ?,?-Trehalose 1 1 23264 60356 1 1 26031 1156.466@5.6889997 1 1 1 1 1 1 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid 8471 1 1 1 1 1 1 1201.7905@5.6728883 20504 17569 1 13065 1 1 12464 1224.4543@5.691 1 1 1 1 1 1 5082 126.9537@2.2184446 8483 8046 1 1 1 1 1 1372.539@2.2637777 1 1 5556 1 7672 1 1 1374.04@2.3076668 7260 1 1 1 1 1 1 1413.0446@2.2667778 1 1 1 7493 1 10720 1 1413.2925@2.2424443 1 1 1 1 5442 1 1 1460.423@5.690889 1 1 1 1 1 10712 1 1569.0638@5.6927776 1 1 1 1 1 6253 1 1614.389@5.6947775 1 1 6991 1 1 1 5826 17-phenoxy trinor PGF2? ethyl amide 1 1 1 1 29839 1 14635 203.9368@0.9165555 1 1 1 1 1 1 1 222.8508@2.1146667 1 1 1 45934 1 1 1 3,3'-Dimethoxybenzidine 1 1 5380 1 6182 1 43786 3,6-dioxo-decanoic acid 1 1 7071 1 1 1 7370 370.1338@2.4248886 1 1 1 21746 1 1 40256 3-Furoic acid 1 23437 7168 1 1 8010 1 4-Sulfobenzyl alcohol 1 1 1 1 16638 1 61384 5?-Cyprinolsulfate 8633 1 1 1 13563 1 5676 5-Acetylamino-6-formylamino-3-methyluracil 12096 1 1 1 11147 1 12241 5-Methyl-2-furaldehyde -1.1259999 1 1 1 20342 24363 1 17096 617.761@5.7722225 1 8098 1 1 1 9112 1 781.5309@1.1096667 1 1 10209 1 1 1 6742 8-Dimethylallyllisetin 1 1 1 1 9769 1 12619 946.518@2.2936668 1 1 5875 1 1 1 1 Acetic acid 1 1 8617 1 1 1 32615 Bisindolylmaleimide I 10655 1 1 1 7242 1 1 C14 H19 Cl N4 O S4 1 1 1 1 1 1 1 C14 H20 N10 O3 S3 1 1 1 1 1 1 21856 C14 H6 N7 S4 8155 1 1 1 1 1 1 C15 H26 O5 1 1 1 1 1 23110 1 C15 H3 N S2 18837 1 1 1 1 1 1 C16 H37 Cl N8 1 1 1 6838 1 1 1 C17 H18 Cl2 N2 O S5 1 1 1 1 1 1 1 C17 H19 N14 O3 S 1 1 1 1 1 1 6708 C17 H25 Cl3 O11 S 1 1 1 1 1 1 1 C17 H3 N3 O6 312102 1 67461 1 1 1 62192 C17 H7 Cl O18 -1.12 1 25371 1 14004 1 1 21361 C18 H Cl O3 1 5635 1 5778 1 1 1 C19 H14 Cl3 N S5 1 1 1 1 1 1 1 C21 H2 O15 S5 1 1 1 1 13290 1 5726 C27 H20 O3 6490 1 1 8517 15337 1 1 C30 H42 Cl2 N12 S 1 5228 1 1 6867 1 11120 C32 H37 O4 S3 1 1 1 6276 15652 1 1 C33 H18 Cl N16 O11 S3 1 1 1 1 13217 1 8582 C34 H31 N O8 S 16620 1 1 19617 1 1 9368 C36 H59 N8 5315 8683 1 1 1 1 1 C38 H83 Cl2 N20 O3 1 6005 1 1 1 8839 13719 C41 H25 N19 O7 1 1 1 1 1 1 1 C50 H87 N O14 S2 67133 1 1 38188 1 1 37374 C54 H37 Cl N12 S2 1 1 1 1 1 1 1 C6 H5 Cl S -2.336778 1 1 1 35170 1 1 1 C7 H13 Cl N O9 S3 1 1 1 24552 1 1 1 Cefotaxime 1 1 1 1 1 1 6418 Cinnavalininate -1.067 1 22832 20794 23485 1 12451 1 Cinncassiol C3 1 17678 1 1 1 1 1 Dichlormid 1 1 1 1 20346 1 10384 Doisynoestrol -1.1116666 1 23570 1 1 1 37886 36318 Furafylline 1 1 1 1 1 1 1 Ingenol 3,20-dibenzoate 1 1 1 1 8737 1 14979 Inumakilactone A glycoside 1 1 1 11730 1 1 1 Leupeptin 5253 1 1 1 1 1 1 Makisterone A 16544 1 1 6116 1 1 1 Methanesulfonic acid 1 1 8288 11002 1 1 1 MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd 1 1 1 1 1 6341 5184 MRE-269 1 1 9464 1 27954 1 22777 Nabam 1 1 1 1 1 9569 1 Perindoprilat lactam A 1 1 1 1 1 1 1 PGD2-dihydroxypropanylamine 1 1 1 1 1 1 23100 Quinoline-3-carboxamides 1 1 1 11496 1 1 7032 sec-o-Glucosylhamaudol 1 1 8585 1 1 1 1 Ser-Asp-OH 1 1 1 44842 1 1 9439 Shihunine 1 55555 1 16618 1 1 14767 Testosterone sulfate -0.9498889 37478 1 1 1 11601 1 14742 Thiodiacetic acid sulfoxide -1.5762222 1 1 1 1 34244 1 1 Triacetin 1 7754 1 1 1 1 1 Unoprostone isopropyl ester 14848 1 1 1 1 1 1 Zapotinin 1 1 1 1 1 1 1 (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine 1 1 1 5707 38888 1 1 (ѩ8-gingerol -1.1225 1 1 1 1 5014 1 20953 (ѩ-Goniothalesdiol 1 30316 1 1 1 1 1 (ѩ-Ibuprofen 1 1 1 1 1 1 1 1,1,2-Triphenylpropane 1 5828 1 5516 1 1 1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999 1 1 1 1 1 1 1 1235.7843@5.7088747 1 1 1 10553 1 8693 1 1276.7866@5.6928744 8747 1 1 6479 1 1 1 1315.1003@5.69075 6774 1 1 1 7265 1 5279 1324.7856@5.6936255 1 10048 1 1 1 5076 9687 1373.04@2.206875 1 1 5317 5612 1 1 1 1399.5435@2.340375 1 17542 1 1 1 1 1 1402.0378@2.33525 1 1 5558 5239 1 1 1 1410.4205@5.694875 1 7566 1 1 1 1 7490 1410.7885@2.2432501 9363 1 1 1 1 1 1 1414.0446@2.3295 1 1 1 1 5597 1 1 1415.0394@2.275375 9845 6550 1 1 1 1 6551 1415.0999@5.695625 1 10468 6339 9520 1 1 11904 1419.7693@5.69475 8829 12430 1 1 1 1 1 1429.0405@2.3315 1 5820 7639 1 1 1 1 1496.7365@5.6916246 7219 1 1 7747 1 1 1 1528.4128@5.6902504 1 1 1 1 1 1 1 1551.0742@5.6925 1 5122 5773 1 1 1 1 1573.7365@5.6936245 11241 1 15688 1 1 1 1 1632.7137@5.6935 1 1 5976 1 5766 1 1 19-hydroxy-Resolvin E1 -1.456125 32232 1 1 1 1 12884 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene 1 1 1 36242 1 1 15118 2,4-DP 1 1 1 1 11131 1 92244 20-hydroxy-PGE2 -2.22825 1 7514 1 1 1 1 1 256.8298@2.143375 1 1 1 19248 1 1 1 2'-Deoxyuridine -2.391375 1 1 201101 1 162748 1 1 323.9486@7.23175 1 1 1 6903 1 1 1 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide 1 1 1 1 34617 1 1 3-Hydroxybenzyl alcohol 1 1 1 1 13934 1 1 3-Hydroxybenzyl alcohol -1.3658749 1 1 1 1 1 79228 8325 3-iodo-hexadecanoic acid 1 1 1 1 1 1 12403 4,4'-Dichlorobenzophenone 1 11619 1 1 1 1 1 4-Aminocatechol 1 22957 1 12598 13874 1 1 4-Hydroxy-2-quinolone -1.20325 1 11249 1 1 1 15217 1 4-Hydroxyfurano[2'',3'':6,7]aurone 1 35725 1 1 1 1 1 536.2252@1.3383751 1 1 1 1 11393 1 1 5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole 1 1 1 1 1 1 1 620.4279@1.3774998 1 1 1 35512 1 1 12969 9R,10S,18-trihydroxy-stearic acid 26346 1 1 1 1 17700 1 Alfentanil 1 1 1 1 1 1 21243 Anisole 1 1 1 1 1 9161 51737 Arg Trp Arg 1 1 1 1 6996 1 1 Artoindonesianin A 1 1 1 1 7076 1 14046 BAY-60-7550 6233 1 1 1 1 1 1 b-Glucose 1 1 1 16622 18018 1 6103 C10 H4 O4 5175 1 16384 1 1 1 1 C12 H2 N O2 S5 16808 8325 11435 1 1 20765 1 C13 H19 N O6 1 1 1 1 1 1 1 C13 H9 Cl3 N11 1 11538 1 1 1 1 1 C15 H6 N O2 S2 11522 1 1 1 1 1 1 C16 H22 N2 O4 -2.228625 1 1 1 1 1 1 23133 C16 H3 N S2 -1.6585 1 1 1 1 1 15236 1 C16 H33 Cl N2 S3 1 1 6929 12104 1 1 14451 C17 H6 N3 O3 S3 1 1 5377 1 12077 1 15190 C18 H25 Cl3 N7 O7 1 28422 1 1 1 1 1 C18 H7 Cl3 N6 O5 S 1 7576 1 1 1 1 1 C20 H N2 O5 S 1 43435 1 1 1 1 1 C20 H23 Cl3 N O4 S2 1 13504 1 1 1 1 1 C20 H3 N5 O6 1 1 1 1 7869 1 7307 C22 H9 N O8 S 1 1 1 23066 36166 1 1 C24 H14 Cl2 N3 S4 1 89858 1 1 1 1 1 C28 H44 N7 O5 1 1 1 1 1 1 26963 C31 H23 N11 O2 S 10069 1 1 1 7606 1 1 C31 H27 N O3 S3 1 1 5448 1 1 1 1 C31 H60 N7 O14 1 1 1 1 1 1 1 C31 H70 N11 O4 S5 8617 1 1 1 7249 1 1 C36 H33 N2 1 1 1 1 1 1 14212 C36 H37 N O S2 1 1 1 1 1 1 6835 C36 H7 Cl2 N6 O5 S4 7410 1 1 7024 1 9365 9355 C37 H23 N14 O4 1 1 1 1 1 1 1 C41 H68 O8 S 1 1 1 1 1 1 6921 C46 H74 N6 O12 S2 26114 1 1 13225 1 1 13462 C47 H58 N8 1 1 1 1 1 1 6365 C48 H50 N O6 S2 1 1 1 9542 12247 1 1 C5 H13 N O2 S2 1 1 1 1 1 1 57252 C51 H25 N2 O3 1 1 1 1 1 1 1 C6 H10 O8 S 1 1 1 33032 1 1 75660 C7 H7 Cl2 O7 S 1 1 1 1 1 1 88910 C8 H3 Cl2 N3 O3 1 1 7979 1 72854 1 1 C9 H16 N6 1 1 1 1 6232 1 13263 C9 H3 N2 O3 1 1 16499 6298 1 1 1 Capillarin 1 30021 1 18988 1 33806 1 Ceanothine B 1 1 1 1 1 1 12991 Corey PG-Lactone Diol 1 1 1 1 1 1 10205 Deoxythymidine triphosphate (dTTP) 1 7654 1 1 1 1 1 Desmethylnaproxen-6-O-sulfate 1 8806 1 1 1 1 1 dexbrompheniramine 1 1 1 16325 1 1 12008 DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] 1 25459 54391 1 1 1 1 Difenoxuron 1 1 1 1 24807 1 27153 Dihydroisolysergic acid II 1 1 1 1 17406 1 21995 Dimethyl sulfate 1 1 1 33035 391349 1 1 Dinoflagellate luciferin -2.40025 12023 1 8727 1 49211 1 1 D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213 1 1 6017 5457 1 5409 1 epothilone D 1 1 1 5036 6236 1 8972 Erosone -1.542125 1 1 1 1 1 1 1 Glu Asp Trp 8671 1 10994 1 1 1 1 Homocysteinesulfinic acid 1 1 1 17618 198122 1 1 Hydroxyibuprofen 1 1 1 1 1 1 12409 lambda Isostearic acid -1.111125 1 1 7490 1 1 1 1 Mecarbinzid 1 1 1 1 19502 1 1 Mequitazine -3.077875 1 1 5949 1 5132 1 22768 Met Asn His 1 1 1 45097 24669 1 1 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 1 10589 1 1 6460 17945 1 MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- 15927 1 1 1 1 1 11958 NBD-FTY720 phenoxy 1 5918 14362 1 1 6262 1 N-Hydroxy-L-phenylalanine 1 1 1 10198 1 1 5128 PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1 1 1 1 6235 1 1 Phenyl glucuronide -1.32875 1 1 1 1 10421 1 16437 PI(13:0/21:0) 1 1 1 1 1 1 12237 PI(22:2(13Z,16Z)/0:0) 1 1 1 1 1 1 47781 Pterosterone 1 1 1 1 14035 1 1 Pyrithiobac 21495 14023 8603 1 1 1 1 Taurine 1 1 1 78783 590199 1 1 Thr Cys Arg 1 35620 1 1 1 1 1 Trp Met Leu 6553 1 1 1 1 1 1 Tyr Tyr Trp -1.6867499 1 1 1 1 1 1 9073 Val Leu 1 1 1 1 14296 1 1 Valerosidatum 1 1 1 1 1 1 7936 W123 1 1 1 1 1 1 1 Zygadenine 1 1 1 1 1 1 14081 (-)-Kanshone A 1 1 1 1 1 1 1 (+)-Veraguensin 25004 1 1 1 1 1 1 (2S,5S)-trans-Carboxymethylproline 1 25799 1 1 1 1 1 (R)-2,3-Dihydroxypropane-1-sulfonate -1.015 1 1 1 1 37059 1 1 1,4-Dioxane 1 24581 1 1 1 67168 1 1002.5514@1.1127144 8797 1 1 1 1 1 1 1078.5242@2.2884285 1 7626 6038 1 1 1 1 1089.581@5.7714286 1 6169 1 1 1 5109 7467 1106.5303@1.0357143 5066 1 1 1 1 1 1 1117.266@1.0071429 1 1 1 1 1 1 1 1188.4758@5.695714 1 1 1 8921 1 5219 1 1297.113@5.6977143 1 1 1 1 1 7287 1 1320.0377@2.336857 1 5185 1 1 1 1 1 1324.4507@5.700143 1 6172 1 1 1 8838 1 1371.5447@2.3178573 5258 1 1 1 1 1 10603 1411.2928@2.2254283 8605 1 1 1 1 1 1 1412.294@2.2041428 1 1 5558 5865 1 1 1 1428.5382@2.3042858 1 1 1 1 6562 1 1 1487.7563@5.6889997 1 1 11320 1 1 1 8294 14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid 1 5536 1 1 1 21107 1 1555.7445@5.6934285 1 1 1 1 1 1 11057 1564.7253@5.691143 1 1 1 1 1 1 1 175.8471@2.1594286 1 1 1 117014 1 1 1 181.8671@2.1547143 1 1 11333 7863 1 8887 1 217.8611@1.1101428 10173 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428 5879 1 1 1 11674 1 1 359.9477@1.6652857 1 1 1 9245 1 1 1 391.9291@7.242286 1 1 1 1 25968 1 1 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143 7774 1 1 1 1 1 8685 3-Hydroxyquinaldic acid 1 1 21141 1 1 8321 1 3-Isopropyl-3-butenoic acid 35083 8330 1 1 1 1 1 3-methyl-adipic acid -1.9452858 26087 1 168871 1 1 1 164126 3'-Oxopentobarbitone 1 1 1 1 1 1 1 492.9353@1.429143 1 1 1 1 1 1 1 5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone 1 1 1 6187 1 1 6529 785.684@5.7739997 1 1 1 1 1 1 16632 7-Chloroethyltheophylline 1 8469 1 1 1 1 1 837.0151@2.3122857 1 1 1 1 1 1 1 947.016@2.3452857 1 1 1 1 1 5371 1 Agavegenin A 15464 1 1 1 1 1 1 Asp Trp Arg 1 1 1 1 13484 1 5986 Barbatoflavan -1.1152856 1 1 1 1 1 1 5514 Borreverine 1 1 1 6761 1 1 1 C10 H2 O3 S4 1 1 1 1 1 1 1 C11 H10 N7 O3 1 1 1 1 1 1 7366 C11 H24 Cl N4 O5 S5 1 1 1 1 1 1 1 C12 H3 N2 O6 S3 1 1 1 1 6205 6511 1 C13 H28 O4 S 1 1 1 1 1 22604 1 C14 H N S2 1 15620 1 8024 1 1 1 C15 H N O5 -2.8065715 1 1 1 1 1 1 17102 C15 H14 N9 1 1 1 1 1 1 47270 C15 H26 O5 -1.3727143 1 39053 1 1 1 11012 1 C15 H4 Cl2 N5 O13 1 1 1 1 1 1 1 C15 H4 N2 O S3 1 1 1 1 1 1 1 C15 H7 N S4 1 1 1 16490 1 1 13936 C16 H17 Cl N5 O11 S5 1 1 1 1 1 1 1 C17 H N O8 S 1 1 1 21815 13137 1 12854 C17 H2 N2 S3 1 1 1 1 13828 1 8681 C17 H40 N12 O3 1 1 1 1 1 1 1 C17 H5 N O3 S3 1 1 1 1 18637 1 10446 C18 H5 N6 S2 1 1 1 1 1 1 1 C20 H3 N2 O6 1 1 6240 11091 1 1 1 C21 H6 N O S3 1 1 1 1 1 1 13491 C22 H16 N8 O8 S2 1 48304 1 1 1 1 1 C22 H42 N3 O17 1 1 1 1 18407 1 1 C28 H40 O2 S 7019 1 1 1 1 1 1 C29 H22 Cl N4 O29 S -2.3395715 23914 1 1 30884 1 1 1 C29 H9 Cl2 N8 S5 1 1 1 1 1 7675 6411 C3 H2 Cl O -2.377 1 1 1 1 1 41768 35066 C31 H59 N8 S 1 5747 1 1 1 8544 1 C32 H51 N O13 1 1 1 1 61154 1 1 C34 H27 N O14 1 1 1 1 1 1 1 C35 H10 Cl N2 O5 S5 1 10579 1 7351 1 1 1 C35 H69 N O6 S 1 1 1 1 1 5224 1 C36 H41 S4 1 1 1 1 8492 1 1 C38 H35 O S4 5898 1 1 9068 1 1 1 C40 H27 N5 S2 1 1 1 6726 1 1 1 C41 H28 S2 6141 1 5018 1 1 1 1 C47 H58 N8 O2 S 6652 1 1 5198 1 1 5191 C5 H10 O6 S 1 1 1 403479 51582 1 1 C5 H12 N2 O5 S2 1 1 1 87730 1 1 77435 C50 H27 S 20459 1 1 1 1 1 1 C6 H13 Cl2 N 1 1 1 21227 10111 1 1 C7 H7 Cl N5 O 1 33339 1 27956 9900 1 1 C8 H17 N O6 S 1 1 1 1 352174 1 1 C9 H2 O7 S3 -7.703715 1 16057 1 1 1 1 1 C9 H4 S4 1 17156 1 1 1 14487 1 Canthiumine 1 1 1 1 18627 1 5721 Chaksine 1 1 1 8482 1 5018 1 Chlorfenvinphos 1 48852 1 1 1 1 45971 Cortancyl -1.0347143 1 1 1 1 1 1 1 Desmethyl fluvoxamine -2.155143 1 1 5799 1 15970 1 66256 Dicamba 1 1 1 1 1 1 1 Dihydroxycarteolol M2 -2.7732854 1 1 1 1 1 1 1 D-Urobilinogen -2.1362858 1 1 1 1 1 1 1 Fampridine 1 1 13560 1 1 11954 1 Fludrocortisone acetate 19597 1 1 6220 1 1 1 Gly Tyr Asn 1 1 1 1 1 1 1 Gly-Ser-OH 1 1 18034 1 1 8609 1 I-Urobilin 5644 1 1 1 1 1 1 Kni 102 -1.4572856 1 1 1 1 1 1 54702 Laurencione diacetate 1 62339 1 1 1 1 6482 Lys Phe Gln 1 1 1 1 16097 1 1 Mannosyl-1beta-phosphomycoketide C34 1 1 1 1 5390 1 1 Mequitazine -3.583143 10771 1 1 1 11476 1 54879 Miconazole 1 1 1 66278 27504 1 20110 MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol 1 1 1 1 1 1 1 Mirasan 1 7000 5140 1 1 1 1 MRE-269 -1.2697144 1 1 8443 1 19261 1 15721 Myristic Acid Alkyne -1.2988571 1 1 1 1 1 1 6465 NPC 1 1 17938 1 11733 1 1 Olanzapine 1 5417 19941 1 36014 1 1 Postin 1 1 1 1 1 1 1 Ser-Ala-OH 1 1 1 1 6599 1 7550 Soraphen O 1 1 1 1 1 14841 1 Succinic anhydride 1 1 1 1 7856 12211 15874 Sulfuric acid 1 1 1 1 1 1 1 Thioridazine 5-sulfoxide 1 1 1 1 1 1 1 Transfluthrin -1.529857 1 1 1 1 1 1 1 Undecanedioic acid 1 1 1 1 1 1 1 Xanthosine -2.3908572 1 1 1 1 1 7757 1 (+/-)-6-Hydroxy-3-oxo-alpha-ionol 1 1 1 1 1 1 1 (S)-ACPA 1 1 112309 1 116683 1 1 (ѩ8-gingerol -1.3866667 1 1 1 1 1 1 1 10-(beta-Dimethylaminopropionyl)phenothiazine 1 11099 7246 1 1 1 1 1053.0209@2.2996666 1 1 1 1 6151 1 1 1079.0243@2.2935 1 1 1 1 1 1 1 1085.4264@1.1121668 8404 1 1 1 1 1 1 1111.1421@5.6901665 1 1 1 8638 1 1 1 1173.5396@5.7711673 1 1 1 1 1 1 6502 1191.2848@1.0063332 1 1 1 1 1 1 1 1242.7935@5.6889997 1 1 9261 1 1 6491 1 1256.4639@5.695 10017 1 1 1 1 1 1 1303.7719@5.671167 1 1 5242 5448 6713 1 1 1321.0378@2.3151667 1 1 1 1 1 1 1 1329.8368@2.2836666 1 1 1 1 1 1 1 1347.0367@2.2766666 1 1 1 1 1 1 1 1347.1128@5.6946664 9146 1 1 1 12447 1 1 1365.0964@5.6906667 1 1 1 1 7585 6067 1 1369.775@5.6918335 1 20077 1 1 1 1 1 1371.0393@2.3346667 1 1 1 1 1 1 1 1378.7662@5.698 1 1 5099 1 1 1 1 1410.2845@2.2501667 1 7905 1 8176 1 1 1 1413.7979@2.2254999 1 1 1 1 1 1 1 1414.0457@2.21 1 1 7218 1 1 1 1 1426.0413@2.2595 1 1 1 5096 1 1 1 1427.0465@2.3488333 1 1 1 1 1 1 1 1428.7491@5.6978335 1 1 1 7430 1 6617 1 1438.7289@1.1085001 1 1 1 1 1 1 1 1483.0864@5.6948338 1 1 6097 1 1 9870 1 1545.7236@5.6966662 1 1 1 1 1 1 1 1613.7104@5.6919994 9079 1 1 1 1 1 6942 1641.726@5.6901665 1 1 1 1 15785 14968 1 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene 1 1 1 1 1 1 10742 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664 1 6255 1 11096 1 22318 1 214.8872@7.670334 1 1 5111 1 1 8288 1 214.965@1.6016666 1 1 1 1 1 1 1 222.8513@2.4138334 1 1 1 1 5516 1 39033 258.8265@2.0998335 1 1 1 1 1 21834 1 26-Hydroxybrassinolide -1.3260001 7799 1 1 1 1 10491 1 2-methyl-tridecanedioic acid 1 1 1 1 1 1 6349 3-(1-Carboxyvinyloxy)anthranilate 9712 1 1 1 1 1 1 3,3-Dimethyl-butanoic acid 1 1 1 1 1 1 1 3,4-Dimethylbenzoic acid 1 1 1 1 1 1 1 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167 1 5060 1 1 10860 1 1 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 1 1 8618 6487 1 1 1 3-Methyluridine 1 1 1 1 1 1 1 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B 6835 1 1 6650 1 1 1 456.3237@1.1108333 1 1 1 1 10950 1 12121 5(S),12(R)-DiHETE 1 1 1 5310 5494 1 1 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone 1 1 1 12626 20492 1 1 530.2071@1.1135 1 1 1 1 1 1 1 555.9643@1.4261667 1 1 1 1 1 1 1 5a-Dihydrotestosterone sulfate -1.031 1 1 1 1 1 1 1 5-Oxoavermectin ''1b'' aglycone 6576 1 1 1 6750 1 15757 6-(2-Chloroallylthio)purine 1 1 1 17680 1 1 10354 6-(2-Chloroallylthio)purine -5.412 1 1 1 1 77678 1 1 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate 8255 1 1 1 1 1 1 6-Thiouric acid 1 1 1 38184 1 1 70937 7-Dehydrologanin tetraacetate 16138 1 1 8029 1 1 1 8-Demethyllatifolin -2.4451668 1 1 1 1 1 11972 1 902.8544@5.701 1 1 1 7033 1 5412 1 92.9749@2.1833332 1 5736 7456 1 1 6179 1 958.9765@2.1738331 10278 1 8885 1 1 1 1 97.9311@2.4058332 1 1 1 1 1 1 7159 970.8443@5.67 5630 1 1 1 1 1 1 Acamprosate 1 1 1 1 46845 1 1 Acetylenedicarboxylate -5.7765 1 1 1 1 1 1 1 AK-toxin I 1 1 1 1 6270 1 10398 Angolensic Acid, Methyl Ester -1.4619999 1 9422 8194 1 1 1 1 Butopyronoxyl 1 1 1 13911 1 1 9235 C10 H4 O4 -2.3086667 1 1 40981 1 1 1 1 C11 H20 O8 1 1 1 1 20671 1 1 C13 H Cl2 N O4 1 1 1 1 1 1 1 C13 H N S3 1 1 1 1 51307 1 1 C13 H14 N4 O5 1 83212 1 1 1 1 1 C13 H35 N14 O3 1 1 1 1 5091 1 1 C14 H20 N2 1 1 1 1 1 1 1 C15 H N O5 -2.8666668 1 1 1 1 1 1 27262 C15 H N O7 S 1 1 1 63310 11842 1 1 C15 H4 N2 S3 1 1 1 1 28017 1 1 C16 H N O8 S -1.2164999 1 1 1 12423 1 1 1 C16 H5 N S2 1 1 1 1 1 1 20367 C17 H13 N8 O4 1 1 1 1 1 1 1 C17 H4 N O20 S2 8153 10308 1 1 1 1 1 C17 H5 Cl O3 S 1 1 1 1 1 1 8119 C19 H28 Cl2 N2 O9 S3 1 1 1 1 1 1 1 C20 H2 Cl N2 O2 S 1 5705 1 10018 1 1 1 C20 H29 Cl3 N6 O19 S 1 15350 1 1 1 1 1 C20 H7 N O4 1 5699 1 1 1 1 1 C21 H3 N2 O5 S 1 26478 1 1 1 1 1 C21 H33 N O6 S 1 1 1 1 11908 1 1 C22 H11 N6 S3 1 1 1 1 1 1 1 C22 H15 Cl2 N O4 1 1 1 1 1 1 1 C22 H3 N O4 S3 1 1 1 47524 14895 1 11123 C22 H6 Cl3 N8 O4 1 57440 1 1 1 1 1 C23 H9 N8 1 1 1 1 1 18934 1 C25 H35 N4 O6 S 1 1 14129 1 1 5786 1 C29 H25 N7 O13 S5 8743 7757 1 1 1 1 1 C29 H4 N6 O2 1 1 1 1 1 1 8334 C29 H40 Cl2 N9 1 1 1 1 1 1 16895 C29 N O6 S 1 10067 1 1 1 1 1 C3 H2 Cl O -2.3296669 1 1 30944 1 1 30797 1 C3 H8 O4 S 1 11426 1 1 1 1 1 C31 H29 Cl2 N O3 1 1 1 1 1 1 1 C31 H4 N3 S2 1 25327 1 1 1 1 1 C32 H21 Cl2 N4 O4 1 1 1 1 1 1 5924 C32 H24 Cl N3 O2 1 1 1 1 14235 1 1 C33 H69 Cl N O3 1 1 8906 23637 1 1 10640 C34 H67 N O6 S 1 1 1 1 1 7554 1 C34 H70 O20 1 1 1 1 1 1 1 C35 H35 N O S2 -1.8386668 1 1 1 1 9866 1 1 C35 H39 O S5 6306 1 1 1 10044 1 1 C36 H55 Cl3 N7 O3 S2 1 1 1 1 1 1 1 C38 H3 Cl2 N2 O S 1 1 1 1 1 1 1 C4 H6 N3 O S4 1 1 18248 17403 1 1 10568 C40 H27 N2 S2 5394 1 1 1 1 1 1 C41 H25 Cl N2 O3 1 1 1 1 1 1 6890 C41 H29 N2 S2 13418 1 1 1 1 1 8768 C47 H22 Cl N7 S 1 1 1 1 1 1 1 C5 H5 O6 S5 1 1 1 9339 6467 1 7392 C5 H7 Cl2 N O3 -2.2418334 1 1 1 13626 1 1 1 C54 H70 N4 S2 1 1 1 1 9975 1 1 C58 H8 Cl N9 O3 S 1 9667 1 9307 1 1 1 C6 H2 Cl O2 S5 7844 1 9896 1 1 1 1 C6 H4 Cl O S3 -1.1091667 1 1 1 1 1 1 1 C6 H5 Cl2 O10 1 1 1 1 1 1 1 C6 H9 Cl2 N S 25173 26982 1 1 1 1 1 C7 H3 N O6 S 1 6721 1 1 1 1 1 C8 H20 N6 O 1 1 1 1 17172 1 1 C8 H3 Cl N2 O2 1 1 1 1 1 1 5336 C8 H5 Cl2 N2 O S2 1 1 1 9309 6882 1 7678 C8 H6 N2 O S2 1 1 1 1 90287 1 1 Capsianoside I 1 1 1 1 1 1 6825 Carboxytolbutamide 1 1 20516 1 15942 1 1 Carumonam 1 6329 1 1 1 1 1 Chlorquinaldol 1 1 5907 10701 1 1 1 Desmethyldescarbamoylnovobiocin 1 1 1 1 1 1 6357 dicloxacillin 1 1 1 1 1 1 1 Dihydrocelastryl Diacetate 6853 1 1 1 1 1 1 Dihydromacarpine 1 1 1 1 8595 1 1 Equilin sulfate 1 1 1 1 10498 1 1 Erosone 1 1 1 1 1 1 1 Flurogestone acetate 9828 1 1 6496 1 1 1 Gemfibrozil, metabolite II 1 20512 1 1 1 1 1 Gln Glu Ile 1 1 1 1 13390 1 8320 Gln Phe Leu 1 1 1 1 1 1 39681 Gln Phe Leu -1.6831665 1 1 1 1 6324 1 1 Harderoporphyrinogen 1 1 1 1 42263 1 7172 Harderoporphyrinogen -1.4571667 1 1 1 1 1 1 30271 His Cys Gln 1 1 1 13567 22980 1 1 Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) 1 1 1 1 1 1 1 Idebenone Metabolite (QS-10) 1 1 1 1 1 1 1 Kni 102 1 1 1 1 61192 1 11316 LDS-751 1 1 1 1 1 1 1 Loroxanthin ester/ Loroxanthin dodecenoate 1 1 1 1 8640 1 1 Mecarbinzid -1.2121668 1 1 1 1 1 1 7713 Mequitazine -3.7196665 1 1 1 1 1 1 27719 Merphalan 1 1 1 14123 1 1 1 Mesoporphyrin IX 1 1 1 1 1 1 34076 Methyl acetate 1 1 1 1 438421 1 1 Myristic Acid ethyl ester 1 1 1 1 10874 6439 1 Nafenopin glucuronide 1 1 1 14444 1 1 1 N-D-Ribosylpurine -2.4475 58320 1 19013 53470 1 1 1 N-D-Ribosylpurine -2.9313333 1 28180 1 1 1 1 1 N-Methylanthranilic Acid 1 8701 1 1 1 1 110677 Olanzapine -3.5884998 1 12768 17858 1 1 1 1 omega-Carboxy-N-acetyl-LTE4 -1.1268333 35731 1 1 1 1 1 17588 PGD2-dihydroxypropanylamine -1.836 1 1 1 1 16888 1 1 Phenyl acetate -1.2441666 1 17617 1 1 5303 1 1 Phorate -2.203 1 1 16428 12729 1 1 1 PI(13:0/21:0) -1.8355001 1 1 1 1 5917 1 1 Pindone 1 7033 1 1 1 6601 1 Pro Trp Met 1 1 1 1 1 1 1 Pyrazosulfuron 1 1 1 16156 43459 1 1 Rescinnamine -2.9115 1 1 1 1 1 1 14520 Se-Adenosylselenohomocysteine 1 1 1 1 1 1 14207 sec-o-Glucosylhamaudol -1.5055002 1 1 1 1 1 1 1 Ser-Ser-OH -2.6598332 84122 1 1 1 1 1 1 S-Methyl-5-thio-D-ribose 1-phosphate 1 1 1 1 20963 1 1 Tolylfluanid 1 1 1 9722 11810 1 1 trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole 1 1 1 1 1 6940 10898 Tyr Tyr Trp -1.8371667 1 1 1 1 9507 1 1 Verrucarin A 5616 1 1 1 1 1 1 Zolazepam 1 5417 1 1 1 1 1 (10S)-Juvenile hormone III acid diol -1.3820001 1 1 1 1 1 1 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126 1 1 1 1 1 1 14081 (R)-2,3-Dihydroxypropane-1-sulfonate -2.2194 1 1 1 18002 136566 1 1 (R)-Lactate -2.9004 1 1 1 1 1 1 22746 ?-Glu-Cys 1 21091 1 1 1 1 1 1,2-Dihexanoyl-sn-glycerol 1 187469 1 1 1 7911 1 1011.844@5.7032 1 1 1 1 1 1 6583 1066.3179@5.705 1 1 1 1 1 1 1 1090.2483@1.0064 1 1 1 1 1 1 1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane 1 1 1 1 1 1 6490 115.996@7.2314005 1 1 1 1 23979 1 1 1233.8005@5.6981993 1 1 1 1 1 22587 11109 126.9538@2.2904 1 8161 1 1 1 1 1 1274.4486@5.6968 5354 1 1 1 1 1 1 1283.7968@5.6914 1 8635 8868 1 1 1 1 13,14-dihydro-15-keto Prostaglandin J2 1 8175 1 1 1 1 1 1302.1223@5.6942 1 1 6056 1 1 1 6194 1344.7728@5.6978 1 5383 1 1 1 1 7025 1345.5323@2.2272 5875 1 1 1 1 1 1 1347.5338@2.3352 6726 1 6437 5704 1 1 5516 1360.7631@5.6885996 1 1 7818 1 1 1 1 1374.5385@2.317 5050 1 1 1 1 7390 1 13Z-octadecenoic acid 1 1 11577 1 1 1 7711 1400.5417@2.3206 1 1 1 1 10041 7698 1 1401.5435@2.2759998 1 1 1 1 1 6518 1 1412.757@5.7002 1 1 1 1 1 1 1 1417.0372@2.2724 1 1 1 1 1 1 1 1423.0468@2.1992002 5295 1 1 1 1 1 1 1474.0726@5.6902 1 1 1 6564 5822 1 1 1483.4237@5.692 1 5993 1 1 1 1 7685 1596.3997@5.6902003 1 5080 1 1 1 1 1 1655.039@5.6951995 1 1 1 1 1 1 1 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104 1 1 1 1 1 1 1 198.8155@2.1 1 1 1 29843 1 1 1 1-Methylguanine 1 14849 12566 1 1 1 11335 2,4-Dichloro-3-oxoadipate -7.2812004 1 1 1 1 1 1 1 2',5'-Dichloro-2-biphenylol -0.9906 1 5198 1 1 1 1 1 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid 1 1 1 1 1 1 1 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726 1 1 1 1 1 1 8474 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol 6287 1 1 1 1 1 5929 295.8381@7.6472 1 1 1 1 1 1 1 2-Amino-2-deoxyisochorismate -5.6849995 1 7509 1 1 1 1 1 3?,5?-Tetrahydronorethindrone glucuronide 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid 1 1 1 1 14745 1 1 314.9509@1.5118 1 16085 1 1 1 1 1 356.1657@1.077 1 6785 1 1 7093 1 1 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 1 1 1 1 1 1 1 3-hydroxy-suberic acid 1 12143 1 1 1 1 1 3-oxo-nonanoic acid 1 6093 1 1 1 1 1 436.2896@1.2592 14492 1 1 1 1 1 1 4-Hydroxy-2-quinolone -2.4002001 1 1 13531 1 1 1 1 4-Hydroxyfurano[2'',3'':6,7]aurone -2.9708 1 1 1 1 1 1 1 4-Hydroxyfurano[2'',3'':6,7]aurone -3.3066 1 27157 1 1 1 1 1 4-Hydroxyphenyllactic acid 1 1 1 11392 1 1 1 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 1 9026 1 7782 1 1 1 5?-Cholestane-3?,6?,7?,25,26-pentol 6438 1 1 1 1 1 1 522.0902@1.0776 1 1 1 1 1 1 1 619.7578@5.773 1 1 1 1 1 1 1 656.1661@1.0322001 1 1 1 1 1 1 1 692.2482@1.4543998 1 1 1 1 1 1 7829 6-Methylmercaptopurine -3.3528 1 1 1 21159 1 1 1 6-Sialyl-N-acetyllactosamine 1 1 1 1 1 1 6215 71.9534@2.2518 1 1 10454 1 1 1 1 7-Oxoheptanoic acid 1 1 33471 1 1 1 1 80.9646@5.4126 1 1 1 1 118983 1 1 8-Hydroxyprochlorperazine glucuronide 1 1 1 1 10014 1 6968 Acamprosate -5.9867997 1 1 1 1 1 1 35210 Acetic acid -2.8195999 1 1 1 1 1 1 32316 Acetylcorynoline 1 1 1 1 1 1 1 Anibine 1 1 1 7159 5833 1 1 APC 1 1 1 1 9671 1 6736 Argyrolobine 1 1 1 1 1 1 8563 Asp Cys 1 1 1 27007 1 1 1 Astaxanthin glucoside 1 1 1 17712 1 1 27681 Bryostatin 1 10712 1 1 1 1 1 1 C10 H12 O4 S3 1 1 1 1 1 1 1 C10 H20 O S4 -2.7991998 1 1 1 6916 1 1 11348 C10 H9 Cl N2 O S 1 1 1 1 1 1 1 C11 H Cl3 N4 O8 S4 1 1 1 1 1 1 1 C11 H Cl3 O7 S 1 1 1 1 1 11832 1 C12 H12 Cl N 1 1 1 1 1 1 5561 C13 H21 N5 O12 S 1 1 1 1 1 1 8566 C13 H8 N7 1 1 1 1 1 1 1 C14 H2 N4 O3 S 1 1 1 1 1 1 11333 C14 H28 N3 O13 1 1 1 1 1 1 1 C15 H Cl N O9 S5 1 1 7927 1 1 1 1 C15 H N O5 1 1 1 1 1 1 32132 C15 H22 N5 O4 1 1 1 1 23594 1 10636 C15 H4 N O2 S3 1 1 1 1 6512 1 1 C15 H4 N4 O5 S2 1 1 1 1 1 1 18146 C16 H N2 O4 S 1 36105 1 1 1 1 13556 C16 H11 N11 O6 1 1 1 1 1 8964 1 C16 H3 N O3 S3 1 14401 1 28547 1 1 1 C16 H3 N S2 1 1 1 1 28473 1 1 C16-OH Sulfatide 1 1 1 7750 1 1 11625 C17 H2 Cl S2 1 1 1 1 1 1 27911 C17 H32 N5 S 1 1 6242 1 1 1 1 C17 H35 N O15 S 1 1 1 1 8633 1 1 C19 H N2 O4 1 1 1 1 1 1 1 C19 H17 Cl3 N O8 1 1 1 1 1 1 1 C19 H18 N O11 1 1 26559 1 1 1 1 C19 H5 N5 O2 S2 1 1 1 1 1 1 1 C20 H4 N O22 S2 1 1 5965 1 1 1 1 C21 H20 N4 O5 S2 1 1 1 1 1 1 1 C22 H10 N O6 1 1 1 11424 51026 1 1 C22 H19 Cl N2 O3 1 1 1 1 1 1 10293 C23 H31 N8 O2 S 1 1 1 1 1 1 1 C25 H11 N2 S 1 1 1 1 1 1 1 C25 H55 Cl N4 O4 S3 1 1 1 1 1 1 26050 C25 H57 N8 O3 S5 1 1 1 1 11068 1 15295 C27 H4 N2 O5 1 1 1 1 1 1 1 C28 H14 N2 O 1 1 1 1 1 1 12451 C28 H36 N3 S3 1 1 1 1 1 1 5260 C3 Cl3 N S 1 1 1 1 1 1 1 C3 H4 Cl N3 1 1 1 1 1 1 1 C30 H52 N3 O11 S2 1 1 1 1 1 1 11741 C32 H10 Cl2 N4 O3 1 1 1 1 1 1 1 C32 H46 N3 O9 1 1 1 1 42362 1 8517 C32 H9 N O2 S 1 1 1 1 1 1 1 C33 H72 N9 O3 S 1 1 1 1 1 1 1 C34 H48 N O11 S 1 1 13897 1 1 1 1 C34 H70 N9 O5 S2 1 1 1 1 1 1 1 C35 H33 N O S2 1 1 1 1 7482 1 1 C37 H N2 O27 S 1 1 1 1 1 1 1 C37 H80 Cl N4 O 1 1 1 1 1 1 1 C40 H83 N O4 1 1 1 1 1 1 1 C41 H63 N24 O6 8901 1 1 1 1 1 1 C42 H21 N3 O 5639 1 1 1 1 1 1 C42 H25 N24 O S2 1 1 1 1 1 1 1 C42 H45 N4 S4 1 1 1 1 7540 1 6664 C44 H14 N14 O5 S4 1 1 1 1 1 1 1 C46 H64 N4 O S3 -1.059 6705 1 1 7064 1 1 1 C48 H85 N4 O13 S2 75725 1 1 42991 1 1 24716 C56 H68 N7 O3 S3 -1.1094 9664 1 1 1 1 1 1 C6 H2 O S 1 1 1 1 1 1 1 C6 H5 N3 S3 1 1 6831 1 1 6530 1 C6 H9 N4 O4 1 1 1 16355 1 1 1 C7 H16 O2 S3 1 1 7481 1 1 1 1 C8 H22 Cl2 N8 O2 1 1 1 1 1 1 1 C8 H3 Cl N O2 1 1 1 17535 1 1 1 C9 H12 N3 O2 S2 1 1 1 1 78775 1 1 C9 H2 O2 S2 1 1 1 1 1 1 1 Camoensine 1 1 1 1 1 1 16563 CAY10408 5596 1 1 1 1 1 20716 CAY10625 1 1 1 9716 9066 1 1 celecoxib carboxylic 1 1 1 1 1 6638 1 Cinnamodial 1 1 1 1 1 40604 1 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene 12417 1 1 1 8344 1 1 Clonidine Metabolite VI 1 25830 1 1 1 1 1 Clozapine 1 1 1 1 1 1 1 Cyclopentanone 1 1 1 1 1 1 1 deslanoside 27369 1 1 1 1 1 1 Desmethyl fluvoxamine 1 1 1 1 1 1 13950 Dextrorphan sulfate -0.91760004 1 1 11581 1 1 1 1 Diallyl Trisulfide -1.4774001 1 14830 1 1 1 1 1 Dihydrocelastrol 1 1 1 1 1 1 1 Dihydrojasmonic Acid, Methyl Ester 1 1 1 1 1 1 1 Dimethoxane -1.382 15679 1 1 1 1 1 1 Dinoflagellate luciferin -2.4478002 1 1 1 1 1 1 124971 Diterpenoid EF-D 1 1 1 1 1 1 1 Endothal -3.2610002 1 24536 1 1 1 1 1 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212 1 1 1 1 1 1 12292 Euxanthone 1 1 1 1 1 15211 19085 Fosinoprilat 5101 1 1 1 1 1 1 Gabaculine 1 1 1 1 1 1 36059 Gingerdione 1 1 1 1 1 1 11305 Gliotoxin 1 1 8180 1 9840 1 9435 Gln Glu Ile -5.707 1 1 1 1 1 1 1 Grayanotoxin I 9199 1 1 1 1 1 1 G��83 1 1 1 1 1 1 1 Heteroflavanone A 1 1 1 1 1 1 1 His Glu Asp 1 1 1 1 1 1 1 Homatropine 7946 1 1 1 18712 1 1 Huperzine B 1 1 13984 1 1 1 1 Jamaicamide C 1 1 1 1 1 1 1 Leupeptin -1.479 1 1 7482 1 1 1 1 lithocholic acid sulfate -1.3424 1 1 1 1 1 1 1 L-Mimosine 1 1 1 1 1 6882 1 Maculosine 1 5190 1 1 1 6269 1 Met-Gly-OH 1 1 1 13821 1 1 1 Methenolone 1 1 1 6445 14735 1 1 N,6-O-Disulfo-D-glucosamine 1 1 1 1 6763 1 13135 N-Acetyl-L-glutamic acid 1 1 1 1 6496 1 1 Nalbuphine-6-glucuronide 1 1 1 1 1 1 1 N-D-Ribosylpurine -2.6238 68975 7576 1 11545 1 1 1 PE(16:0/0:0) 1 1 1 1 7580 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 8670 1 5356 Pelargonyl acetic acid 1 1 1 6876 5506 1 1 PG(O-16:0/20:2(11Z,14Z)) 1 1 1 1 5091 1 1 Phosphoribosylamine -1.6001999 1 5859 7277 1 1 1 1 Prasterone sulfate 1 1 1 1 1 1 1 Proscillaridin A 13930 1 1 1 1 1 33825 Pyrazinamide 1 1 1 1 1 1 1 Quetiapine -1.9518 1 1 1 1 1 1 14954 Red chlorophyll catabolite 1 1 1 1 5672 1 6791 Repin 1 1 1 1 1 1 1 Rescinnamine 1 1 1 1 1 1 1 Rosavin 1 1 1 8614 1 1 6948 Sciadopitysin 1 1 1 5369 1 1 1 Scutellarein 4'-methyl ether 1 1 1 1 1 1 11254 Ser-Ser-OH -2.9201999 1 1 1 27720 1 1 16350 stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside 1 1 1 1 1 1 1 Sulfacetamide -2.921 1 1 1 1 1 1 21363 Taurodeoxycholic acid -3.3646 1 1 1 1 6844 1 1 Thiodiacetic acid sulfoxide -1.7444 1 1 1 1 42320 1 6514 Tridesacetoxykhivorin 1 1 1 1 1 7146 1 Tris(butoxyethyl)phosphate 1 1 1 1 1 1 5140 Val-Phe-OH 1 1 1 1 1 1 1 (-)-Spongiane-15,16-diol 1 1 1 1 1 1 1 (+)-Syringaresinol 1 1 1 1 13718 1 1 (10S)-Juvenile hormone III acid diol -1.21525 1 1 1 6924 1 1 1 (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene 1 1 1 1 13145 1 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875 1 1 1 1 26555 1 1 (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid 1 1 1 1 1 1 8236 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine 1 1 13897 1 1 1 1 ?methasone valerate 1 1 1 1 1 1 1 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 1 1 1 8638 1 1 1 1,2?-Epoxydeacetoxydihydrogedunin 1 1 1 1 1 1 1 1021.5966@5.771 1 1 1 1 1 1 1 1039.0283@1.839 1 1 1 1 12925 1 1 1039.4222@1.1405 1 1 1 1 1 1 1 1106.8167@5.67 1 1 5729 1 1 6354 1 1115.8062@5.7095 1 1 1 1 1 1 1 1133.8042@5.672 1 1 1 1 1 17761 1 1189.5149@5.7732496 1 1 1 1 1 1 8772 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. 11352 1 1 1 1 1 6275 1202.2915@5.69275 8255 1 1 1 1 1 1 1211.1401@5.69425 1 1 1 1 1 1 1 1269.7775@5.67325 1 1 18806 1 1 1 1 1279.1249@5.6934996 1 6351 1 1 1 1 1 1310.7805@5.7055 1 1 1 1 1 1 1 1345.5367@2.316 1 1 1 1 1 1 1 1346.0394@2.3595 1 1 1 1 1 8564 1 1373.5392@2.34475 1 1 1 1 1 1 1 1375.039@2.3530002 1 1 1 1 1 1 1 1385.8018@2.27725 1 1 1 1 1 7803 1 1386.2872@2.26025 1 1 1 1 1 1 6963 1392.4369@5.696 1 1 6812 1 1 1 1 1397.5455@2.25675 1 1 1 1 5047 1 1 1399.0442@2.20675 1 1 1 1 1 5879 1 13-Hydroxypergolide glucuronide 1 1 1 1 1 1 1 1400.0398@2.28725 1 1 1 1 1 1 1 1400.0403@2.1690001 1 1 5465 1 1 1 1 1415.7992@2.3552501 7293 1 1 1 1 1 1 1416.7465@1.1140001 1 1 1 1 1 1 1 1426.2843@2.26475 1 1 1 1 1 1 5798 1446.7518@5.68725 1 1 1 1 1 5207 1 1461.8042@1.0695 1 1 1 1 1 1 1 1501.4117@5.6920004 1 1 1 1 1 1 1 1551.4108@5.688 1 5592 1 1 1 1 5655 1574.0706@5.68875 1 1 5621 1 1 6336 1 1575.7211@5.6914997 1 1 1 1 1 1 1 15-HETE-G 8537 1 1 1 1 1 1 161.8496@2.222 22159 1 13547 1 1 1 1 1681.6989@5.695 1 6563 1 1 5223 8143 1 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate 1 1 1 1 1 1 1 17-phenoxy trinor PGF2? ethyl amide -1.3197501 1 1 1 12974 1 1 1 1-Methyluric acid 1 1 1 1 1 1 1 2,3,6-Trichlorobiphenyl 1 1 1 1 1 1 1 2,3-dinor Thromboxane B1 -1.235 40322 1 1 1 1 1 1 205.9403@0.91674995 1 1 1 7265 1 1 9749 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol 1 1 1 1 1 1 1 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol 8618 1 1 8177 1 1 1 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol 1 1 1 1 1 1 1 260.9703@1.406 1 1 16452 1 1 1 1 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine 1 12699 1 1 1 1 7855 2-Dehydro-3-deoxy-L-rhamnonate 1 1 1 1 1 1 8117 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone 1 47968 1 1 1 1 1 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate 1 1 1 1 1 1 1 2-Hydroxymethylclavam 1 15743 1 1 1 1 1 2-methyl-undecanoic acid 1 1 1 1 1 1 1 2-Oxopropyl-CoM 1 1 33687 1 1 1 1 3,3'-Dimethylbenzidine 1 1 1 1 7865 1 23406 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid 1 1 1 1 1 1 5515 3?-Acetoxydeoxodihydrogedunin 1 1 1 1 1 1 1 321.9799@2.2832499 1 1 1 1 1 1 1 384.1502@2.45175 1 1 7772 13282 1 1 1 3-hydroxy-tetradecanedioic acid 1 1 1 1 1 1 1 3-methyl-adipic acid -1.3815 1 1 1 1 1 1 1 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol 30441 1 1 1 1 1 1 401.1021@4.06275 1 1 1 1 1 1 1 430.0365@1.103 1 1 1 1 1 1 1 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one 1 1 1 1 1 1 8549 4-Oxo-1-(3-pyridyl)-1-butanone -2.4285 1 1 1 1 1 1 1 4-Phospho-N-pantothenoylcysteine 1 1 1 1 1 1 1 5,7,2',5'-Tetramethoxyflavanone 1 1 23574 1 1 1 1 5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide 1 1 1 1 1 1 1 5?-Cholestane-3?,7?,12?,24,26,27-hexol 1 1 6468 1 1 1 1 531.2047@1.21425 1 1 1 1 1 1 1 582.1791@1.11 1 1 1 1 1 1 1 582.9484@1.4287499 1 1 1 1 1 1 1 5a-Dihydrotestosterone sulfate -0.98774993 1 1 1 1 1 1 23988 5b-Pregnanediol 1 1 1 1 1 1 1 5-Hydroxyindol-2-carboxylic acid 1 1 8737 1 1 1 1 5-Trifluoromethyl-2,4-disulfamoylaniline 1 1 1 1 1 1 5265 614.2034@1.342 1 1 1 1 1 1 1 621.8531@5.75675 1 1 1 7022 1 5930 1 672.213@1.13775 1 1 1 1 1 1 1 6-Methylmercaptopurine 1 1 1 71319 1 1 1 6-Thioguanosine monophosphate 1 1 1 1 1 1 12232 6-Thiouric acid -2.2332501 1 1 1 1 1 24491 1 7-Chloroethyltheophylline -2.9164999 16214 1 1 22038 1 1 1 868.863@5.7067504 1 1 1 1 1 1 1 8Z-undecenoic acid 1 1 1 1 1 1 1 9,10-Epoxy-18-hydroxystearate 1 1 1 1 1 7171 1 90.9769@2.36225 1 1 1 1 1 1 1 912.1449@1.0207499 1 1 1 1 1 1 1 914.1421@1.02125 1 1 1 1 1 1 1 953.6111@5.7737494 1 1 1 1 1 1 8209 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione 1 1 1 1 1 1 1 Aknadicine 1 1 1 1 1 1 1 Arabinosylhypoxanthine -1.1125001 1 1 1 1 1 1 1 Arene oxide 1 5477 1 1 1 1 1 Arg Glu Gly 1 7296 1 1 1 1 1 Arg Met Lys 1 1 1 1 1 1 1 Asp Thr Phe 8190 1 1 1 1 1 33482 Avermectin B1b aglycone 1 1 1 1 1 1 1 Baptifoline -2.939 6225 1 1 1 1 1 16259 BAY-60-7550 -1.42225 1 1 1 1 1 1 1 Benzylsuccinate 1 1 1 1 39537 1 1 Bestatin -2.7367501 1 1 1 1 1 1 13182 b-Glucose -2.9282498 1 1 7026 60993 1 1 1 bis(7)-Tacrine 1 1 1 1 1 1 1 Bruceantin 1 1 1 1 1 1 1 C10 H N3 S 1 1 1 6759 1 1 1 C10 H16 Cl3 N3 1 1 1 1 1 1 5052 C10 H3 N4 O6 S 1 1 17823 1 1 1 1 C11 H13 Cl2 N5 O2 S4 1 6519 1 1 1 1 1 C11 H15 N5 O4 S 1 1 1 1 1 1 1 C11 H7 Cl N8 O7 1 1 1 1 1 1 1 C12 H2 N O5 S 1 1 1 1 1 1 8291 C12 H3 O12 1 1 1 1 1 1 1 C12 H4 N O2 1 1 1 1 1 1 1 C13 H O5 S2 -1.0582501 1 1 1 1 7162 1 7695 C13 H20 N7 O 1 19128 1 1 1 1 1 C13 H20 N7 O -2.1187499 1 13722 1 1 1 1 10103 C13 H29 Cl N O3 1 5184 8205 1 1 1 1 C14 H N2 S2 1 1 1 15268 1 1 1 C14 H2 N O S3 1 1 1 38589 1 1 1 C14 H20 N2 O6 1 1 1 1 1 1 1 C14 H22 N7 O7 1 1 1 1 57357 1 1 C14 H31 Cl N3 O6 S2 1 1 1 1 1 1 1 C14 H7 Cl N8 S 1 1 1 1 1 1 1 C15 H20 N2 O3 1 1 1 1 1 1 13156 C15 H23 Cl3 N5 O3 S5 1 1 1 1 1 1 1 C15 H40 Cl2 N10 O S4 1 1 1 1 1 1 7952 C15 H6 Cl2 N2 O4 S 1 1 8900 20503 1 1 1 C16 H N O7 S 1 1 1 16481 9678 1 1 C16 H4 N O4 S 1 1 1 1 1 1 10601 C17 H2 N2 O15 S2 1 1 1 1 1 1 1 C17 H24 N2 O3 1 1 20743 1 1 1 1 C17 H5 N O3 S3 -2.82325 1 1 1 1 1 1 10863 C17 H7 Cl2 N5 O3 S5 1 1 1 1 1 1 1 C18 H2 O13 S5 14966 1 1 1 1 1 1 C18 H20 N7 1 1 1 1 1 1 1 C18 H24 N14 O4 1 1 1 1 1 1 1 C18 H36 N13 S 10162 1 1 1 1 1 1 C19 H13 Cl3 N S 1 1 1 1 1 1 1 C19 H15 Cl N5 O S2 1 1 1 1 1 1 1 C19 H3 Cl N3 O 1 1 1 1 1 1 10453 C19 H3 N5 O6 1 1 1 1 1 1 1 C21 H12 N8 O6 1 1 1 1 1 1 13459 C21 H28 N4 O2 S 1 1 1 1 1 1 1 C21 H9 N3 O S2 1 1 1 1 1 1 1 C22 H10 1 1 1 1 1 1 1 C22 H6 N6 1 1 1 17861 1 1 1 C22 H6 O27 1 1 1 1 1 1 1 C23 H14 N2 O8 1 1 1 1 1 1 1 C23 H24 Cl3 N8 O8 S 1 19312 1 1 1 1 1 C24 H2 N3 O15 S 1 1 1 1 1 1 1 C24 H34 N7 O2 1 1 1 1 18583 1 1 C24 O 1 1 1 1 46318 1 1 C26 H16 Cl2 N2 O S 1 1 1 1 1 1 1 C26 H40 O8 1 1 1 1 1 1 1 C26 H40 O8 -3.259 1 1 1 1 1 1 1 C27 H19 N18 O2 1 1 1 1 1 1 1 C27 H30 N2 1 1 1 1 1 1 1 C27 H38 N4 O7 1 1 1 1 5900 1 1 C28 H26 N7 O2 1 1 1 7306 1 1 1 C28 H27 N8 O4 1 1 1 1 1 1 1 C28 H32 N21 O2 1 1 1 1 1 1 11056 C28 H44 N3 O 1 1 1 1 1 1 1 C29 H22 Cl N4 O29 S 1 1 1 27331 1 1 1 C3 H14 N5 O3 1 1 1 1 1 1 1 C3 H8 N O S2 1 8609 1 1 1 1 1 C30 H46 N21 O4 6014 1 1 1 1 1 1 C30 H61 Cl3 N16 O12 1 1 1 1 1 1 1 C31 H20 N2 O10 S 1 16481 1 1 1 1 1 C31 H37 N2 S 1 1 1 1 1 1 1 C32 H21 N14 O 1 1 1 1 1 1 1 C33 H21 N3 O3 1 1 1 1 9285 1 1 C33 H30 N17 O 1 1 1 1 1 1 1 C35 H26 Cl N2 1 1 1 1 1 1 9381 C35 H35 N2 O4 1 1 9560 1 1 1 1 C36 H39 Cl2 N4 O S3 1 1 1 1 1 1 27942 C38 H27 N O10 1 1 1 1 1 1 1 C38 H43 N4 O S3 1 1 1 1 1 1 1 C39 H66 O10 1 1 1 1 1 1 1 C4 H4 N3 O S3 1 6532 8126 1 1 1 1 C4 H7 Cl N2 O6 S2 1 1 1 1 1 1 1 C40 H58 N O16 S 1 1 1 1 1 1 1 C40 H6 Cl2 N6 O13 S3 1 5464 1 1 1 1 1 C41 H68 O8 S -1.8364999 1 1 1 1 1 1 1 C42 H23 N6 O3 8030 1 1 1 1 1 1 C42 H27 N4 O12 S2 1 23868 1 1 1 1 1 C49 H40 N4 S2 1 1 1 1 1 1 16559 C49 H98 Cl N4 O7 7806 1 1 1 1 1 1 C5 H3 N3 S3 1 1 1 1 245049 1 1 C5 H6 Cl O4 -2.2680001 1 1 1 1 1 1 10550 C5 H8 N O5 6306 1 1 1 1 1 1 C50 H48 N2 O2 35929 1 1 1 1 1 1 C50 H54 Cl N4 O8 1 1 1 1 1 1 7222 C54 H55 N15 O S2 8533 1 1 1 1 1 1 C56 H54 N14 O2 1 18962 1 1 1 1 1 C57 H68 Cl N9 O2 6885 1 1 1 1 1 1 C6 H O4 S -2.8622499 1 1 1 1 1 1 1 C6 H10 Cl2 N4 O3 S 1 1 1 1 13148 1 1 C7 H14 N3 O5 S2 1 1 1 1 1 1 22810 C7 H2 N3 O3 S 1 1 14850 1 1 1 1 C7 H6 Cl2 N4 S2 1 1 1 1 1 1 1 C8 H13 N7 S 1 1 5590 1 1 1 1 C8 H2 Cl N O3 S4 1 1 1 6952 1 1 6089 C8 H4 N2 O5 S 12875 1 1 1 1 1 1 C8 H4 N2 O5 S -7.5942497 1 1 1 1 1 1 1 C8 H5 N O3 1 1 50369 1 1 1 1 C9 H12 O3 S 1 1 1 1 1 59819 1 Candletoxin A 1 1 1 1 1 1 1 Carbidopa 1 1 11784 1 1 1 1 Cefacetrile -1.6444999 1 14080 1 1 1 1 1 Cephalothin 1 40958 1 1 1 1 35221 Chaksine -1.4250001 1 1 1 8060 1 5315 1 Chenodeoxycholic acid 3-sulfate -1.041 1 1 1 1 151253 1 1 Chlorfenvinphos -1.507 1 13919 1 1 1 1 11677 Chlorotoluron 1 1 1 1 1 1 1 cholesteryl beta-D-glucoside 1 1 1 1 1 1 8138 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498 1 1 1 1 1 1 27172 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene 1 1 8157 1 1 1 1 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol 96254 1 1 1 1 24046 1 Collettiside I 1 1 1 1 1 1 12038 Cys Ser Ser 1 15590 1 1 1 1 1 Cys Tyr 1 1 1 1 33347 1 1 D-Apiitol 1 9492 1 1 1 1 1 Dihydrogedunin 1 1 1 1 1 1 1 Di-n-pentyl phthalate 1 1 1 1 1 1 16413 Echitovenine 1 1 1 1 9861 1 1 Elatin(flavonoid) -1.09075 5884 1 1 1 1 1 8267 Endothal -2.9179997 1 1 1 1 1 1 9271 ent-6beta-Hydroxybuphanisine 1 1 1 1 5589 1 1 ent-8-epi-15-D2c-IsoP 1 1 1 1 1 1 1 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate 1 1 1 1 1 1 16521 Erioflorin methacrylate 1 1 1 1 1 1 1 Ethionine 1 1 1 1 1 1 1 Ethionine -2.1085 1 1 1 1 20513 1 1 Flunarizine 1 1 1 1 1 1 1 Fluotrimazole 1 1 1 1 1 1 1 Glucosisymbrin 1 1 1 1 1 1 1 Gnididin 1 1 1 1 1 1 5868 Gnididin -2.9125001 1 1 1 1 1 1 8379 Granisetron metabolite 4 glucuronide 1 1 1 1 1 1 12416 HC Yellow No. 4 -1.11225 1 12160 1 1 1 1 1 His Lys Met 30365 1 1 1 1 1 1 Homocystine 1 1 1 11058 1 1 1 Ile Pro Gln 1 1 1 1 1 1 8548 Inabenfide 1 1 1 1 1 18970 1 Inumakilactone A glycoside -1.053 45133 1 1 1 1 1 16205 Isoferulic acid 1 1 1 1 1 1 1 Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo 1 1 27049 16397 1 1 1 L-365260 -0.98875004 1 1 1 1 1 1 1 Limonoate 1 1 1 1 1 1 1 Lisuride 1 1 1 1 1 1 1 Lys His Thr 1 1 1 75621 1 1 1 Met His Met 1 1 1 1 1 1 1 Methitural 1 1 1 29085 35757 1 1 Methyl Parathione 1 1 1 1 1 1 1 MGDG(18:1(9Z)/18:1(9Z)) 1 1 1 1 1 1 1 MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp 1 1 1 1 1 1 12495 Multifidol 1 1 1 1 15562 1 48253 Nebramycin factor 5' 1 1 1 1 1 1 1 N-isovalerylglycine 1 19936 1 1 1 1 1 Nithiazide 1 28335 1 1 1 1 1 Nitroprusside 1 5219 9721 1 1 1 1 N-ornithinyl-35-aminobacteriohopane-32,33,34-triol 5189 1 9384 1 1 1 1 O-Acetylhomoserine 1 1 47059 8897 1 1 1 PG(P-20:0/14:0) 1 1 1 1 1 1 1 PGG2 1 1 1 1 11742 1 1 Phenyl glucuronide 1 1 1 1 1 1 1 Phosphatidyl glycerol 1 1 1 1 1 1 1 Phoxim -1.0652499 1 1 1 1 1 1 1 P-Hydroxydesmethylgliquidone 1 1 1 1 1 1 1 PI(20:4(5Z,8Z,11Z,14Z)/0:0) 1 1 1 1 1 1 1 p-Phenetidine -2.2392502 1 1 1 1 1 1 1 Pro Pro Arg 38893 1 1 1 1 1 9637 Propiconazole 1 1 1 1 1 1 1 Rhipocephalin 1 1 1 1 1 1 16523 Sericetin Diacetate 1 1 1 1 1 1 1 Ser-Ser-OH 1 1 1 1 1 1 1 Succinic anhydride -1.8392501 1 1 1 1 94928 1 1 Sulfoglycolithocholate 1 1 1 1 1 1 1 Tagitinin F 1 1 1 26548 1 1 1 Taurodeoxycholic acid 1 1 1 1 15823 1 1 Tauropine 1 1 1 1 14884 1 1 Tauroursocholic acid 1 1 1 1 1 1 1 Tauroursocholic acid -4.342 1 1 1 1 1 1 1 Tetradecyl sulfate -0.85424995 1 1 1 1 1 14489 1 Thiarubrine B 1 1 1 1 1 1 1 Thiodiacetic acid -1.6822501 1 1 1 1 1 1 27785 Thiodiacetic acid sulfoxide -2.36225 1 1 1 1 1 17622 1 trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane 1 1 1 1 1 1 1 Trichlormethine 1 15981 1 1 1 1 1 Triterpenoid -0.9165 1 1 1 1 1 1 1 Tutin 1 1 1 1 1 1 38794 Westiellamide 1 1 1 1 6724 1 10700 (-)-Fusicoplagin A 9965 1 1 1 1 1 1 (+)-Eudesmin -1.0606667 1 1 1 1 1 1 6282 (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) 1 1 1 1 1 1 6689 (3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333 5231 1 1 1 1 1 1 1(3)-glyceryl-PGH2 1 1 1 1 1 1 1 1,3,5-Trimethoxybenzene -1.856 141227 1 1 1 1 1 1 1,3-Benzenedisulfonamide 5184 1 1 6014 1 1 1 1002.399@7.0559998 1 1 1 1 1 1 1 1002.3992@7.118 1 1 1 1 1 1 1 1039.4209@1.0786667 1 1 1 1 1 1 1 1073.6075@5.7706666 1 1 1 1 1 1 5192 1079.8301@5.7029996 1 1 5220 1 1 1 1 1118.2659@1.0073333 1 1 1 1 1 1 1 1134.3063@5.6949997 1 1 1 1 1 1 1 1138.4731@5.692333 1 1 1 6455 1 1 1 1183.7979@5.708 1 6545 1 1 1 1 1 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one 1 1 1 1 1 6484 1 11-beta-hydroxyandrosterone-3-glucuronide 1 1 1 1 1 1 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334 1 1 1 1 1 1 1 1228.7565@1.0006666 1 1 6908 1 1 1 1 124.957@2.2376666 1 1 1 1 1 1 1 1256.7988@5.690666 1 1 1 1 1 1 1 1318.0399@2.3173332 1 1 1 1 1 1 1 1330.2405@2.3193333 1 5283 1 1 1 1 1 1342.435@5.6906667 1 1 1 1 1 1 1 1371.7585@5.7106667 1 1 1 1 1 1 1 1398.545@2.3500001 1 1 1 1 1 1 1 1410.7568@5.6856666 1 1 1 1 1 1 1 1411.7916@2.2353332 1 5078 1 11525 1 1 1 1416.0442@2.2700002 1 1 1 1 1 1 1 1424.5555@2.327 1 1 1 1 1 6458 1 1425.0491@2.364 1 10800 1 1 1 1 17856 1425.544@2.3593333 1 1 1 1 1 1 1 1428.0403@2.357 1 7263 1 1 1 1 1 1451.4149@5.6893334 1 1 1 1 1 5865 1 1478.7465@5.697 1 1 1 1 1 1 1 1524.0706@5.692 1 6100 1 5306 1 1 1 154.8759@2.448 1 1 1 1 1 1 1 1546.732@5.6913333 1 1 1 1 1 1 1 157.8968@7.6766667 6437 1 7269 5637 1 1 1 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester 1 1 1 1 1 1 1 1610.0472@5.693667 1 1 1 1 1 1 5724 168.9595@2.9203331 1 1 1 1 1 1 11204 1682.3773@5.691666 1 1 5329 1 1 1 5275 196.8184@2.103 1 1 1 75188 1 1 1 198.8152@3.0553334 1 1 1 1 1 1 1 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1 1 9524 1 1 1 1 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside 9685 1 1 1 1 1 1 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate 1 1 1 1 1 1 1 2',3',5'-triacetyl-5-Azacytidine -3.4276667 17785 1 1 1 1 1 1 2',3',5'-triacetyl-5-Azacytidine -3.618333 1 1 1 7961 1 1 5185 2,4-Dinitrophenylhydrazine 1 1 1 1 1 1 1 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667 1 1 1 1 1 1 1 220.8528@2.372 1 1 1 1 1 1 1 23-nor-22-oxo-chol-5-en-3beta-ol 1 1 1 1 6305 1 1 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol 1 1 1 1 1 1 1 242.0368@2.868333 1 1 1 1 1 1 1 256.8297@2.1013334 1 1 1 61634 1 1 1 258.8267@2.138 1 1 1 1 1 60285 1 265.9188@1.1063333 1 8175 1 21416 1 1 1 266.9191@0.91733336 1 1 1 1 1 1 5268 268.8577@1.025 1 1 1 1 1 6904 1 273.8907@5.412 1 1 1 1 35476 1 1 280.9431@1.4926666 1 1 1 1 1 1 1 2-C-Methyl-D-erythritol 4-phosphate -2.8216667 1 1 1 1 1 1 1 3,4',5-Trihydroxystilbene 22374 1 1 1 1 1 1 3',4'-dihydroxyflurbiprofen 9235 1 19369 1 1 1 1 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1 366.9423@1.7653333 1 1 1 1 7327 1 1 377.0505@1.107 1 1 5620 5747 1 1 1 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide 1 1 1 1 1 1 1 3-Amino-4-hydroxybenzoic acid 1 1 1 1 1 1 1 3b,16a-Dihydroxyandrostenone sulfate -1.0186667 1 1 1 1 1 1 1 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 1 1 1 1 1 1 1 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667 1 1 1 1 1 1 1 3-Isopropylcatechol -1.632 75401 1 1 1 1 6905 1 3-Mercapto-2-mercaptomethylpropanoate 1 1 1 1 1 1 1 3-methyl-tetradecanedioic acid 1 1 1 1 1 12017 1 426.2025@0.9083333 1 1 1 1 1 1 1 463.9859@2.2180002 1 1 1 1 9736 1 1 491.2876@1.4826666 1 1 1 1 1 1 1 495.859@7.2673335 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone -1.1643333 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone -1.4356667 1 1 1 1 1 1 1 4-keto palmitic acid 1 1 1 1 1 1 1 4-Methyl-3-oxoadipate 1 19608 1 1 1 1 1 4-Pentenoic acid, 3-oxo- 1 1 1 1 1 1 1 4-Pentenoic acid, 3-oxo- -2.8733332 1 1 1 1 1 1 1 4-Pentenoic acid, 3-oxo- -5.7076664 1 1 1 1 1 1 1 5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.2383335 1 1 41362 1 1 1 30316 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.502 1 1 1 1 1 1 1 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone 1 1 1 1 1 1 6197 508.064@2.7866666 1 1 1 1 1 1 15146 548.2964@1.8386666 1 1 1 1 1 1 1 566.0245@1.1066666 1 1 1 1 1 1 1 580.9535@1.4253334 1 9323 1 1 1 1 1 590.9074@5.6896667 1 1 1 1 1 1 1 5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667 1 1 1 1 1 1 1 5-Hydroxyisourate 1 1 1 1 1 1 9554 6?-Methylprednisolone Acetate -1.0103333 1 1 1 1 1 1 1 617.2055@1.8373333 1 1 1 1 1 1 1 650.1075@1.0623333 1 1 1 1 1 1 1 654.1998@1.0696667 6237 1 1 1 1 1 1 657.5406@1.0833334 1 13939 1 1 5262 1 1 677.1066@1.1313334 1 1 1 1 1 1 1 6-Thioguanosine monophosphate -2.9136667 1 1 1 1 1 1 15361 6-Thioxanthine 1 1 1 1 1 1 1 726.1171@1.0586667 1 1 1 1 1 1 1 726.8826@5.6809998 8748 1 1 1 8689 1 1 7-Hydroxyrisperidone 1 1 1 1 1 1 1 7-nonynoic acid -1.258 1 1 1 1 1 1 9150 818.0241@1.4243332 1 1 1 1 1 1 1 871.1923@1.018 1 1 1 1 1 1 1 8-Demethyllatifolin -1.946 1 1 1 1 1 1 1 9,11-Octadecadiynoic acid, 8-oxo- 1 1 1 1 1 1 1 9,12-dioxo-dodecanoic acid -1.3846666 1 9327 1 1 1 1 1 9,12-dioxo-dodecanoic acid -1.4790001 1 1 1 1 1 5126 1 95.9324@2.405 1 1 1 1 1 10280 1 973.6687@5.764 1 5299 1 1 1 1 1 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333 5963 1 1 1 1 1 1 9-Hydroxyrisperidone 1 1 1 1 7580 1 1 9-Hydroxyrisperidone -1.2563334 1 1 1 25001 1 1 1 9S,12S,13S-trihydroxy-10E-octadecenoic acid 1 1 1 1 1 1 1 Acenaphthenequinone 1 1 1 1 1 1 1 Akeboside Ste 1 1 1 1 1 1 1 altretamine 1 1 1 1 1 1 7570 Artemetin -1.2420001 1 1 1 1 1 1 1 Artocarpetin B 1 1 1 1 8988 1 1 Asn Asn Asn 1 1 1 1 1 1 18314 Asn-Trp-OH -1.111 6434 1 1 1 1 1 1 Asp-Asn-OH 1 1 1 1 1 1 1 Aspirin 1 1 1 22008 1 1 1 Azathioprine 1 7534 1 1 1 1 1 Aziridyl benzoquinone -2.111 1 1 1 1 1 1 31641 Baptifoline 1 1 1 1 1 1 10455 bayogenin 3-O-cellobioside -1.1213332 7921 1 1 1 1 1 1 Benoxacor -2.2353334 7478 1 1 1 1 1 1 Bestatin -2.857 1 1 1 1 1 1 1 C10 H O3 S2 1 1 75628 1 1 1 1 C10 H4 Cl2 O2 1 7229 1 1 1 1 1 C10 H5 N3 O S5 1 1 1 1 1 1 7503 C11 H19 Cl O11 S2 1 1 1 1 1 1 1 C11 H5 Cl N2 O2 S 1 1 1 13429 1 1 1 C11 H9 N2 O2 1 1 1 1 1 1 1 C11 H9 N2 S3 1 1 1 1 1 1 1 C12 H16 N7 1 1 1 1 1 1 28434 C12 H2 N O2 1 1 1 1 9826 1 1 C14 H N3 O4 S2 1 1 1 12548 1 1 1 C14 H16 O7 S3 1 1 1 1 1 1 28452 C14 H24 O4 1 1 1 1 8148 1 1 C15 H10 N4 O 1 1 1 1 1 1 1 C16 H Cl3 O13 S4 1 1 1 1 1 1 1 C16 H5 Cl N2 S 1 1 1 1 1 1 1 C17 H17 Cl N6 O 1 1 1 1 1 1 1 C17 H2 Cl2 N O S5 1 1 6482 1 1 1 1 C17 H2 N2 O4 1 1 1 1 1 1 1 C17 H20 N2 O4 1 1 1 1 1 1 7953 C17 H24 N2 O3 -1.473 1 1 33535 1 1 1 1 C17 H38 Cl N16 S3 1 1 1 1 1 1 5353 C17 H6 N2 O8 1 1 1 1 1 1 1 C18 H2 N O2 6349 1 1 1 1 1 1 C19 H N2 O13 1 1 1 1 11694 1 1 C19 H14 N4 O12 S5 1 1 1 1 1 1 1 C19 H4 N2 O S2 1 1 1 1 1 1 10252 C19 H44 N6 S3 1 1 1 1 13251 1 1 C20 H14 N15 O2 1 1 1 1 1 1 1 C20 H16 Cl2 N O4 1 1 1 1 1 1 1 C20 H2 N4 O4 S 9220 1 1 1 1 1 1 C21 H16 Cl N5 O S3 1 1 1 1 1 1 1 C21 H6 N3 O5 1 13416 1 1 1 1 1 C21 H8 N O6 1 1 1 1 107669 8528 1 C22 H11 N3 S2 1 1 1 1 1 1 1 C22 H3 Cl N2 O4 1 1 8605 1 1 1 1 C22 H33 N15 O11 1 1 1 1 1 1 1 C23 H N2 S 1 1 1 1 1 1 1 C23 H28 Cl2 N O27 1 1 1 1 1 1 1 C23 H28 N21 O4 1 1 1 1 1 1 1 C23 H3 Cl2 S3 1 1 1 1 1 1 11933 C23 H5 Cl O3 S3 1 1 1 1 10848 1 1 C24 H15 N O3 S3 1 1 1 1 1 1 1 C24 H18 N15 O2 -2.912 1 1 1 1 1 1 8721 C24 H5 Cl N6 O16 S -1.0346667 1 1 1 1 1 1 1 C26 H20 Cl2 N11 O 1 1 1 1 1 1 1 C26 H30 Cl3 N4 O S 1 1 1 1 1 1 29621 C26 H30 N25 O2 1 1 1 1 10485 1 1 C26 H6 N O6 1 1 1 1 1 1 1 C27 H10 O2 S5 1 1 1 1 1 1 1 C28 H S 1 1 1 1 1 1 1 C28 H33 Cl N O2 S 1 1 1 1 1 1 1 C28 H38 N14 1 1 1 1 1 1 1 C28 H42 N14 O13 1 1 1 1 1 1 1 C28 H8 N2 O6 1 1 1 1 1 1 1 C28 H9 Cl3 N2 O5 1 21728 1 1 1 1 1 C29 H8 Cl N6 O4 1 1 1 1 1 1 1 C29 H9 N O7 1 1 1 1 1 1 1 C3 H11 N2 O S2 1 1 1 1 1 1 1 C30 H35 N12 O7 1 1 1 1 1 1 1 C30 H47 Cl N2 O4 S 5913 1 1 1 1 1 1 C31 H24 Cl N O30 S 1 1 1 1 1 1 1 C31 H33 Cl N O5 S 1 1 1 1 1 1 1 C32 H18 N12 1 1 1 1 1 1 1 C32 H25 Cl2 N2 O11 S5 1 1 1 1 1 1 1 C32 H27 N O3 S3 1 1 1 1 1 1 1 C32 H35 Cl2 N2 S5 1 1 1 1 1 1 1 C32 H54 N5 O4 S2 1 1 1 1 1 1 1 C33 H35 Cl N3 O 1 1 1 1 1 1 1 C33 H9 N11 O25 6196 1 1 1 1 1 1 C35 H24 Cl O3 1 1 1 1 1 1 1 C38 H54 N27 O 1 1 1 1 1 1 1 C39 H59 N2 O3 1 1 1 1 1 5538 1 C39 H69 Cl N2 O2 1 1 1 7842 1 1 7071 C4 H12 N O S 1 1 1 1 60300 1 1 C4 H3 N2 O S4 17160 1 1 1 1 9324 1 C4 H4 N2 S2 1 1 17730 1 1 1 1 C4 H4 O S4 -5.4113336 1 1 1 1 80396 1 1 C4 H5 Cl2 O S4 -1.0253333 1 1 1 1 1 1 1 C4 H7 N3 O4 1 1 46231 1 1 1 1 C4 H8 O3 S2 1 1 6920 1 1 1 1 C41 H23 S 1 1 1 1 1 1 1 C41 H89 Cl2 N11 O4 1 1 1 1 1 1 10547 C43 H51 Cl3 N18 O4 1 1 1 1 1 1 1 C43 H87 N7 O 1 1 1 1 1 1 5356 C44 H21 N16 O3 1 1 1 1 1 1 1 C45 H42 N2 1 1 1 1 1 1 1 C45 H79 N O S2 1 14381 1 1 1 1 1 C45 H81 N O S3 1 1 1 1 1 1 5757 C49 H2 Cl3 N3 S2 1 1 1 8520 1 8747 1 C49 H68 N S2 1 1 1 1 1 1 1 C5 H O6 S -6.354 1 1 1 1 1 1 24470 C5 H O6 S -6.6386666 1 1 1 1 1 1 1 C5 H8 O9 S2 1 1 1 1 1 1 1 C5 N O3 1 1 1 1 1 1 1 C50 H27 N O2 8210 1 1 5648 1 1 1 C58 H86 N4 O6 S2 1 1 1 1 1 1 1 C6 H O4 S 1 1 1 1 1 1 12152 C6 H O4 S -2.7863333 1 1 1 1 1 1 15413 C6 H10 Cl3 N4 O4 1 1 1 1 1 1 1 C6 H6 N O3 1 7534 1 1 1 1 1 C6 H8 Cl O3 S -2.1723335 1 1 1 1 1 20026 1 C7 H13 Cl3 N4 1 1 1 1 25077 1 1 C7 H14 N3 O 1 1 1 1 1 1 1 C7 H16 O2 S3 -2.0956666 1 1 8773 1 1 1 1 C7 H3 N2 O3 S 1 1 17906 1 1 1 1 C7 H9 Cl N O S3 1 1 1 1 1 1 10166 C8 H5 Cl2 N5 O6 S 1 1 1 1 1 1 1 C8 H5 O3 S 1 1 1 1 1 1 1 C8 H8 N3 O2 S2 1 1 5434 1 1 1 1 C9 H7 N S2 1 1 1 1 1 1 1 C9 H8 Cl3 N5 O5 S 1 1 1 1 1 1 1 C9 H8 N O4 S 1 9479 1 1 1 1 1 Carboxyprimaquine -1.9376665 1 1 1 1 1 1 16215 CAY10487 1 11600 1 1 1 1 1 CCT018159 1 1 1 1 1 1 1 Chlorobenside -2.3636665 1 23667 1 1 1 1 1 CI Acid Orange 3 1 1 1 1 1 1 1 Cinnavalininate -1.0693332 1 1 1 1 1 1 1 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334 1 1 7785 1 1 1 1 Convicine 1 1 1 1 1 1 1 Crenatine A 20939 1 1 1 1 1 1 Crenatine A -0.89433336 1 1 1 1 1 1 1 Crenatine A -1.007 7924 1 1 1 1 1 1 Cyclic 2,3-bisphospho-D-glycerate 1 1 11395 1 1 1 1 Deacetoxy(7)-7-Oxokhivorinic Acid 1 1 1 1 1 1 5014 Deuteroporphyrin IX 1 1 1 1 1 1 1 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) 1 1 1 19727 1 1 1 DG(18:3(9Z,12Z,15Z)/15:0/0:0) 1 1 8514 24218 1 1 1 Diethyl Oxalpropionate 77555 1 1 1 1 11837 1 Diethyl Oxalpropionate -2.398 524525 1 1 1 1 8758 1 Dihydroartemisinin -1.3089999 1 1 1 1 1 6991 1 Dinoflagellate luciferin -1.104 1 1 1 1 1 1 8411 Dioxacarb 1 1 1 1 1 1 1 DL-Glycerol 1-phosphate 1 1 1 1 1 6881 8639 Endothal -1.089 1 1 1 1 1 1 1 Formimino-L-glutamic acid 1 35411 1 1 1 1 7174 Formimino-L-glutamic acid -1.8066667 1 61729 17877 1 1 1 1 Ganglioside GM2 (d18:1/14:0) 1 1 5091 1 1 1 1 gibberellin A2 O-beta-D-glucoside 1 1 1 1 1 1 1 GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) 1 1 1 7954 1 1 1 Gln Gln Trp 1 1 6145 1 1 1 1 Gln Pro Trp 1 1 1 1 1 1 5361 Glucoarabin 1 1 1 1 33859 1 1 Glucoheptonic acid 1 1 1 1 1 1 6979 Glu-P-2 -2.215 1 1 1 1 1 8157 1 Glyburide 1 1 1 1 1 1 1 Granisetron metabolite 3 1 1 1 1 1 1 1 Grepafloxacin glucuronide 1 1 1 1 1 1 1 Hallactone A 1 1 1 1 1 1 6155 Hippeastrine 1 1 1 1 1 1 1 His Lys His 1 1 1 1 7141 1 1 Hypoxanthine 1 1 1 1 11337 1 1 Indole-3-carboxaldehyde -1.6016666 1 1 10677 1 1 1 1 Inuline 1 1 1 1 1 1 1 Isatin 1 1 1 17949 1 1 1 Isocaespitol 1 1 1 1 1 1 1 Lamioside 1 1 1 1 1 1 1 Leucyl-leucine 1 1 1 1 1 1 1 Leukotriene F4 1 1 1 1 1 1 65131 L-prolyl-L-glycine 1 1 1 1 1 1 1 Luteolin 5,3'-dimethyl ether 1 1 1 1 1 1 1 Makisterone A -1.456 1 1 1 5045 1 1 1 Mefloquine 1 8159 1 1 1 1 1 Methasulfocarb 1 1 19320 1 1 1 1 Methylprednisolone succinate 1 1 1 1 1 1 1 MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0) 1 1 1 1 13252 1 1 MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr 1 1 1 1 1 1 1 N(alpha)-gamma-L-Glutamylhistamine 6757 1 1 1 1 1 1 Nonate -1.7033333 75920 1 1 1 1 8278 1 Norbormide 1 1 1 1 1 1 1 Okanin 1 1 1 1 1 1 1 Oligomycin B 1 1 1 1 1 1 1 Orotidine -2.288 1 1 1 1 1 1 41359 Otonecine 1 1 1 1 1 1 1 Oxaloglutarate -2.0813334 1 1 1 1 1 1 1 PA(20:1(11Z)/0:0) 1 1 1 1 1 1 1 Patulin -1.6636667 1 1 1 1 1 9944 1 p-Cresol sulfate -2.4483335 1 1 1 1 1 1 1 Pendimethalin 1 1 1 1 1 1 1 PG(14:0/0:0)[U] 1 1 1 1 1 1 1 PG(O-16:0/13:0) 1 1 1 1 1 1 1 PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1 PGD2-dihydroxypropanylamine -1.5306667 1 1 1 1 1 1 1 Phenmedipham 1 1 1 1 1 1 11493 Phenyl glucuronide -1.4233333 1 1 1 1 1 1 1 Physovenine 1 1 1 1 1 1 16516 PI(17:1(9Z)/0:0) 1 1 1 1 1 1 1 Picolinic acid 1 1 1 1 26244 1 19870 p-Phenetidine -2.8149998 1 1 1 1 1 1 1 Prasterone sulfate -0.908 1 1 1 7618 1 1 11823 Precorrin 1 -6.5553336 1 1 1 1 1 1 1 Premithramycin A2' 1 1 1 1 1 1 1 Proacacipetalin 1 1 1 1 1 1 1 Promacyl 1 1 1 1 1 1 1 Propoxur 1 1 1 1 1 13448 1 Proscillaridin A -0.99600005 1 1 1 1 1 1 1 Protionamide 11106 1 1 1 1 1 1 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1 PS(O-18:0/17:0) 1 1 1 1 1 1 1 Quetiapine 1 1 1 1 1 1 1 Scutellarein 4'-methyl ether -2.158 1 1 1 1 1 1 1 Secogalioside 1 1 1 1 1 1 62999 Ser-Ser-OH -2.1706667 1 1 1 20081 1 1 1 Ser-Ser-OH -3.3636665 1 1 1 19754 1 1 1 Shihunine -3.577 1 20081 1 1 1 1 1 SN38 glucuronide 15405 1 1 1 1 1 1 Steryl sulfate -1.1473333 9695 1 1 1 1 1 10553 Stigmatellin A 1 1 1 1 1 1 1 Sulfacetamide 1 1 1 1 1 1 9353 Sulfacetamide -2.8153334 1 1 1 1 1 1 1 Sulfamerazine 1 1 1 1 1 1 1 Tartrazine 1 1 1 1 1 1 1 Thioacetate 1 1 1 1 1 1 1 Thiodiacetic acid sulfoxide -2.8123333 1 1 1 40753 1 1 1 Todralazine 8546 1 1 1 1 1 1 Toxoflavine 1 1 1 1 1 1 1 trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397 1 1 1 1 1 1 1 TRIBOA 1 1 1 1 1 1 1 Trp Val Ala 1 1 5415 1 1 1 1 Trp-HoPhe-OH 1 1 1 1 1 1 1 TXB2 1 1 5764 1 1 1 1 Tyr Tyr Trp 1 1 1 1 1 1 1 Tyr Tyr Tyr 1 1 1 1 1 1 1 Uracil mustard 1 1 8084 1 1 6302 1 URB447 1 1 10152 1 1 1 1 Val Val 1 1 1 1 1 1 1 Valerosidatum -1.8356667 1 1 1 1 1 1 1 Verteporfin 1 1 1 5146 1 1 1 Xanthosine -2.0793333 1 10652 1 1 1 1 1 Zinnolide 1 1 1 1 1 9538 1 Zygadenine -1.791 1 1 1 1 1 1 1 (-)-Illudin M 1 1 1 1 1 1 1 (-)-menthyl beta-D-glucoside 15330 1 1 1 1 1 1 (-)-Salvisyriacolide 1 1 1 1 1 1 1 (+)-Columbianetin 41333 1 1 1 1 1 1 (+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475 1 1 1 1 1 12999 1 (10S)-Juvenile hormone III acid diol 1 1 1 1 1 1 1 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379 1 1 1 1 1 1 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935 1 1 1 1 1 1 1119331 (R)-(Homo)3-citrate 9461 1 1 1 1 1 1 (R)-2,3-Dihydroxypropane-1-sulfonate -1.256 1 1 1 1 1 1 1 (R)-Malate 1 1 8622 1 1 1 1 (ѩ-Goniothalesdiol -1.344 1 1 1 1 1 1 1 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688 1 7695 1 1 1 1 1 1,2-Dihexanoyl-sn-glycerol -1.6905 1 12503 1 1 1 1 1 1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905 1 1 1 106862 1 1 24030 1,3,5-Trimethoxybenzene 24386 1 1 1 1 1 1 1,3-Dideacetylkhivorin 1 1 1 1 1 1 1 1,3-Dideacetylkhivorin -2.5254998 1 1 1 1 1 1 1 1,3-Dideacetylkhivorin -3.255 1 1 1 1 1 1 1 1,3-Diphenyltetramethyldisiloxane 1 1 1 1 1 1 1 1,3-Diphenyltetramethyldisiloxane -2.121 1 1 1 1 1 1 1 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid 1 7593 1 1 1 1 1 1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol 1 1 1 1 1 1 1 1002.5515@1.05 1 1 1 1 1 1 1 1004.8364@5.717 1 1 1 1 1 1 1 1006.5121@1.8355 1 1 1 1 1 1 1 101.9814@5.804 1 1 1 1 1 1 1 1017.5872@1.0665 1 1 1 1 1 1 1 1019.2298@1.0095 1 1 1 1 1 1 1 1020.4884@5.6965 1 1 1 1 1 1 1 1020.5082@1.8334999 1 1 1 1 1 1 1 1026.258@1.01 1 1 1 1 1 1 1 103.9738@2.2995 1 1 1 1 1 1 1 1032.985@0.953 1 1 1 1 1 1 1 1035.3899@1.0095 1 1 1 1 1 1 1 104.9199@2.1935 1 1 1 6543 1 1 1 1043.1508@5.698 1 1 1 1 8452 1 1 1047.8115@5.7174997 6370 1 1 1 1 1 1 1053.026@2.2315001 1 1 1 1 1 1 1 1091.2495@1.009 1 1 1 1 1 1 1 1093.2457@1.0065 1 1 1 1 1 1 1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615 1 1 1 1 1 1 1 10-Desacetyltaxuyunnanin C -3.255 1 1 1 1 1 1 1 10-HODTA methyl ester 1 1 1 1 1 1 9263 10-nitro,9Z,12Z-octadecadienoic acid 1 1 1 1 1 1 1 11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol 1 1 1 1 1 6396 1 1120.2639@1.006 1 1 1 1 1 1 1 1140.8127@5.714 1 1 1 7909 1 1 1 1164.2686@1.006 1 1 1 1 1 1 1 1164.452@7.611 1 1 1 1 1 1 1 1165.8143@5.6675 1 1 1 1 1 1 1 1166.1501@5.689 1 1 1 1 1 1 1 1191.9161@1.4265001 1 1 1 1 1 1 1 11-beta-hydroxyandrosterone-3-glucuronide -2.4794998 1 1 1 1 42074 1 1 11-beta-hydroxyandrosterone-3-glucuronide -2.8804998 1 1 1 1 7831 1 1 11-Deoxocucurbitacin I 1 1 1 1 1 1 8182 1206.4587@5.6895 1 1 1 1 1 1 9413 1229.1259@5.6895 6427 1 1 1 1 1 1 1251.7805@5.691 1 1 1 1 1 1 1 1257.4965@5.774 1 1 1 1 1 1 5235 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675 1 1 1 1 1 30945 1 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001 12298 1 1 1 1 1 1 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998 1 1 1 1 27895 1 1 1310.7936@1.1165 1 1 1 1 1 1 1 132.9143@2.4435 1 1 1 1 1 14492 1 132.9145@2.0904999 1 1 1 1 8545 1 1 1321.0378@2.3674998 1 1 1 1 1 1 1 1331.0435@2.2525 1 1 1 1 1 1 1 1338.0996@5.6875 1 1 1 1 1 1 1 1342.7708@5.7025 1 1 1 1 1 1 1 1345.0352@2.2765002 1 1 7705 1 5435 1 1 135.9017@1.1115 1 1 1 1 1 1 1 135.9019@2.089 1 1 1 250136 1 1 1 1372.0411@2.209 1 1 1 1 1 6349 1 1373.0452@2.295 1 1 8198 10167 1 1 1 1374.0413@2.224 1 1 1 1 1 1 1 138.8991@2.112 1 1 1 1 1 1 1 1383.4225@5.6945 1 1 1 1 1 1 1 1384.0349@2.3569999 1 1 1 1 1 6544 1 1398.0426@2.35 1 1 1 8763 1 1 1 13-Hydroxypergolide glucuronide -1.5965 1 1 17885 1 1 1 1 1406.085@5.6844997 1 1 1 1 1 1 1 1409.747@5.7035 1 1 1 1 1 16067 1 1412.0446@2.1859999 1 1 1 1 1 1 1 1413.5457@2.267 1 1 1 5317 1 1 1 1414.796@2.256 1 1 1 1 1 1 1 1416.748@1.054 1 1 1 1 1 1 1 1423.0442@2.2305 1 1 1 1 1 1 1 1423.5435@2.275 1 1 1 1 1 1 1 1424.0413@2.3485 1 1 1 1 1 1 1 1427.54@2.3885002 1 1 1 1 1 8840 1 1427.541@2.269 1 1 1 1 1 1 1 1438.7286@1.053 1 1 1 1 1 1 1 145.9776@2.157 5570 1 1 1 1 1 1 1455.7574@1.0109999 1 1 1 1 1 1 1 1456.0847@5.6955 1 1 1 1 1 1 1 1483.7863@1.066 1 1 1 1 1 1 1 14-methyl-20,14-retro-retinoic acid 1 1 1 1 16206 1 1 15(R)-17-phenyl trinor PGF2? isopropyl ester 1 1 1 1 1 1 1 1506.0842@5.689 1 1 1 1 1 1 1 155.9543@5.8500004 1 1 1 1 1 1 1 1587.3864@5.691 1 1 1 1 1 1 1 1614.7249@5.6879997 1 1 1 6765 1 1 1 1623.7345@5.6965 1 1 1 1 1 1 1 163.8468@2.2575002 1 1 1 1 1 18606 1 168.0401@1.487 1 1 1 1 1 1 1 173.85@2.099 1 1 1 1 1 1 1 175.8471@2.1104999 1 1 1 1 1 1 1 178.9191@2.1279998 1 1 1 1 1 1 1 178.92@2.498 1 1 1 1 1 6873 1 17-Epiestriol 1 1 1 1 22039 1 1 17-hydroxyandrostane-3-glucuronide 1 1 1 1 1 1 1 17-hydroxyandrostane-3-glucuronide -1.4745 1 1 1 1 24777 1 1 17-hydroxyandrostane-3-glucuronide -2.0085 1 1 1 1 38638 1 1 17-hydroxyandrostane-3-glucuronide -2.2665 1 1 1 1 10748 1 1 17-hydroxyandrostane-3-glucuronide -2.3730001 1 1 1 1 20224 1 1 17-hydroxyandrostane-3-glucuronide -2.4485002 1 1 1 1 166383 1 1 183.0035@1.1075001 1 1 1 1 11146 1 1 18-oxo-Resolvin E1 1 1 1 1 1 1 1 194.8212@2.362 1 1 1 1 1 1 1 198.8153@2.4345 1 1 29065 48875 1 1 1 1-Caffeoyl-beta-D-glucose -1.0235 1 1 1 1 1 1 1 1-Hydroxyhexane-1,2,6-tricarboxylate 1 1 1 1 1 1 1 1-Hydroxyhexane-1,2,6-tricarboxylate -6.052 1 1 1 1 1 1 1 2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid 1 1 1 1 1 1 8749 2-(Acetamidomethylene)succinate 1 1 1 1 1 1 1 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 1 1 1 1 1 1 1 2,3,4'-Trihydroxy-4-Methoxybenzophenone 1 1 1 1 1 1 1 2',3',5'-triacetyl-5-Azacytidine 1 1 1 1 1 1 1 2',3',5'-triacetyl-5-Azacytidine -2.6095 1 1 1 1 1 1 1 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid 1 1 1 1 1 1 1 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid 1 1 1 1 1 1 1 2,3-dinor Thromboxane B1 -1.4879999 1 1 1 1 1 1 1 2,3-Dinor-TXB2 8919 1 1 1 1 1 1 2,3-Dinor-TXB2 -1.5350001 8355 1 1 1 1 1 1 2,4,2',4'-Tetrahydroxychalcone 1 27916 1 1 1 1 1 2,4-Diamino-6-hydroxylaminotoluene 1 1 1 1 1 1 14457 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1 20-hydroxy-PGE2 -2.5904999 1 1 1 1 1 1 1 217.8613@7.7255 1 1 1 1 1 1 7620 225.9241@2.0054998 1 1 1 1 15460 1 1 236.9265@2.0925 1 1 1 1 1 6422 1 237.8934@0.77349997 1 1 1 1 1 1 1 239.9204@7.7115 1 1 1 1 1 1 1 246.9412@1.188 1 1 1 46205 1 1 1 249.9831@2.194 1 1 1 1 1 1 1 255.9426@3.4375 1 1 10531 1 1 1 1 263.9446@1.1805 1 1 1 1 1 1 1 26-Hydroxybrassinolide -1.347 12623 1 1 1 1 1 1 277.0697@2.5 1 1 1 1 1 1 1 2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971 1 1 1 1 1 1 1 2-Amino-2-deoxyisochorismate -6.237 1 1 1 1 1 1 1 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid 1 1 1 1 1 1 1 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine 14037 1 1 1 1 1 1 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535 14334 1 1 1 1 1 1 2-Aminoacridone 1 1 1 1 1 1 1 2-Chloro-1,4-naphthoquinone -1.1949999 1 1 1 1 1 1 7597 2'-Deoxymugineic acid -6.138 1 1 1 16689 1 1 1 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate 1 1 5763 1 1 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415 1 1 1 1 1 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335 1 1 1 1 1 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002 1 1 1 1 1 1 1 2'-Hydroxydaidzein 1 6038 1 1 1 1 1 2-hydroxy-decanedioic acid 1 1 1 1 1 1 1 2-Methoxyestradiol-17? 3-sulfate 1 1 1 1 1 1 1 2-methylene-4-oxo-pentanedioic acid -2.3125 1 1 1 1 1 1 1 2-O-a-L-Fucopyranosyl-galactose -6.0594997 1 1 1 1 1 1 1 2-Oxo-4-methylthiobutanoic acid 1 1 1 1 1 1 1 2-Propylmalate 1 1 1 7688 1 1 1 3-(3,4-Dihydroxyphenyl)lactate 1 15992 1 1 1 1 1 3-(3,4-Dihydroxyphenyl)pyruvate 1 1 1 1 1 1 1 3,7-Dimethyl-2E,6-octadienyl acetate -0.9015 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001 1 1 1 1 1 1 1 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999 5396 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856 1 1 1 1 1 1 1 325.9408@2.7954998 1 1 1 1 6406 1 1 347.9935@1.188 1 1 1 1 1 1 1 349.9277@0.893 1 1 1 1 1 1 1 351.8672@6.6075 8072 1 1 1 1 12468 1 358.0215@1.0525 1 1 1 1 1 1 1 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid 1 1 1 1 41914 1 1 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid 1 1 1 1 1 1 1 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide 1 1 1 1 9633 1 1 3-Amino-4-hydroxybenzoic acid -0.9185 1 1 1 1 1 1 1 3b,16a-Dihydroxyandrostenone sulfate -1.0795 1 1 1 1 1 1 1 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345 1 1 1 1 1 1 1 3-hexenal 1 1 1 1 1 1 1 3-Isopropylcatechol 8704 1 1 1 1 1 1 3-methoxy Limaprost 1 1 9156 1 1 1 1 3R-hydroxy-tridecanoic acid 1 1 1 1 1 1 1 3-Sulfino-L-alanine 1 1 1 1 1 1 8266 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 1 1 1 1 1 1 1 4,12-dihydroxy-hexadecanoic acid 15890 1 1 1 1 1 1 4,5-didemethylsimmondsin 1 1 1 1 1 1 1 405.8844@1.1905 1 1 1 1 1 1 1 425.8824@7.2455 1 1 1 1 1 1 1 439.2097@2.125 1 1 1 1 1 1 5385 459.909@7.273 1 1 1 1 1 1 1 473.091@2.7810001 1 1 1 1 1 1 5879 492.0058@1.1085 1 1 1 1 1 1 1 493.8624@7.216 1 1 1 1 1 1 1 4-Amino-4-deoxychorismic acid 1 1 1 1 1 1 1 4-Chlorobiphenyl -1.1905 1 1 1 1 6964 1 1 4-ethyl-hexanoic acid 22926 1 1 1 1 1 1 4-Hydroxy-2-quinolone -1.712 1 1 6259 1 1 1 1 4-Hydroxy-2-quinolone -1.972 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone -2.345 1 1 1 1 1 1 1 4'-Hydroxypenbutolol glucuronide 1 1 1 1 1 1 1 4-Hydroxypenbutolol glucuronide 1 1 1 1 14134 1 1 4'-Hydroxypenbutolol glucuronide -2.5305 1 1 1 1 1 1 1 4'-Hydroxypenbutolol glucuronide -3.255 1 1 1 1 1 1 1 4-Hydroxyphenyllactic acid -1.3204999 1 1 1 11462 1 1 1 4-Methylbenzyl alcohol 1 1 1 1 1 1 1 4-Methylthiobutyl-desulfoglucosinolate 1 1 1 18569 1 1 1 4-oxo capric acid 1 1 1 1 1 1 1 4-Oxo-1-(3-pyridyl)-1-butanone -1.246 1 1 1 1 1 1 1 4-Oxo-1-(3-pyridyl)-1-butanone -1.8735 1 1 1 1 1 1 1 4-Sulfobenzaldehyde -0.99399996 1 1 1 1 1 1 51431 4-Sulfobenzoate 1 1 1 1 1 1 1 4-Sulfobenzoate -0.913 1 1 1 1 1 1 1 5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.3270001 1 1 1 1 1 1 1 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.138 1 1 1 1 1 1 1 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.2315001 1 1 1 1 1 1 16707 5,6-Dihydroxy-7,8,4'-trimethoxyflavone 1 1 1 1 1 1 1 5,7,3',4',5'-Pentahydroxyflavanone 1 1 1 1 1 1 1 508.9098@1.2205 1 1 1 6627 1 1 1 510.1233@0.92 1 1 1 1 1 1 1 522.9204@5.6914997 1 1 1 1 1 1 1 532.2926@1.3434999 1 1 1 1 1 1 5137 534.2197@1.246 1 1 1 1 1 1 1 572.9945@1.5065 1 5255 1 1 1 1 1 593.2436@1.3495 1 1 1 1 1 1 1 5-aminosalicyluric acid -0.7385 1 1 1 1 1 6283 1 5-azauridine 1 1 1 1 1 1 1 5-Fluoromuconolactone -2.017 1 1 1 1 1 1 1 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- 1 1 1 1 1 1 1 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone 1 1 1 1 1 7978 1 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside 11212 1 1 1 1 1 1 5-Hydroxyectoine 1 44864 1 1 1 1 1 5''-Phosphoribostamycin 1 1 1 1 1 1 1 5''-Phosphoribostamycin -2.5314999 1 1 1 1 1 1 1 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone 1 1 1 1 1 1 1 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone 1 1 1 1 1 1 13655 6,8-Dihydroxypurine -2.1185 1 1 1 1 1 1 1 6?-Methylprednisolone Acetate -1.056 16755 1 1 1 1 1 1 606.1923@3.2540002 1 1 1 1 1 1 1 612.414@1.379 1 1 1 1 1 1 1 619.2034@3.255 1 1 1 1 1 1 1 622.2028@3.255 1 1 1 1 1 1 1 642.6357@3.6269999 1 1 1 1 1 1 1 656.0742@1.104 1 1 1 1 1 1 1 658.895@5.705 1 1 1 1 1 1 8021 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol 1 1 1 1 1 1 1 6E-nonenoic acid 1 1 1 1 1 1 1 6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide 1 1 1 1 1 1 1 6-Methylmercaptopurine -2.3945 1 1 1 1 1 1 1 6-Oxocineole 1 1 1 1 1 1 1 6-Thiouric acid -3.2354999 1 1 1 1 1 1 1 6-Thioxanthine -2.2635 1 1 1 31066 1 1 1 703.7208@5.769 1 1 1 1 1 1 1 709.3273@1.338 1 1 1 1 1 1 1 71.9535@2.2625 1 1 1 1 1 1 1 797.1716@1.0255 1 1 1 1 1 1 1 7-hydroxy Tetranor Iloprost 1 1 1 1 13623 1 1 7-keto-n-caprylic acid 18755 1 1 1 1 1 1 7-nonynoic acid 1 1 1 1 1 1 1 7-Sulfocholic acid -1.459 1 1 1 1 1 1 8253 80.9645@2.005 1 1 1 1 64585 1 1 80.9648@0.953 1 1 1 1 1 1 1 809.366@1.507 1 1 1 1 1 1 31294 825.16@1.043 1 1 1 1 1 1 1 840.6103@1.333 1 1 1 1 1 1 1 8-D-Olivosyl-landomycin 1 1 1 1 1 1 1 8-D-Olivosyl-landomycin -5.52 1 1 1 1 1 1 1 8-D-Olivosyl-landomycin -5.631 1 1 1 1 1 1 1 8E,10E-Pentadecadienyl acetate 1 1 1 1 1 1 1 8-tridecynoic acid -1.115 1 1 1 1 1 1 1 92.9745@2.3060002 1 1 5795 1 1 9482 1 94.0362@1.197 1 1 1 1 13149 1 1 986.1638@1.019 1 1 1 1 1 1 1 988.1611@1.0185001 1 1 1 1 1 1 1 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275 9946 1 1 1 1 1 1 9-Hydroxy-2,6-dichlorodibenzofuran 1 1 1 1 1 1 17407 9-undecynoic acid 1 1 1 1 1 1 1 Abu-Asp-OH 1 1 1 28787 1 1 1 Abu-Asp-OH -2.118 1 1 1 24257 1 1 1 Acarbose (component 1) 1 1 1 1 1 1 1 Acarbose (Glucobay) 1 1 1 1 1 1 1 Acarbose (M8) 8834 1 1 1 1 1 1 Acesulfame-K 1 1 1 1 1 1 1 Acetylshikonin -1.6105001 1 1 1 1 1 1 1 Ala Gln Phe 11592 1 1 1 1 1 1 Alanylclavam 1 1 9162 1 1 1 1 Alanylclavam -1.13 1 1 1 1 1 1 1 alatolide 1 1 1 1 13702 1 1 alatolide -2.8825 1 1 1 1 14732 1 1 Alfentanil -1.5295 1 1 1 1 1 1 1 Alfentanil -1.8429999 1 1 1 1 1 1 1 Allosamidine 1 1 1 1 1 1 10823 alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid 1 10011 1 1 1 1 1 Alteichin -3.4125 1 1 1 1 1 1 1 Amprenavir 1 1 1 1 1 1 1 Amprenavir -3.2565 1 1 1 1 1 1 1 Ancitabine 1 1 5080 1 1 1 1 Androsterone glucuronide 1 1 1 1 99061 1 1 Anisole -0.775 1 1 1 1 1 1 5626 Antimony tartrate 1 1 1 1 1 1 1 Antirrhinoside 1 1 1 1 1 1 1 Archaetidylglycerol-myo-inositol 1 1 1 1 1 1 1 Archangelolide 1 1 1 1 1 1 1 Arg Phe Pro 1 1 1 1 1 1 1 Arg Trp Arg -2.537 1 1 1 1 1 1 1 Argyrolobine -3.367 1 1 1 1 1 1 1 Argyrolobine -3.5085 1 1 1 1 1 1 1 Artemether 1 1 1 1 1 1 1 Artoindonesianin A -3.2625 1 1 1 1 1 1 1 Asn Phe Lys 9544 1 1 1 1 1 1 Asn Trp Leu 1 8067 1 1 1 1 1 Aurasperone D 1 1 1 1 1 1 1 Avermectin A2a aglycone 1 1 1 1 1 1 1 Avermectin B1b aglycone -1.0295 1 1 1 1 1 1 1 Ayapin 1 1 1 1 1 5731 1 Baptifoline -3.5265002 1 1 1 1 1 1 11919 Baptifoline -3.586 1 1 1 1 1 1 13265 BAY-60-7550 -2.0805001 1 1 1 1 1 1 1 Beclomethasone dipropionate 1 1 7824 1 1 1 1 Benthiavalicarb isopropyl 1 1 1 1 1 1 27154 Benzal chloride -7.2395 1 1 1 1 1 1 1 Bestatin 1 1 1 1 1 1 1 Biliverdin IX 1 1 1 1 1 1 1 Bis(4-hydroxyphenyl)methanol 1 1 1 1 1 1 1 Braxoron 1 1 1 1 1 1 5309 Brevetoxin C 1 1 1 1 1 1 1 Bryophyllin A 1 1 1 1 1 1 1 Bryophyllin A -1.4825001 1 1 1 1 1 1 1 Busulfan 1 1 1 1 1 1 1 Butopyronoxyl -1.2939999 1 1 1 1 1 1 1 Byakangelicin 1 9393 1 1 1 1 1 C10 H N O3 S 1 1 1 1 1 1 1 C10 H10 Cl N O4 1 1 14486 1 1 1 1 C10 H10 O10 S3 1 1 1 1 1 16211 1 C10 H10 O3 S3 1 1 1 1 21115 1 1 C10 H14 O5 31222 1 1 1 1 1 1 C10 H18 O4 S 1 1 1 1 1 35207 1 C10 H2 N O6 S5 1 1 1 1 1 1 1 C10 H25 N6 O3 S3 1 1 1 1 1 1 1 C10 H4 N O S4 1 1 1 1 1 1 1 C10 H4 N3 O S3 1 1 1 1 1 1 1 C10 H5 N3 O S5 -2.861 1 1 1 1 1 1 1 C11 H11 N O S 1 1 1 1 1 1 1 C11 H14 N8 1 1 1 1 1 1 12880 C11 H17 N S3 1 15555 1 1 1 1 1 C11 H2 Cl N2 O2 1 1 1 1 1 1 1 C11 H4 Cl2 O3 1 1 1 1 1 1 1 C11 H7 Cl N4 S3 1 1 11303 1 1 1 1 C12 H12 N6 O2 S4 1 1 1 15529 1 1 1 C12 H17 N2 O S 1 1 1 1 1 1 1 C12 H4 N O6 S 1 1 1 1 1 1 1 C12 H6 O3 S3 1 1 1 1 1 1 1 C12 H8 N8 S3 1 1 1 1 1 1 1 C13 H N O2 S3 1 1 1 1 1 1 1 C13 H10 N8 O11 1 30572 1 1 1 1 1 C13 H25 Cl N9 O3 S 1 1 1 1 1 1 1 C13 H5 N O6 S5 1 1 1 1 1 1 1 C14 H11 S2 1 1 1 1 1 1 1 C14 H2 N O7 S 1 1 1 9480 1 1 1 C14 H2 N4 O3 S -2.8555 1 1 1 1 1 1 10373 C14 H26 Cl2 N2 O3 S4 1 1 1 1 1 1 1 C14 H3 N O2 S3 1 1 1 1 1 1 1 C14 H3 N S3 -2.0055 1 1 1 1 15399 1 1 C14 H5 N3 O8 15455 1 1 1 1 1 1 C14 H9 Cl N7 O6 S4 1 57857 1 1 1 1 1 C15 H10 Cl N O7 S3 1 1 1 1 1 1 1 C15 H10 N5 O12 1 16071 1 1 1 1 1 C15 H18 N2 O2 -2.1635 1 1 1 1 1 1 1 C15 H18 N2 O2 -2.4250002 1 1 1 1 1 1 22944 C15 H2 Cl N3 O3 S 1 1 1 1 1 1 1 C15 H2 N O4 1 1 1 1 1 1 1 C15 H29 Cl O12 1 1 1 1 1 1 1 C15 H3 N2 O 1 1 1 1 1 1 11558 C15 H4 Cl N4 S3 1 1 1 1 1 1 5845 C15 H8 N O12 S5 1 1 1 1 1 1 1 C15 H9 Cl N O6 1 1 1 1 45424 1 1 C16 H16 N9 O 1 1 1 1 1 1 11657 C16 H22 N2 O4 -2.8815 1 1 1 1 1 1 42009 C16 H27 Cl3 N3 O14 S 1 1 1 1 1 1 1 C16 H3 Cl3 O11 S5 1 1 1 1 1 1 1 C16 H31 N4 O13 S3 1 1 1 1 1 1 1 C16 H8 N O3 1 1 1 1 1 1 1 C17 H N2 O S 1 1 5203 1 1 1 1 C17 H16 Cl2 O6 1 1 1 5418 1 1 1 C17 H18 N2 S3 1 1 1 1 1 1 18862 C17 H2 N2 O S3 1 1 1 1 1 1 1 C17 H29 N O6 S3 1 1 1 13821 1 1 1 C17 H3 N O S3 1 1 1 1 1 1 1 C17 H36 N13 O S 1 1 1 1 57155 1 1 C17 H6 N O5 1 1 1 1 23610 1 1 C17 H6 N2 O18 S2 -5.6850004 1 1 33604 1 1 1 1 C17 H7 Cl O18 -1.0304999 1 1 1 1 1 1 1 C17 H9 N2 O2 1 1 1 1 1 1 1 C18 H Cl N3 O4 S5 1 1 1 1 1 1 1 C18 H10 N3 O6 S4 1 1 1 1 1 1 1 C18 H13 Cl N3 O 1 1 1 1 1 1 1 C18 H16 N8 O7 S2 1 16486 1 1 1 1 1 C18 H2 O S 1 1 1 1 13576 1 1 C18 H21 N8 O S4 1 1 1 1 1 1 1 C18 H28 Cl3 N O4 1 1 1 1 1 1 1 C18 H3 N O4 7285 1 1 1 1 1 1 C18 H3 N4 O S3 1 1 1 1 1 1 5856 C18 H31 Cl2 N3 O4 S 1 1 1 1 1 1 1 C18 H32 N9 1 1 1 1 1 1 1 C18 H38 N12 O2 1 1 1 1 1 1 1 C18 H4 N O6 9799 1 1 1 1 1 1 C18 H40 N3 O3 S4 1 1 1 1 1 1 1 C18 H7 Cl N O20 S 1 1 1 1 1 1 1 C19 H N O7 1 1 1 1 1 7308 1 C19 H N O8 S 1 1 1 1 1 1 1 C19 H N2 O4 -2.927 1 1 1 1 1 1 48273 C19 H10 N8 O5 1 1 1 1 1 1 8906 C19 H13 N14 O4 1 1 1 1 1 7113 1 C19 H28 Cl2 O 1 1 1 1 1 1 1 C19 H6 Cl N3 O7 S 1 1 1 1 1 1 1 C20 Cl O5 10467 1 1 1 1 1 1 C20 H N S 1 1 1 1 1 1 1 C20 H18 N2 O8 1 1 1 1 1 1 1 C20 H3 Cl N2 O12 1 1 1 1 1 1 1 C20 H3 Cl O 11999 1 18454 1 1 1 1 C20 H3 N2 O4 -2.9275 1 1 1 1 1 1 1 C20 H30 N20 1 1 1 1 1 1 12533 C20 H32 N O S3 1 1 1 1 1 1 1 C20 H35 Cl N2 O19 S5 1 1 1 1 1 1 1 C20 H5 N O7 16845 1 1 1 1 1 1 C20 H5 N4 O7 S 1 1 1 1 1 1 1 C20 N2 O5 1 1 1 1 1 1 1 C21 H15 Cl N5 O14 1 1 1 1 1 1 1 C21 H15 N17 O8 1 1 1 1 1 1 1 C21 H20 O14 S2 1 1 1 1 1 1 1 C21 H27 N12 O3 1 1 1 1 1 1 1 C21 H29 Cl2 N O2 S2 1 1 1 1 1 1 1 C21 H34 S3 1 1 1 1 1 1 1 C21 H52 N7 O4 S5 1 1 1 1 1 1 1 C22 H Cl N3 O19 S5 1 1 1 8117 1 1 1 C22 H11 N O11 1 1 1 9831 1 1 1 C22 H2 O14 S 1 1 1 1 1 1 1 C22 H20 N2 O S5 1 1 1 1 1 1 1 C22 H21 N2 O S 1 1 1 1 1 1 1 C23 H N O S 1 1 1 1 1 1 8665 C23 H N2 O S -1.9805 1 1 1 1 11556 1 1 C23 H29 N15 O 1 1 1 1 13428 1 1 C23 H30 N14 1 1 1 1 15423 1 1 C23 H30 N14 -4.318 1 1 1 1 9539 1 1 C23 H39 N5 O15 S2 1 1 1 1 1 1 1 C23 H40 Cl N O7 S4 1 1 1 1 1 1 1 C24 H10 O6 S4 1 1 1 1 1 1 1 C24 H13 N 1 1 1 1 1 1 14227 C24 H18 Cl N4 O4 1 1 1 1 1 1 1 C24 H26 Cl N6 O5 S 1 1 1 1 1 1 1 C24 H36 N7 O4 1 1 1 1 197092 1 1 C24 H48 Cl2 N2 S 1 1 1 1 1 1 1 C24 H51 N O4 1 1 1 1 1 1 1 C24 H7 O11 S2 1 1 1 1 1 1 1 C24:1-OH Sulfatide 1 1 1 1 1 1 5478 C25 H20 Cl2 N3 O11 S 1 1 1 1 1 1 1 C25 H34 N7 O2 1 1 1 1 1 1 1 C25 H34 N7 O3 44032 1 1 1 1 1 1 C25 H35 N5 O4 1 1 1 1 1 1 1 C25 H45 N2 O S5 1 1 1 1 1 1 1 C25 H55 Cl N6 O2 S4 1 1 1 1 1 1 5310 C26 H23 N14 O3 1 1 1 1 5012 1 1 C26 H30 N28 O3 1 1 1 1 1 1 1 C26 H32 N20 O2 1 1 1 1 1 1 1 C26 H33 Cl O7 1 1 1 1 1 1 1 C26 H38 N10 O3 S2 1 1 1 1 1 1 1 C26 H40 O8 -1.9005 1 1 1 1 1 1 1 C26 H43 N7 O3 S2 1 1 1 1 1 1 1 C26 H50 N11 O4 S2 1 1 1 1 1 1 11822 C27 H29 Cl N16 O2 1 1 1 1 1 1 1 C27 H31 Cl2 N2 S3 1 1 1 1 1 1 1 C27 H39 Cl N3 O3 1 1 1 1 1 1 1 C27 H40 N7 O3 1 1 1 1 1 1 1 C27 H42 N10 O2 9233 1 1 5328 1 1 1 C27 H43 Cl N6 1 1 8014 1 1 1 1 C27 H52 O2 S2 1 1 6526 1 1 1 1 C27 H56 N6 O12 S5 1 1 1 1 1 1 1 C28 H S -2.856 1 1 1 1 1 1 1 C28 H2 Cl S 1 1 1 1 1 1 1 C28 H9 N7 O 1 1 1 1 1 1 18900 C29 H11 N O2 S2 1 1 1 1 1 1 1 C29 H11 N7 O3 1 1 1 1 1 1 6751 C29 H16 N17 1 1 1 1 1 1 1 C29 H30 N16 O2 1 1 1 1 1 1 24051 C29 H36 N20 O14 1 1 1 1 1 1 1 C29 H39 N25 O3 1 1 1 1 1 1 1 C29 H5 N5 O3 1 1 1 1 1 1 1 C29 H5 O10 1 1 1 1 1 1 5080 C29 H52 Cl N O S 1 1 1 7389 1 1 1 C29 H53 Cl N6 O S3 1 1 1 1 1 1 5643 C29 H56 N3 S5 1 1 1 1 1 1 22931 C3 H N O2 S3 1 1 1 1 1 9397 1 C3 H10 Cl3 N6 O2 1 1 1 1 1 1 1 C3 H2 Cl O -2.183 1 1 1 1 1 1 1 C3 H2 N4 O S2 1 1 1 1 1 1 1 C3 H3 N3 O 1 1 1 1 1 1 1 C30 H13 O30 S4 1 1 1 1 1 1 1 C30 H29 N O11 S 1 1 1 1 1 1 1 C30 H34 N3 1 1 1 1 1 1 1 C30 H41 Cl N2 S3 1 1 1 1 1 1 1 C30 H42 N3 O 1 1 1 1 1 1 1 C30 H67 N7 S3 1 1 1 14489 1 1 1 C31 H N O28 1 1 1 1 1 1 1 C31 H12 Cl N13 O23 S 1 1 5200 1 1 1 1 C31 H29 N3 O 1 1 1 1 1 1 1 C31 H36 N27 O 1 1 1 1 1 1 1 C31 H62 N26 O 1 1 1 1 1 1 1 C31 H63 N2 O10 1 1 1 1 1 1 15613 C31 H63 N25 O8 S 1 1 1 1 1 1 1 C31 H7 Cl O5 1 1 1 1 1 1 1 C32 H19 N6 O2 1 1 1 1 1 1 1 C32 H23 Cl N8 O 1 1 1 1 1 1 1 C32 H23 N8 O S -1.082 1 1 1 38229 1 1 1 C32 H26 Cl N O3 1 1 1 1 1 1 1 C32 H36 N4 O3 1 1 1 1 1 1 1 C32 H37 N8 S 1 1 1 1 1 1 1 C32 H39 N15 O3 1 1 1 1 1 1 1 C32 H41 Cl O4 1 1 1 1 1 1 1 C32 H44 N4 O4 1 1 1 1 1 1 1 C32 H46 N10 O2 1 1 1 1 1 1 1 C32 H50 N23 1 1 1 1 1 1 1 C33 H4 O6 1 5820 1 1 1 1 1 C33 H41 N2 O2 S 1 1 1 1 1 1 1 C33 H47 N S4 1 1 1 1 1 1 1 C33 H52 N5 O S3 1 1 1 1 1 1 18725 C34 H10 11591 1 1 1 1 1 1 C34 H13 N3 O2 1 1 1 1 1 6261 1 C34 H27 N8 O 1 1 1 1 1 1 1 C34 H30 Cl N O7 1 1 1 1 1 1 1 C34 H42 N27 1 1 1 1 1 1 1 C34 H50 Cl N O 5102 1 1 1 1 1 1 C35 H O3 S2 1 1 1 1 1 1 1 C35 H25 N5 O3 1 1 1 1 1 1 1 C35 H25 N8 O4 1 1 1 1 1 1 1 C35 H43 N2 O4 1 1 1 1 1 1 1 C35 H44 N S 1 1 1 1 1 1 1 C35 H56 N5 O S3 1 1 1 1 1 1 9146 C35 H56 N5 O S3 -2.1055002 1 1 1 1 1 1 11369 C35 H63 Cl N O3 1 1 1 12430 1 1 1 C36 H19 N5 O3 1 1 1 1 1 1 1 C36 H26 N15 O 1 1 1 1 1 1 1 C36 H33 N3 O2 1 1 1 1 1 1 5838 C36 H39 N6 1 1 1 1 1 1 1 C36 H44 N20 O3 1 1 1 1 1 1 1 C37 H32 N10 O4 S5 1 1 1 1 1 1 1 C37 H35 N O4 S2 1 1 1 1 1 1 1 C37 H44 N9 O2 1 1 1 1 1 1 1 C37 H75 Cl N8 O5 1 1 1 1 1 1 7375 C38 H17 Cl N7 O S 1 1 1 1 1 1 1 C38 H24 N15 O 1 1 1 1 1 1 1 C38 H28 N15 O2 1 1 1 1 1 1 1 C38 H39 N3 O2 1 1 1 1 1 1 1 C38 H45 N15 O 1 1 1 1 1 1 1 C39 H21 Cl N8 1 1 1 1 1 1 1 C39 H21 N18 1 1 1 1 1 1 1 C39 H39 N10 O2 1 1 1 1 19083 1 1 C39 H44 Cl N4 O2 S 1 1 1 1 1 1 5781 C39 H46 N18 O 1 1 1 1 1 1 1 C39 H48 N O3 S 1 1 1 1 1 1 1 C39 H52 N2 O2 S2 1 1 1 1 1 1 18760 C39 H77 Cl3 N3 1 1 11398 1 1 1 1 C4 H2 Cl N3 S3 1 1 1 1 1 1 1 C4 H2 N2 O2 S 1 35511 1 1 1 1 1 C4 H4 O2 S4 1 1 1 1 1 1 1 C4 H5 Cl2 O S4 1 1 1 1 1 1 1 C4 H5 Cl3 N O 1 10858 1 1 1 1 1 C4 H6 N O6 S 1 1 1 235541 1 1 1 C4 H9 Cl2 N O5 S 1 1 1 1 1 1 1 C40 H15 N12 O 1 1 1 1 1 1 1 C40 H19 N9 1 1 1 1 1 1 1 C40 H21 N9 1 1 1 1 1 1 1 C40 H30 N6 O2 1 1 1 1 1 1 1 C40 H35 O2 1 1 1 1 7335 1 1 C40 H81 Cl2 N4 O12 S 1 1 1 1 1 1 1 C40 H9 N4 O S3 1 13283 1 1 1 1 1 C41 H25 N9 O2 1 1 1 1 1 1 1 C41 H26 Cl N4 O3 1 1 1 1 1 1 1 C41 H27 N2 O4 1 1 1 1 1 1 1 C41 H27 N3 O15 S2 1 9126 1 1 1 1 1 C41 H28 N2 S 1 1 1 1 1 1 1 C41 H59 N5 O10 S 1 1 1 1 1 1 1 C41 H77 Cl2 N4 1 6088 1 1 1 1 1 C42 H24 N22 O3 1 1 1 1 1 1 9970 C42 H29 N5 S 1 1 1 1 1 1 1 C42 H32 N9 O2 1 1 1 1 8729 1 1 C42 H33 N12 O2 1 1 1 1 1 1 1 C43 H28 N2 O 1 1 1 1 1 1 1 C43 H36 N5 O2 1 1 1 1 1 1 1 C43 H67 N8 O 1 9305 1 1 1 1 1 C43 H70 N3 O10 S 1 1 1 1 1 1 1 C44 H33 N9 O3 1 1 1 1 13201 1 1 C44 H35 N O S3 1 1 1 1 1 1 1 C44 H40 N16 O3 1 1 1 1 1 1 1 C44 H52 Cl N6 1 1 1 5608 1 1 1 C44 H70 O11 S 1 1 1 1 1 1 1 C44 H70 O11 S -3.253 1 1 1 1 1 1 1 C44 H75 N O6 1 6010 1 1 1 1 1 C45 H69 N5 O2 1 22584 1 1 1 1 1 C45 H72 O11 S 1 1 1 1 1 1 1 C45 H81 N O2 S3 1 1 1 1 1 1 9222 C46 H38 N7 O4 1 1 1 1 1 1 1 C46 H60 N23 O3 1 1 1 1 1 1 1 C46 H60 N23 O3 -2.5285 1 1 1 1 1 1 1 C47 H56 N5 O 1 1 1 1 1 1 1 C47 H58 N4 O4 1 1 1 1 1 1 1 C48 H60 N8 1 1 1 1 1 1 1 C49 H58 N8 O3 1 1 1 1 1 1 1 C49 H66 N4 O S 1 1 1 1 1 1 1 C5 H Cl2 O5 S 1 1 1 1 7817 1 1 C5 H O6 S -6.235 1 1 1 1 1 1 1 C5 H13 N O5 S2 1 1 6868 1 1 1 1 C5 H3 Cl O3 1 1 11165 1 1 1 1 C5 H6 Cl N6 O3 S 1 1 1 1 1 1 1 C5 H6 Cl2 O4 1 1 1 1 1 1 1 C5 H6 Cl3 N3 O6 S 1 1 1 1 1 1 1 C5 H6 N4 O S4 1 1 1 1 14416 1 1 C5 H6 O 1 1 1 1 1 1 1 C50 H42 Cl2 N S3 1 1 1 1 1 1 1 C50 H60 N11 O7 1 1 1 1 1 1 1 C50 H74 N6 O14 1 1 1 1 1 1 1 C52 H27 O 1 1 1 1 1 1 1 C52 H57 N6 O3 S2 1 1 1 1 1 1 1 C52 H60 N11 O2 1 1 1 1 1 1 1 C53 H27 N12 O5 S2 7397 1 1 1 1 1 1 C54 H46 N6 O2 S5 1 1 1 1 1 1 1 C54 H62 N15 1 1 1 1 6617 1 1 C55 H56 N5 O3 1 1 1 1 1 1 1 C55 H75 N9 O4 S 1 1 1 1 1 1 1 C58 H64 N2 S 1 1 1 1 1 1 1 C6 H4 N O4 S3 1 1 1 1 1 1 15425 C6 H5 Cl S -2.134 1 1 1 1 1 1 1 C6 H8 Cl N3 S2 1 1 1 1 1 1 1 C7 H11 N4 O3 1 1 1 1 1 1 1 C7 H12 N2 O S2 1 1 1 1 1 1 5229 C7 H13 N2 O3 S 1 1 1 1 1 1 1 C7 H16 Cl N4 O S3 1 1 1 1 1 1 1 C7 H2 Cl N2 S3 1 1 1 1 1 1 1 C7 H2 O5 S5 1 1 1 1 1 1 1 C7 H2 O7 S3 1 1 1 1 1 1 1 C7 H5 Cl N O3 S 1 1 1 1 1 1 1 C7 H6 Cl O S3 1 1 1 1 1 1 1 C7 H6 O9 S2 1 1 1 7383 1 1 1 C75 1 1 9533 1 1 1 1 C8 H2 Cl N2 O4 S3 1 1 1 1 1 1 1 C8 H5 Cl2 N3 O7 1 1 1 1 1 1 1 C8 H7 O S3 1 1 1 1 1 1 1 C8 H7 O3 S3 1 1 1 1 1 1 22658 C9 H O12 S2 1 1 1 1 1 1 1 C9 H13 N S3 1 1 1 1 1 1 154417 C9 H14 Cl3 N3 O8 S4 1 1 1 1 1 1 1 C9 H2 Cl2 1 1 1 6198 1 1 1 C9 H5 N3 O12 1 1 1 1 1 1 1 C9 H7 N O5 S 1 1 1 1 13281 1 1 C9 H8 N7 42082 1 1 1 1 1 1 Caffeoquinone 1 1 1 1 1 1 1 Calomelanol D 1 1 1 1 1 1 1 Calycanthidine 1 1 1 5807 1 1 1 Carbidopa -3.8990002 1 1 1 1 1 1 1 Carboxyprimaquine 1 1 1 1 1 1 28153 Caryoptin 1 1 1 1 1 1 1 CAY10594 -1.7255001 1 1 1 1 1 1 1 CAY10622 1 1 1 1 1 1 1 CAY10622 -2.1100001 1 1 1 1 1 1 1 CAY10625 -1.0355 1 1 1 1 6245 1 1 Ceanothine B -1.8405001 1 1 1 1 1 1 1 Cefacetrile 1 1 1 1 1 1 1 Cetiedil 10451 1 1 1 1 1 1 CGP 28014 1 1 1 1 1 1 1 Chaksine -1.3955 1 1 1 1 1 1 1 Chloraminophenamide 1 1 1 1 8367 1 1 Chlorhexidine 1 1 1 1 1 1 1 Chlorophyll b 1 1 1 1 6182 1 1 Cholic Acid Methyl Ester 7541 1 1 7841 1 1 1 Cinegalline 1 1 1 1 7790 1 1 Ciprofibrate 1 1 1 1 9752 1 1 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855 13186 1 1 1 1 1 1 Clorgyline 1 1 1 1 1 1 5401 Colchicine 1 1 1 1 1 1 5807 Coronene 1 1 1 1 1 1 1 Cortisone acetate 1 1 1 1 1 1 1 Creatinol-O-Phosphate 1 1 1 1 1 1 1 Crimidine 1 1 1 1 1 1 1 Crossbyanol A di-acetate 1 1 1 1 1 1 7305 Cucurbitacin F 1 1 1 1 1 1 1 Cucurbitacin F -1.5815 1 1 1 1 1 1 1 Cyclacillin 1 1 1 1 1 5279 1 Cyhalothrin 1 1 1 1 1 1 1 Cys Cys Cys 1 1 1 1 1 1 1 Cys Trp Trp 1 1 1 1 1 1 1 Cytotrienin A 1 1 1 1 1 1 10057 Debromoaplysiatoxin -3.5830002 1 1 1 1 1 1 1 Debromohymenialdisine 1 9475 1 1 1 1 1 Decoside 1 1 1 1 1 1 7070 Deethylatrazine 6379 1 1 1 1 1 1 Dehydroisoandrosterone 3-glucuronide 1 1 1 1 11823 1 1 Dehydropachyrrhizone 1 1 1 1 1 1 1 Delcosine 1 1 1 1 1 1 1 Deoxythymidine triphosphate (dTTP) -1.425 1 49939 1 1 1 1 1 Desmethyl fluvoxamine -2.951 1 1 1 1 1 1 5599 DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875 1 1 1 1 1 1 1 DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0) 1 1 1 1 1 1 1 Diallyl Trisulfide 1 1 1 1 1 1 1 Dibutyl succinate -1.5015 1 12310 1 1 1 1 1 Dichlorophene 13065 1 1 1 1 1 1 Dichlorophene -1.8540001 14271 1 1 1 1 1 1 Diclofop methyl -0.774 1 1 1 1 1 7349 1 Dicyclohexyl phthalate 1 1 1 1 1 1 1 Diethyl Oxalpropionate -2.7005 13677 1 1 1 1 1 1 Diethylstilbestrol 1 1 1 1 1 1 1 Diflufenican -0.98749995 1 1 1 1 1 1 1 Dihydroartemisinin 1 1 1 1 1 1 1 Dihydrocodeine-6-glucuronide 1 1 1 1 1 1 1 Dihydroisolysergic acid II -1.494 1 1 1 1 1 1 1 Dihydrojasmonic Acid, Methyl Ester -1.7295 1 1 1 1 1 22338 1 Dihydroxycarteolol M2 -2.7884998 1 1 1 1 1 1 1 Dimethyl sulfate -1.1625 1 1 1 54814 1 1 1 Dimethyldisulfide 1 1 1 1 1 1 1 Dinoterb -2.1529999 1 1 1 1 1 1 1 Dioxacarb -1.326 1 1 1 1 1 30059 1 Divostroside 1 1 1 1 1 1 1 Dyphylline 1 1 1 1 1 1 1 Dyphylline -3.3130002 1 1 1 1 1 1 1 E-64c 1 14767 1 1 1 1 1 ecdysone palmitate 1 1 11561 1 1 1 1 Embigenin 2''-(2'''-acetylrhamnoside) 1 1 1 1 1 1 1 Enalkiren 1 1 1 1 1 1 1 Enicoflavine 1 5835 1 1 1 1 1 Ent-afzelechin-7-O-beta-D-glucopyranoside 1 1 1 1 1 1 1 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115 1 1 1 1 1 1 1 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998 1 1 1 1 1 1 12428 Epimedoside 1 1 1 1 1 1 1 Epimedoside A 1 1 1 1 1 1 1 Epimedoside A -3.2555 1 1 1 1 1 1 1 Ethacrynic acid M1 1 1 1 1 17733 1 1 Ethionamide 1 1 1 1 334585 1 1 Ethofumesate 1 1 1 1 1 1 1 Ethyl Oxalacetate 1 1 1 1 1 1 1 Ethyl syringate 1 1 1 1 1 1 1 Euchrenone b3 1 1 1 1 1 1 13975 Euphornin 24858 1 1 1 1 1 1 Euphornin -1.4065 5935 1 1 1 1 1 1 F4-Neuroprostane (7-series) 1 1 1 1 1 1 1 Faropenem 1 1 1 1 1 1 1 Felbamate monocarboxylate 1 8978 1 1 1 1 1 Ferimzone 1 1 1 1 1 1 1 Filicin 1 1 1 1 1 1 7496 FK463 1 1 1 1 1 1 6186 flumethasone pivalate -2.0745 1 1 1 1 1 1 1 Fluorofelbamate 1 1 1 1 1 1 1 Fluphenazine (further oxidation of piperazine ring) 1 1 1 1 1 1 7627 Fluticasone 17-carboxylic acid 1 1 1 1 1 1 1 Flutolanil 1 1 1 1 1 1 1 Formimino-L-glutamic acid -2.1475 1 139147 1 1 1 1 1 Formimino-L-glutamic acid -2.313 1 89317 1 1 1 1 1 Furafylline -6.058 1 1 1 1 1 1 1 Furamizole 1 1 1 7860 1 1 1 Furfural diethyl acetal 29473 1 1 1 1 1 1 Furfural diethyl acetal -1.7055 38745 1 1 1 1 1 1 Furfural diethyl acetal -2.4085002 51312 1 1 1 1 1 1 Furocaespitane 1 1 1 1 1 1 1 Fusicoccin H 1 1 1 1 1 1 1 Futalosine 1 1 1 1 1 1 1 Galactinol dihydrate -5.777 1 1 1 22888 1 1 1 Galactitol 1-phosphate 1 8794 1 1 1 1 1 geodisterol-O-sulfite 1 1 1 1 1 1 8698 Ginkgolide C 1 1 1 1 1 1 1 Gln Thr Glu 1 1 1 1 1 1 1 Gln Trp Lys 1 1 1 1 1 1 1 Glu Gln Ile 1 1 1 1 1 1 1 Glu Glu Arg 1 1 1 1 1 1 1 Glu Leu Trp 1 1 1 1 1 1 1 Glu Trp Trp 1 1 1 1 1 1 1 Glucocheirolin 1 1 1 1 1 1 13641 Glucohirsutin 1 1 1 1 1 1 1 Glycyl-L-leucine -6.7135 1 1 1 1 1 1 1 Goitrin 1 1 1 1 1 1 1 Grepafloxacin glucuronide -3.035 1 1 1 1 12364 1 1 GYKI 52895 1 1 1 1 1 1 6256 Heudelottin C 1 1 1 1 1 1 1 Hexacosanedioic acid 1 1 1 1 1 1 1 Hippurin-1 1 1 1 1 1 1 11593 His Arg Arg 1 1 1 1 5664 1 1 Homaline 1 1 1 1 1 1 1 Homaline -5.9490004 1 1 1 1 1 1 1 Homatropine -1.339 1 1 1 1 1 1 1 Hyaluronic acid 1 1 1 1 1 1 1 Hydrocortisone butyrate propionate -1.259 1 1 1 1 13771 1 1 Hydroxyibuprofen -1.5834999 1 1 1 1 1 1 6135 Hypercalin B 1 1 1 1 1 1 6219 Hypotaurocyamine 1 1 1 1 1 1 24559 Ile Val Trp 1 1 1 1 1 1 1 Ile-HoPhe-OH 1 1 1 1 1 1 1 Ile-lle-OH 1 1 1 1 1 1 13280 Indole-3-carboxaldehyde -4.4820004 1 1 1 1 1 1 1 Ingenol 3,20-dibenzoate -3.257 1 1 1 1 1 1 1 Iprobenfos 1 1 1 1 1 1 8511 Isodalbergin 1 1 1 1 1 1 1 Isodalbergin -1.199 1 1 1 1 1 1 1 Isoguanosine -2.4029999 1 1 1 1 1 1 1 Isorhamnetin 3-gentiotrioside 1 1 1 1 1 1 6294 JP104 1 1 1 1 1 1 1 JWH 018 6-methoxyindole analog 8739 1 1 1 1 1 1 Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside) 1 1 1 1 1 8265 1 Kalbreclasine 1 1 1 1 1 1 1 Kanokoside C 1 1 1 8245 1 1 1 Kanokoside C -1.0735 1 1 1 1 1 1 9618 Khellin 1 1 1 1 1 1 1 Kurilensoside J 1 1 1 1 1 1 1 Kurilensoside J -1.8994999 1 1 1 1 1 1 1 Kurilensoside J -3.255 1 1 1 1 1 1 1 Kurilensoside J -3.256 1 1 1 1 1 1 1 Lactone of PGF-MUM 1 1 1 1 1 1 1 Lanceotoxin A 1 1 1 1 1 1 13193 Lanceotoxin B 1 1 1 1 1 1 36085 Lanceotoxin B -2.429 1 1 1 1 1 1 16308 Lanceotoxin B -2.6065001 1 1 1 16092 1 1 1 Landomycin D 1 1 1 1 1 1 1 Lathyrine 1 1 1 1 1 12206 1 Lathyrine -5.696 1 1 5993 1 1 1 1 Leu Ala 1 1 1 1 1 1 1 Leukotriene E4 methyl ester 1 1 1 1 5312 1 1 LFM-A13 1 1 1 1 1 1 1 L-Homoserine lactone -5.675 1 1 1 1 1 1 1 Lipoxin E4 1 1 1 1 1 1 27559 Lisuride -0.8995 1 1 1 1 1 10885 1 lithocholic acid sulfate -1.1495 1 5298 1 1 1 1 1 L-Olivosyl-oleandolide 1 1 1 1 1 1 1 Lophotoxin 1 1 1 1 1 1 1 L-threo-3-Methylmalate 1 1 12930 1 1 1 1 Lunarine 1 1 1 1 1 1 5111 L-Urobilinogen -2.1114998 1 1 1 1 1 1 1 Lusitanicoside 1 1 1 1 1 1 1 Mallotophenone 1 6739 1 1 1 1 1 Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside) 1 1 1 1 1 1 1 MC-5127 1 1 1 1 10855 1 1 Melampodin A 1 11041 1 1 1 1 1 Melezitose 1 1 1 1 1 1 1 Mephenesin -1.5735 1 1 1 1 1 1 1 Met Trp 13486 1 1 1 1 1 1 Met-Asn-OH 1 1 1 1 1 1 1 Methazole 1 1 1 1 1 1 1 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate 1 1 1 1 1 1 1 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996 1 1 1 1 1 1 1 Methyl Gamboginate 1 1 1 1 1 1 1 Metyrapol 1 1 1 1 1 1 1 MG(0:0/20:3(8Z,11Z,14Z)/0:0) 7746 1 1 1 1 1 1 MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27 1 1 1 1 21286 1 1 MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- 1 1 1 1 1 1 1 MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 1 1 1 1 1 1 1 MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555 1 1 1 1 1 1 1 Milrinone 1 1 1 1 1 1 8867 Mitragynine 1 1 1 1 1 1 1 Moexipril 1 1 1 1 15093 1 1 Mollupentin 1 1 1 1 1 1 1 monodesmethyl chlorpheniramine 1 1 1 1 1 1 1 Monomethyl sulfate 1 1 1 1 1 1 1 Montanin 1 1 1 1 1 7587 1 Mycalamide A 1 1 1 1 21851 1 1 Myristic Acid Alkyne 1 1 1 1 1 1 1 N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite) 1 1 1 1 1 1 1 N,N-Dihydroxy-L-tyrosine 1 1 1 1 1 1 1 N2-(D-1-Carboxyethyl)-L-lysine 1 1 1 1 1 1 1 N2,N5-Dibenzoyl-L-ornithine 1 1 1 1 1 1 11792 N2-Acetyl-L-aminoadipate -6.0755 1 18149 1 1 1 1 1 N-Acetyl-9-O-lactoylneuraminic acid 1 1 1 1 1 1 1 N-Acetyl-L-2-amino-6-oxopimelate 1 7200 1 1 1 1 1 N-Acetyl-leu-leu-tyr-amide 1 1 1 15416 1 1 1 N-Acetylsulfadiazine 1 1 1 1 1 1 1 Nap-Nap-OH 1 1 1 1 1 1 1 n-Butyl-2-cyanoacrylate 1 1 1 1 1 1 5599 N-Desmethyltolmetin 1 1 1 1 1 7214 1 N-Feruloylglycine 1 1 1 8036 1 1 1 Nigakilactone M 1 1 1 1 1 14882 1 Nimustine 1 1 1 1 5044 1 1 Nitrotyrosine -0.7335 1 1 1 1 1 7022 1 Nitrovin 1 1 1 15555 1 1 1 N-Nitrosoproline -1.4154999 1 26677 1 1 1 1 1 NU 7026 10737 1 1 1 1 1 1 Nystatin A1 1 1 1 1 1 1 1 o-Benzosemiquinone 1 1 1 1 1 1 12414 o-Hydroxyatorvastatin (Glucoronide_2) 1 1 1 1 1 1 9725 Orotidine -1.119 1 1 1 1 1 1 1 Ouabain 1 1 1 1 1 1 1 Paeonolide 1 1 1 1 1 1 1 Pandaroside A 1 1 1 1 1 1 1 Pandaroside A -1.4645 1 1 1 1 1 1 1 Pantetheine 1 1 1 1 22299 1 1 Patulin 1 1 1 1 1 1 8302 Pectenotoxin 1 1 1 1 1 1 1 1 Penicillic acid 1 1 1 1 1 1 1 Pentadecyl oleate 1 14427 1 1 1 1 1 Pentetic acid 14557 1 1 1 1 1 1 Perindoprilat lactam A -1.6065 1 1 1 1 1 1 1 Permethrin 1 1 1 1 1 1 1 PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) 1 1 1 1 1 1 1 Phe Gln Glu 1 1 1 1 7424 1 6119 Phe Phe Arg 1 1 1 1 1 1 1 Phe Phe Ile 1 1 1 24238 1 1 1 Phenyl beta-D-glucopyranoside 1 1 1 1 1 1 1 Phosphoenol-4-deoxy-3-tetrulosonate 1 1 1 1 1 1 1 Phosphoribosylamine 1 1 1 1 1 1 1 p-Hydroxygliquidone 1 1 1 1 1 1 1 p-Hydroxyphenylacetothiohydroximate 1 1 1 1 1 1 16122 Phytuberin -2.4895 1 1 1 1 1 1 1 PI(16:0/18:2(9Z,12Z)) 1 1 1 1 1 1 1 PI(P-18:0/0:0) 1 1 1 1 1 1 18064 Pinnasterol 1 1 1 1 1 1 1 PIP(16:1(9Z)/18:0) 1 1 1 1 1 1 1 Pivalic acid 1 1 1 1 1 1 1 Poly-g-D-glutamate 1 1 1 1 1 1 1 Pongamoside C 1 1 1 1 1 1 1 Precorrin 1 1 1 1 1 1 1 1 Pregnanolone sulfate 1 1 1 1 1 1 1 Prenyl-L-cysteine 1 1 1 1 1 1 1 Pro Pro Met 1 9166 1 1 1 1 1 Pro Trp Gly 1 1 1 1 1 1 1 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745 1 1 1 1 1 1 1 Propanil 1 1 1 1 1 1 22239 Protionamide sulfoxide 1 1 1 1 1 1 1 protoporphyrin IX 1 1 1 1 1 1 1 PS(16:0/0:0) 1 1 1 1 1 1 1 Pterosterone -1.2585 1 1 1 1 1 1 1 Pterosterone -1.836 1 1 1 1 1 1 1 Ptilosaponoside B -2.6065001 1 1 1 15191 1 1 1 Ptilosaponoside B -3.2535 1 1 1 1 1 1 1 Pyributicarb 1 1 1 1 1 1 1 Pyrimethamine-1-N-Oxide 1 20895 1 1 1 1 1 Quercetagetin hexamethyl ether 1 13086 1 1 1 1 1 Quercetin 3-glucuronide-3'-sulfate 1 1 1 1 1 1 1 Quizalofop 1 9581 1 1 1 1 1 R207910 1 1 1 1 1 1 1 Ranunculin -2.1634998 1 1 1 1 1 1 1 Resiniferatoxin 1 1 1 1 1 1 6911 Rosavin -0.967 1 1 1 1 1 1 1 Sarmentoside B 1 1 1 9925 1 1 1 Sarothralin 1 1 1 1 1 1 1 Scandoside methyl ester 1 1 1 1 1 1 1 Se-Adenosylselenohomocysteine -2.7955 1 1 1 1 1 1 1 sec-o-Glucosylhamaudol -1.6665001 1 39862 1 1 1 1 1 sec-o-Glucosylhamaudol -3.1729999 1 1 1 1 1 1 1 Ser Arg 5280 10807 1 1 1 1 1 Ser His His 1 7470 1 1 1 1 1 Sertraline 1 1 1 1 1 1 1 S-Formylmycothiol 12312 1 1 1 1 1 1 Simplexin 1 1 1 1 1 1 1 Simvastatin-6'-carboxylic acid 37216 1 1 1 1 1 1 Sinapic acid 1 1 1 1 1 1 1 sn-3-O-(geranylgeranyl)glycerol 1-phosphate 1 1 1 1 1 1 1 Steryl sulfate 1 1 1 1 1 1 1 Sulfanilamide 1 1 1 1 1 1 1 Syringolin A 1 1 5836 1 1 1 1 Tauroursocholic acid -1.6835 1 1 1 1 1 1 1 Tauroursocholic acid -3.6415 1 1 1 1 1 1 1 Tauroursocholic acid -4.2625 1 1 1 1 1 1 1 Tauroursocholic acid -4.4245 1 1 1 1 1 1 1 Tecnazene 1 1 1 1 6285 1 6814 Tenovin-6 1 1 1 1 1 1 1 Tephrowatsin B 1 1 1 1 1 7771 1 Terbinafine metabolite glucuronide 1 1 1 1 1 1 1 Thiamethoxam 1 18967 1 1 1 1 1 Thiopurine 1 1 1 1 1 1 16547 Thonningianin B -1.174 1 1 1 1 12802 1 1 Thr Leu 1 1 1 1 1 1 1 Tiapride 1 1 1 1 1 1 1 Totarol-19-Carboxylic Acid 1 1 1 1 1 1 1 Transfluthrin 1 1 1 1 1 1 1 TRIBOA -5.6965 1 1 1 1 1 1 1 Trichostatin A 1 1 7180 1 1 1 1 Tridiphane 1 1 1 1 1 1 1 Triflumizole 1 1 1 1 1 1 1 Trp Trp Asp 1 1 1 1 1 1 6741 Trp Tyr Phe -1.2625 1 1 1 1 1 1 1 Tylosin 1 1 1 1 1 1 1 Tylosin -1.0955 1 1 1 1 1 1 1 Tyr Tyr Phe 1 1 1 1 1 1 1 Tyr Tyr Pro -2.411 1 1 1 1 1 1 1 Tyr Tyr Trp -1.5255 1 1 1 1 1 1 1 Tyrindoxyl sulfate 1 1 1 1 1 1 1 TyrMe-Nap-OH 1 1 1 1 1 1 1 Tyr-Met-OH 1 1 1 1 1 1 21978 UDP-alpha-D-galacto-1,4-furanose 10142 1 1 1 1 1 1 Unoprostone isopropyl ester -1.4015 6139 1 1 1 1 1 1 Uplandicine 1 1 1 1 1 1 1 Uracil mustard -1.5534999 1 7420 1 1 1 1 1 Usambarensine 1 1 1 1 1 1 1 Val Asn Asp 1 1 1 1 1 1 10911 Valacyclovir 1 1 1 1 1 1 1 Vernodalol 1 1 1 1 1 1 6804 Wightin -2.4559999 1 1 1 1 1 1 1 Xipamide 1 1 1 1 1 1 16412 Xipamide O-glucuronide 1 1 1 1 1 1 1 (-)-Asbestinine 2 1 1 1 1 1 1 1 (-)-Deltoin 1 1 1 1 1 1 1 (-)-Fusicoplagin A -1.483 7880 1 1 1 1 1 1 (+)-Eudesmin -0.993 1 1 1 1 1 1 18404 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol 1 1 1 1 1 1 8101 (10S)-Juvenile hormone III acid diol -1.532 1 1 1 1 1 1 1 (1R,4R)-Dihydrocarvone 1 1 1 1 1 1 1 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate 1 1 1 1 1 1 1 (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate 1 1 1 1 1 1 1 (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) 1 1 1 1 1 1 1 (2S)-2-Phospholactate 1 1 24340 1 1 1 1 (3R)-3-isopropenyl-6-oxoheptanoic acid -1.39 1 1 1 1 1 1 1 (3R)-3-isopropenyl-6-oxoheptanoic acid -1.867 1 1 1 1 1 1 1 (4S)-4,5-Dihydroxypentan-2,3-dione -6.062 1 1 1 1 1 1 1 (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 1 1 1 1 1 1 1 (E)-2-(Methoxycarbonylmethyl)butenedioate -2.877 1 1 1 1 1 1 1 (N-Sulfoindol-3-yl)methylglucosinolate 1 1 1 1 1 1 1 (R)-2,3-Dihydroxypropane-1-sulfonate 1 1 1 1 1 1 1 (S)-2-Ethyl-3-hydroxypropionic acid 1 1 1 1 1 1 1 (S)-ACPA -0.738 1 1 1 1 1 19198 1 (S)-beta-Methylindolepyruvate 1 1 1 1 1 1 1 (ѩ15-HEDE 1 1 1 1 1 1 1 (ѩ-Goniothalesdiol -1.575 1 1 1 1 1 1 1 (ѩ-Naringenin 1 1 1 1 1 1 1 ?-Hexalactone 1 1 1 1 1 1 1 1(3)-glyceryl-PGH2 -3.342 1 1 1 1 1 1 1 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 1 1 1 1 1 1 1 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate 1 1 1 1 1 1 1 1,2-Dihydroxynaphthalene-6-sulfonate 1 1 1 1 1 1 1 1,3,5-Trimethoxybenzene -2.024 1 1 1 1 1 1 1 10,15-Octadecadienoic acid, 9,12,13-trihydroxy- 1 1 1 1 1 1 1 1002.4004@7.095 1 1 1 1 1 1 1 1018.2282@1.009 1 1 1 1 1 1 1 102.929@1.188 1 1 1 1 1 1 1 1020.2166@5.994 1 1 1 1 1 1 1 1025.9343@1.432 1 1 1 1 1 1 1 103.9737@2.159 1 1 1 1 1 1 1 1032.3252@5.677 1 1 1 1 1 1 1 1046.2462@1.01 1 1 1 1 1 1 1 1056.9042@2.404 1 7577 1 1 1 1 1 106.9174@2.177 1 1 1 1 1 1 1 1062.179@1.017 1 1 1 1 1 1 1 1072.8252@5.715 1 1 1 1 1 1 1 1078.0288@2.27 1 7233 1 1 1 1 1 1079.529@2.32 1 1 1 1 1 1 1 1080.0225@2.37 1 1 1 1 1 1 1 10-Desacetyltaxuyunnanin C 1 1 1 1 1 1 1 10-Hydroxydihydrosanguinarine 1 1 1 1 1 1 1 1100.3119@5.687 1 1 1 10354 1 1 1 1106.0288@2.279 1 1 1 1 1 1 1 1120.4888@5.694 1 1 1 1 1 1 1 1120.822@5.694 1 1 1 1 1 7799 1 1134.1387@5.695 1 1 1 1 1 1 1 1141.5846@5.767 1 1 1 1 1 1 1 1143.1517@5.707 1 1 1 1 1 1 1 1157.5647@5.774 1 1 1 1 1 1 5706 1164.4551@7.549 1 1 1 1 1 1 1 1168.3007@5.694 1 1 1 1 1 1 1 117.93@1.198 1 1 41436 1 1 1 1 1186.0302@2.309 1 1 1 1 1 1 1 1189.9208@1.433 1 1 1 1 1 1 1 119.0093@2.163 1 1 1 1 1 1 1 1190.5258@5.767 1 1 1 1 1 1 1 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -1.213 1 1 1 1 1 1 1 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one 5945 1 1 1 1 1 1 11beta-Hydroxyprogesterone 1 1 1 1 1 1 5612 11-lauroleic acid -1.174 1 1 1 1 1 1 1 11-lauroleic acid -1.35 1 1 1 1 1 1 1 1208.7972@5.67 1 1 1 1 1 1 1 1222.4958@7.565 1 1 1 1 1 1 1 1223.5421@5.768 1 1 1 1 1 1 1 1224.7811@5.678 1 1 1 1 1 1 1 1236.287@5.694 1 1 1 1 1 1 1 1247.1113@5.706 1 1 1 1 1 1 1 1247.4497@5.688 1 1 1 1 1 1 1 1255.7728@1.001 1 1 1 1 1 1 1 1264.4819@5.779 1 1 1 1 1 1 5637 1265.305@1.008 1 1 1 1 1 1 1 1265.4825@5.774 1 1 1 1 1 1 1 1266.3062@1.007 1 1 1 1 1 1 1 1270.1111@5.69 1 1 1 1 1 1 1 1273.484@5.771 1 1 1 1 1 1 1 1275.482@5.767 1 1 1 1 1 1 1 1279.4594@5.682 1 1 1 1 1 1 1 128.9519@2.229 1 1 1 1 1 1 1 1292.4366@5.675 1 1 1 1 1 1 1 12-Hydroxybenzo[a]pyrene 1 1 1 1 1 1 1 12-Hydroxydihydrochelirubine 1 1 1 1 1 1 1 12-Hydroxyergometrine 1 1 1 1 1 1 1 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid 1 1 1 1 1 1 1 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid 1 1 1 1 1 1 1 13,14-dihydro-15-keto-tetranor PGF1? 1 1 1 1 1 1 1 1315.7689@5.686 1 1 1 1 1 1 1 1318.5369@2.304 1 1 1 1 1 1 1 1319.0397@2.198 1 1 1 1 1 1 1 132.0142@2.148 1 1 1 1 1 1 1 1320.1102@5.7 1 1 1 1 1 1 1 1320.5303@2.321 1 1 1 7602 1 1 1 1322.0302@2.381 1 1 1 1 1 1 1 1324.4486@5.671 1 1 1 1 1 1 1 1328.0339@2.192 5563 1 1 1 1 1 1 1329.0336@2.305 1 1 1 1 1 6479 1 1329.2427@2.321 1 1 1 6158 1 1 1 133.9081@2.153 1 1 1 1 1 1 15272 133.9083@2.461 1 1 1 1 1 1 1 133.9523@2.329 1 1 1 1 1 1 1 1330.0361@2.308 1 1 1 1 1 1 1 1333.4688@5.774 1 1 1 1 1 1 1 1338.2665@5.698 1 1 1 1 1 1 1 1341.4635@5.77 1 1 1 1 1 1 1 1344.0479@2.178 1 1 1 1 1 1 1 1344.539@2.27 1 1 1 1 1 1 1 1347.0386@2.328 1 1 1 1 1 1 1 135.8882@1.189 1 1 1 52125 1 1 1 135.8937@1.192 1 1 47820 1 1 1 1 135.9693@7.244 1 1 1 1 1 1 1 1351.7808@5.716 1 1 1 1 1 1 1 1353.0405@2.243 1 1 1 1 1 1 1 1356.4603@5.768 1 1 1 1 1 1 1 1357.4427@5.774 1 1 1 1 1 1 1 136.9782@0.753 1 1 1 1 1 1 1 137.8991@1.127 1 1 1 1 1 1 1 1370.1105@5.691 1 1 1 1 1 1 1 1371.0457@2.245 1 1 1 1 1 1 1 1371.541@2.2 1 1 1 1 1 1 5553 1375.038@2.213 1 1 5563 1 1 1 1 1379.5457@2.237 1 1 1 7693 1 1 1 1380.5419@2.179 1 1 1 1 1 1 1 1382.5334@2.275 1 1 1 1 1 1 1 1383.7573@5.688 1 1 1 1 1 1 1 1384.8167@2.327 1 1 1 1 1 1 1 1387.0433@2.219 1 1 1 1 1 7408 1 1388.0977@5.692 1 1 1 1 1 1 1 139.9729@13.424 1 1 1 1 1 1 1 1392.0668@2.207 1 1 1 1 1 1 1 1394.042@2.21 1 1 1 1 1 1 1 1397.0438@2.35 1 1 1 1 1 1 1 1397.0483@2.198 1 1 1 1 1 1 1 1398.5469@2.188 1 1 1 1 1 1 1 1399.5428@2.347 1 1 1 1 1 1 1 1400.5414@2.218 1 1 1 1 5120 1 1 1405.753@5.676 1 1 1 1 1 1 1 1406.4211@5.685 5640 1 1 1 1 1 1 141.887@2.117 1 1 1 1 1 1 1 1410.7943@2.32 1 1 1 1 1 1 1 1410.8059@2.169 1 1 1 1 1 1 1 1411.0485@2.163 1 1 1 1 1 1 1 1411.7917@2.257 1 1 1 8153 1 1 1 1414.2881@2.325 1 1 1 1 1 1 1 1414.7972@2.355 1 1 1 1 1 1 1 1415.4331@5.693 1 1 1 1 1 1 1 1415.8469@2.369 1 1 1 1 1 1 1 1416.2828@2.324 1 1 1 1 1 1 1 1417.2643@2.333 1 1 5961 1 1 1 1 1419.7523@1.127 1 1 1 1 1 1 1 142.9433@1.248 1 1 1 1 1 1 1 1425.0446@2.206 1 1 1 1 1 1 1 1425.5437@2.313 1 1 1 1 1 1 1 1426.0458@2.171 1 1 1 1 1 1 1 1426.2893@2.386 1 1 1 1 1 1 5616 1426.2931@2.199 1 1 1 1 1 1 5378 1426.5428@2.252 1 1 1 1 1 1 1 1427.0438@2.261 1 1 1 1 1 1 1 1428.0417@2.173 1 1 1 1 1 1 1 1428.5411@2.253 1 1 1 1 10816 1 1 1429.0388@2.381 1 1 1 1 1 1 1 1432.6813@1.013 1 1 1 1 1 1 1 1433.4198@5.686 1 1 1 1 1 1 1 1439.746@5.678 1 1 1 1 1 1 1 1451.7401@5.683 1 1 1 1 1 1 1 1460.712@1.105 1 1 1 1 1 1 1 1461.0897@5.696 1 1 1 1 1 1 1 147.9308@6.937 1 1 1 1 1 1 1 1473.7418@5.672 1 1 1 1 1 1 1 1477.4069@5.778 1 1 1 1 1 1 5957 1480.7474@5.7 1 1 1 1 1 1 1 1487.7596@5.707 1 1 1 1 1 1 1 1519.7325@5.705 1 1 1 1 1 5509 1 1522.7362@1.01 1 1 1 1 1 1 1 1528.743@5.675 1 1 1 1 1 1 1 1542.0586@5.706 1 1 1 1 1 1 6065 155.9528@1.846 1 1 1 1 1 1 1 156.873@2.523 1 1 1 39876 1 1 1 1569.3956@5.695 1 1 1 1 1 1 1 158.0038@1.114 1 1 1 1 1 1 1 159.8524@2.348 1 1 1 1 1 1 1 15-HETE-G -1.35 11352 1 1 1 1 1 1 15-HETE-G -1.408 6578 1 1 1 1 1 1 1609.7174@5.676 1 1 1 1 5811 1 1 1619.3981@5.688 1 1 1 1 1 1 1 1642.0564@5.707 1 1 1 1 1 1 1 1643.7104@5.697 1 1 1 1 1 1 1 1655.3733@5.691 1 5596 1 1 1 1 1 1664.7155@5.704 1 1 1 1 1 5310 1 16-Feruloyloxypalmitate 1 1 1 1 1 1 1 177.8448@2.362 1 1 13331 1 1 1 1 177.8646@2.446 1 1 1 1 1 1 1 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502 1 1 1 1 1 1 1 17-hydroxyandrostane-3-glucuronide -1.257 1 1 1 1 9230 1 1 17-hydroxyandrostane-3-glucuronide -2.176 1 1 1 1 1 1 1 17-trifluoromethylphenyl trinor PGF2? methyl ester 1 1 1 1 1 1 1 180.8916@7.642 1 1 1 1 1 1 1 183.8737@2.365 1 1 5698 1 1 1 1 18-Oxocortisol 1 1 1 1 1 1 5071 18-oxo-Resolvin E1 -1.349 1 1 1 1 1 1 1 192.824@2.09 1 1 1 1 1 1 1 192.824@2.159 1 1 1 1 1 1 1 192.8242@2.349 1 1 1 1 1 1 1 195.9134@0.917 5258 1 1 1 1 1 1 196.8182@2.395 1 1 1 1 1 1 1 197.9118@6.648 1 1 1 1 1 1 1 197.9727@3.097 1 1 1 1 1 1 1 199.0823@5.955 1 1 1 1 1 1 1 19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate 1 1 1 1 9209 1 1 1'-Acetoxyeugenol acetate -1.572 1 1 1 1 1 1 1 1-Caffeoyl-beta-D-glucose 1 1 1 1 1 1 1 1-Caffeoyl-beta-D-glucose -1.53 1 1 1 1 1 1 1 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate 1 1 1 1 1 1 1 1H-Imidazole-4-methanol 1 1 10364 1 1 1 1 1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI) 1 1 1 1 5072 1 1 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile 1 1 1 1 1 1 1 2-(beta-D-Glucosyl)-sn-glycerol 1 1 1 1 1 1 1 2-(beta-D-Glucosyl)-sn-glycerol -3.586 1 1 1 1 1 1 1 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904 1 1 1 1 1 1 1 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016 1 1 1 1 1 1 1 2-(N-morpholino)ethanesulfonic acid -3.325 1 1 1 1 1 1 1 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile 1 1 1 1 1 1 1 2,3',4,4',5'-Pentachlorobiphenyl 1 1 1 1 1 1 1 2',3',5'-triacetyl-5-Azacytidine -3.229 1 1 1 1 1 1 1 2,3-di-0-hexanoyl-alpha-glucopyranose 1 1 1 1 1 1 1 2,3-Dihydroxy-6,7-Dichloroquinoxaline 1 1 1 1 1 10557 1 2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421 1 1 1 1 1 1 1 2,3-Dinor-6-keto-prostaglandin F1 a 1 1 1 1 14893 1 1 2,4-Diamino-6,7-dimethoxyquinazoline 1 1 1 1 1 1 1 2,4-DP -2.835 1 1 1 1 1 1 1 2',5'-Dichloro-2-biphenylol -0.928 1 15172 1 1 1 1 1 2',5'-Dichloro-2-biphenylol -2.301 1 1 1 1 1 1 1 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29 1 1 1 1 1 1 1 200.8126@2.169 1 1 1 1 1 1 1 200.8216@1.028 1 1 1 1 1 1 1 200.8885@0.771 1 1 1 1 1 1 1 201.8662@0.969 1 1 1 1 1 1 1 201.8662@1.383 1 1 1 1 1 1 1 201.8663@1.788 1 1 1 1 1 1 1 201.8663@1.99 1 1 1 1 1 1 1 201.8664@1.757 1 1 1 1 1 1 1 202-791 1 1 1 1 1 1 8198 203.9365@5.681 1 1 1 9113 1 1 1 208.8433@2.093 1 1 1 1 1 1 1 217.9522@0.915 1 1 1 1 1 1 1 21-Hydroxydydrogesterone glucoronide 1 1 1 1 1 1 1 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol 1 1 1 1 1 1 1 220.8531@2.148 1 1 1 1 1 1 1 222.9356@2.004 1 1 1 1 6780 1 1 224.9074@2.447 1 1 1 1 1 1 1 225.0158@2.149 1 1 1 1 1 5659 1 226.0829@1.101 1 1 1 1 1 1 1 235.8271@0.971 1 1 1 1 1 1 1 235.8271@1.347 1 1 1 1 1 1 1 235.8273@2.573 1 1 1 1 1 1 1 235.996@0.919 1 1 1 1 1 1 1 239.9203@7.666 1 1 1 1 1 1 1 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol -1.181 1 1 1 1 1 1 1 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 1 1 1 1 1 1 1 240.1143@1.717 1 1 1 1 1 1 1 242.8683@0.77 1 1 1 1 1 1 1 249.9292@0.87 1 1 1 1 1 1 1 256.8174@1.19 1 1 1 32651 1 1 1 256.8296@1.125 1 1 1 1 1 1 1 256.8296@1.569 1 1 1 1 1 1 1 257.9921@1.674 1 1 1 6372 1 1 1 258.8149@1.189 1 1 1 1 1 1 1 258.8265@1.567 1 1 1 1 1 1 1 258.8266@2.386 1 1 1 1 1 1 1 263.9836@5.691 1 1 1 1 1 1 1 264.86@2.112 1 1 1 1 1 1 1 26-Hydroxybrassinolide -1.552 1 1 1 1 1 1 1 270.9479@1.249 1 1 1 1 1 1 14513 275.9651@7.227 1 1 1 1 1 1 1 278.8354@7.652 1 1 1 1 1 1 1 279.9456@2.162 1 1 1 1 1 1 1 281.9459@13.319 1 1 1 1 1 1 1 287.9766@2.139 1 1 1 1 1 1 1 292.9388@1.211 1 1 1 1 1 1 1 293.9328@1.214 1 1 1 1 1 1 1 295.8388@7.707 1 1 1 1 1 1 1 296.9371@1.017 1 1 1 1 1 1 1 2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976 1 9872 1 1 1 1 1 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727 1 1 1 1 1 1 1 2-Amino-2-deoxyisochorismate -1.108 1 1 1 1 1 1 1 2-amino-4'-hydroxy-Propiophenone -1.113 1 1 1 1 1 1 1 2-Benzothiazolesulfonamide 1 1 1 1 1 1 1 2-bromopalmitaldehyde 1 1 1 1 1 1 1 2-Chloro-1,1,2-trifluoroethyl ethyl ether 1 1 1 1 1 1 11093 2-Chloro-1,4-naphthoquinone 1 1 1 1 1 1 1 2-Chloro-1,4-naphthoquinone -1.19 1 1 1 1 1 1 1 2-Chloro-3-oxoadipate 1 1 1 9667 1 1 1 2-C-Methyl-D-erythritol 4-phosphate -2.861 1 1 1 1 1 1 1 2-Deoxy-2-dimethylamino-alpha-D-Glucose 1 1 1 1 1 1 1 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 1 1 1 1 1 1 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- 1 1 1 1 1 1 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- -2.161 1 1 1 1 1 1 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide 1 1 1 1 1 1 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone -2.381 1 1 1 1 1 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54 1 1 1 1 1 1 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201 1 1 1 1 1 1 1 2-hydroxy-4- (methylthio) butyric acid 1 1 1 1 1 1 1 2-hydroxy-4- (methylthio) butyric acid -2.397 1 1 1 1 1 1 1 2-Hydroxyisophthalic acid 1 1 1 1 1 1 1 2-methyl-dodecanedioic acid 1 1 1 1 1 1 1 2-methyl-dodecanedioic acid -1.712 1 1 1 1 1 1 1 2-methylene-4-oxo-pentanedioic acid 1 1 1 1 1 1 1 2-methylene-4-oxo-pentanedioic acid -2.064 1 1 1 1 1 1 1 2-Naphthalenesulfonic acid -1.341 1 1 1 1 1 1 1 2-O-a-L-Fucopyranosyl-galactose 1 1 1 1 1 1 1 2-O-Caffeoylglucarate 1 1 1 1 1 1 1 2-Oxo-4-hydroxy-5-aminovalerate 1 1 1 1 1 1 1 2-oxo-dodecanoic acid 1 1 1 1 1 1 1 3-(1-Carboxyvinyloxy)anthranilate -2.329 8662 1 1 1 1 1 1 3-(Hydrohydroxyphosphoryl)pyruvate 1 1 1 1 1 1 1 3,4,2',4',alpha-Pentahydroxychalcone 1 1 1 1 1 1 1 3,4',5-Trihydroxystilbene -1.107 1 1 1 1 1 1 1 3,5,7,8-Tetramethoxyflavone 1 1 1 1 1 1 1 3,6-Dideoxy-L-galactose 1 1 7514 1 1 1 1 3,6-dioxo-decanoic acid -2.341 1 1 1 1 1 1 1 3,7-Dimethyl-2E,6-octadienyl acetate -1.381 1 1 1 1 1 1 1 3,7-Dimethyl-2E,6-octadienyl acetate -1.434 1 1 1 1 1 1 1 3,7-Dimethyl-2E,6-octadienyl acetate -1.689 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381 1 1 1 1 1 1 1 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845 1 1 1 1 1 1 1 300.9156@2.002 1 1 1 1 8983 1 1 302.7763@1.025 1 1 1 1 1 15972 1 302.8358@2.121 1 1 1 1 1 1 1 303.9362@2.359 1 1 1 1 1 1 1 305.9465@13.401 1 1 1 1 1 1 1 305.9466@13.349 1 1 1 1 1 1 1 310.9607@3.436 1 1 5322 1 1 1 1 312.9761@2.398 1 1 1 1 1 1 1 316.8404@4.138 1 1 1 1 1 1 1 317.9161@0.918 1 1 1 1 1 1 1 323.9487@7.372 1 1 1 1 1 1 1 330.161@2.162 1 1 1 1 1 1 1 334.0142@2.313 1 1 1 1 1 1 1 334.9336@1.212 1 1 1 1 1 1 1 338.8035@7.751 1 1 1 1 1 1 1 351.8679@6.532 7210 1 1 1 1 1 1 367.9467@1.258 1 1 1 1 1 1 12029 368.9574@1.7 1 1 1 1 1 1 1 374.9253@1.633 14346 1 1 1 1 1 1 387.9465@7.23 1 1 1 1 1 1 1 391.8667@1.186 1 1 1 16264 1 1 1 391.9276@7.198 1 1 1 1 1 1 1 393.2359@1.308 1 1 1 1 1 1 1 395.8747@7.648 1 1 1 1 1 1 1 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 1 1 1 1 1 1 1 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443 1 1 1 1 1 1 1 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495 6525 1 1 1 1 1 1 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2 1 1 1 1 1 1 1 3-Amino-4,7-dihydroxy-8-chlorocoumarin 1 1 1 1 1 1 1 3b,16a-Dihydroxyandrostenone sulfate -0.891 1 1 1 1 1 1 1 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241 1 1 1 1 1 1 1 3-Deoxy-D-manno-octulosonate 8-phosphate 1 1 1 1 1 1 1 3-heptenal 1 1 1 1 1 1 1 3-hydroxy-dodecanedioic acid -1.114 1 1 1 1 1 1 5275 3-hydroxy-suberic acid -2.281 1 1 1 1 1 1 1 3-Isopropyl-3-butenoic acid -2.681 1 1 1 1 1 1 1 3-Isopropylcatechol -1.317 1 1 1 1 1 1 1 3-Keto-scyllo-inosamine 1 1 1 1 1 1 1 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime 1 1 1 1 1 1 13512 3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid 1 1 1 1 1 1 5272 3-methyl-adipic acid -1.839 1 1 1 1 1 1 22972 3-methyl-adipic acid -5.694 1 1 1 1 1 1 1 3-Methylfluoranthene 1 1 1 1 1 1 5121 3-methyl-tetradecanedioic acid -1.4 1 1 1 1 1 1 1 3-Sulfopyruvic acid 1 1 1 1 1 1 1 4-(1-piperazinyl)-1H-Indole 1 1 1 1 1 1 1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol 1 1 1 1 1 1 1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138 1 7368 1 1 1 1 1 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one 1 1 1 1 1 1 1 4,4'-Thiodianiline 1 1 1 1 1 1 5646 4,5'-Dimethylangelicin 1 1 1 1 1 1 1 4,7,10,13,16-Docosapentaynoic acid 1 1 1 1 1 1 1 4,7-dioxo-octanoic acid 1 1 1 1 1 1 1 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141 1 1 1 1 1 1 1 403.9325@2.236 1 1 1 5807 1 1 1 418.1318@6.053 1 1 1 1 1 1 1 423.9@7.217 1 1 1 1 5291 1 1 435.8789@8.398 1 1 1 1 1 1 1 444.8783@2.766 1 1 1 1 1 1 1 463.0052@2.117 1 1 1 1 1 1 1 473.2497@1.216 1 1 1 1 1 1 1 481.8477@6.068 1 1 1 1 1 1 1 486.0083@2.783 1 1 1 1 1 1 1 4-Acetamido-2-amino-6-nitrotoluene 1 1 1 1 1 1 1 4-Bromophenylthiourea 1 1 1 1 1 1 1 4-Chlorobiphenyl 1 1 1 1 1 1 1 4-Dedimethylamino-4-oxo-anhydrotetracycline 1 1 1 1 5780 1 1 4-Heptyloxyphenol 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone -2.0 1 1 1 1 1 1 1 4'-Hydroxy-5,7-dimethoxy-8-methylflavan 1 1 1 1 1 1 1 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside 1 1 1 1 1 1 5128 4'-Hydroxypenbutolol glucuronide -3.354 1 1 1 1 1 1 1 4-Hydroxyphenyllactic acid -1.547 1 1 1 1 1 1 1 4-Ketoretinoic acid glucuronide 1 1 1 1 1 1 1 4-Methylthiobutylthiohydroximate 1 1 1 1 1 1 1 4-Methylthiobutylthiohydroximate -1.182 1 1 1 5303 1 1 1 4-Methylumbelliferyl ?-D-glucuronide 1 1 1 1 1 1 1 4-octenal 1 1 1 1 1 1 1 4-Oxovalproic acid 1 1 1 1 1 1 1 4-Pentenoic acid, 3-oxo- -2.92 1 1 1 1 1 1 1 4-Pentenoic acid, 3-oxo- -6.056 1 10337 1 1 1 1 1 4-Propylphenol 1 1 1 1 1 1 1 4-Pyridoxic acid 1 1 1 1 1 1 1 4-Pyridylthioamide 1 1 1 1 1 1 1 4-Sulfobenzoate -1.839 1 1 1 1 1 1 1 4-Sulfobenzyl alcohol -2.237 1 1 5339 1 1 1 1 4-Sulfolactone -2.21 1 1 1 1 1 1 1 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone 1 1 1 1 1 1 6492 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone 1 1 1 1 1 1 1 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.608 1 1 1 1 1 1 1 5,7,2',3',4'-Pentamethoxyflavanone 1 6422 1 1 1 1 1 5,7,2',5'-Tetramethoxyflavanone -2.404 1 1 1 1 1 1 1 501.8513@5.788 1 1 1 1 1 1 1 504.0203@1.428 1 1 1 1 1 1 1 508.3084@1.34 1 1 1 1 1 1 1 509.0621@2.918 1 1 1 1 1 1 1 510.0339@1.11 1 1 1 1 1 1 1 527.8917@7.241 1 1 1 1 1 1 1 529.9185@1.425 1 1 1 1 1 1 1 53.9651@2.321 6049 1 1 1 1 1 1 532.1969@1.11 1 1 1 1 1 1 1 547.2195@1.689 1 1 1 1 1 1 1 554.8095@1.113 1 1 1 1 1 1 1 556.8556@1.43 1 1 1 1 1 1 1 561.4828@1.079 1 1 1 1 1 1 1 564.1814@1.34 1 1 1 1 1 1 1 567.1131@1.477 1 1 1 1 1 1 1 569.8388@5.794 1 1 1 1 1 1 1 572.3552@1.679 1 1 1 1 1 1 1 577.0537@1.425 1 1 1 1 1 1 1 578.0767@1.079 1 1 1 1 1 1 1 579.9621@1.425 1 1 1 1 1 1 1 585.1466@0.907 1 1 1 1 1 1 1 5-Acetylamino-6-formylamino-3-methyluracil -1.197 1 1 1 1 1 1 1 5a-Dihydrotestosterone sulfate -0.98 1 1 1 1 1 1 1 5-aminosalicyluric acid 1 1 1 1 1 1 1 5-Azacytidine 5'-diphosphate 1 1 1 1 1 1 1 5-Fluoromuconolactone -2.144 1 1 1 1 1 1 1 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 1 1 1 1 1 1 1 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -2.093 1 1 1 1 1 1 1 5-Hydroxycisapride 1 1 1 1 1 1 1 5-Hydroxyferulate 1 1 1 1 1 1 1 5-Hydroxyindol-2-carboxylic acid -2.229 1 1 1 1 1 1 1 5-Methyl-2-furaldehyde 1 1 1 1 1 1 1 5-O-Feruloylquinic acid -2.609 1 1 1 1 1 1 1 5-O-Feruloylquinic acid -2.848 1 1 1 1 6791 1 1 5-Phosphoribosylamine 1 1 1 1 1 1 1 5-Sulfosalicylic acid 1 1 1 1 1 1 1 6-(2-Chloroallylthio)purine -1.193 1 1 1 1 8663 1 1 6-(Allylthio)purine 1 1 1 1 1 1 1 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate 1 1 1 1 1 1 1 6,8-Dihydroxypurine -2.338 1 1 1 1 1 1 1 6?-Methylprednisolone Acetate -1.097 1 1 1 1 1 1 1 607.1736@1.693 1 1 1 1 1 1 1 608.1251@1.847 1 1 1 1 1 1 1 611.1799@1.11 1 1 1 1 1 1 1 617.9221@1.428 1 1 1 1 1 1 1 626.1238@1.113 1 1 1 1 1 1 1 631.308@1.469 1 1 1 1 1 1 1 632.0289@1.432 1 1 1 1 1 1 1 637.8267@5.788 1 1 1 1 1 1 1 642.0263@1.101 1 1 1 1 1 1 1 652.109@1.064 1 1 1 1 1 1 1 672.2803@2.183 1 1 1 1 1 1 1 690.199@1.43 1 1 1 1 1 1 1 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037 17494 1 1 1 1 1 1 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392 1 1 1 1 1 1 1 6-HydroxyKetanserin 1 1 1 1 1 1 7373 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 1 1 1 1 1 1 1 6k-PGF1alpha-d4 1 1 1 1 1 1 1 6-Methylthiopurine ribonucleotide 1 1 1 1 7039 1 1 6-Thiouric acid -1.289 1 1 1 1 1 1 25852 6-Thiouric acid -3.318 1 1 1 1 1 1 1 6Z,11Z-octadecadienoic acid 1 1 1 1 1 1 1 7,4'-Dihydroxy-8-prenylflavone 1 1 1 1 1 1 1 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid 1 1 1 1 1 1 1 724.1238@1.055 1 1 1 7228 1 1 1 731.1848@1.033 1 1 1 1 1 1 1 739.2207@1.425 1 13495 1 1 1 1 1 749.1629@1.039 1 1 1 1 1 1 1 766.1036@1.025 1 1 1 1 1 1 1 798.1645@1.03 1 1 1 1 1 1 1 7-Chlorokynurenic Acid 1 1 1 1 1 1 1 7-Deoxyloganate 1 1 1 1 1 1 1 7-Hydroxy-5,8,2'-trimethoxyflavanone 1 6858 1 1 1 1 1 7-Methylxanthine -3.438 1 1 1 1 7231 1 1 7-nonynoic acid -1.544 1 1 1 1 1 1 1 7-Oxoheptanoic acid -2.083 1 14078 1 1 1 1 1 80.9645@1.494 1 1 1 1 1 1 1 800.1389@0.673 1 1 1 1 1 1 1 82.9453@2.294 1 1 1 6972 1 1 1 823.1854@1.027 1 1 1 1 1 1 1 826.152@1.046 1 1 1 1 1 1 1 83.0371@0.896 1 1 1 1 1 1 1 838.0154@2.261 1 1 1 5631 1 1 1 838.1237@1.022 1 1 1 1 1 1 1 89.9326@2.427 1 1 1 1 1 1 1 89.9327@2.186 1 1 1 1 1 1 1 894.5211@1.695 1 1 1 1 1 1 1 898.0002@1.426 1 1 1 1 1 1 1 8-Demethyllatifolin 1 1 1 1 1 1 1 8-D-Olivosyl-landomycin -5.689 1 1 1 1 1 1 1 8-Hydroxyadenine 1 1 1 1 1 1 1 8-Hydroxyadenine -3.929 1 1 1 1 1 1 1 8-Hydroxypurine 1 1 1 1 1 1 1 8-Iodocatechin Tetramethyl Ether 1 7798 1 1 1 1 1 8-oxo-9,11-octadecadiynoic acid 1 1 1 1 1 1 1 8S-hydroxy-2E-Decene-4,6-diynoic acid 1 1 1 1 1 1 1 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol 1 1 1 1 1 1 1 90.9769@2.2 1 1 1 1 1 1 1 90.9771@2.271 1 1 1 1 1 1 1 90.9772@2.138 1 1 1 1 1 1 1 93.9356@2.381 1 1 1 1 1 1 1 940.4671@1.006 1 1 1 1 1 1 1 943.0239@2.373 1 1 1 1 1 1 1 943.2143@1.012 1 1 1 1 1 1 1 944.0211@2.38 1 1 1 1 1 1 1 944.5241@2.264 1 10227 1 1 1 1 1 95.9326@2.096 1 1 1 1 1 1 1 96.9598@0.953 1 1 1 1 1 1 1 962.4876@1.041 1 1 1 1 1 1 1 97.9278@2.422 1 1 1 1 1 1 1 97.9281@2.09 1 1 1 1 1 1 1 970.8449@5.721 1 1 1 1 1 1 1 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505 8793 1 1 1 1 1 1 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731 9440 1 1 1 1 1 1 9-hydroxy-16-oxo-hexadecanoic acid 1 1 1 1 1 1 1 9-hydroxy-16-oxo-hexadecanoic acid -1.517 1 1 1 1 1 1 1 9-hydroxy-hexadecan-1,16-dioic acid -2.198 1 1 1 1 1 1 1 Acamprosate -2.12 1 1 1 1 1 1 1 Acetic acid -2.748 1 1 1 1 1 1 1 Acetic acid -2.899 1 1 1 1 1 1 1 Adenine 1 1 1 1 1 1 1 Agavegenin A -1.162 1 1 1 8206 1 1 1 Ala Trp Ala 1 1 1 1 1 1 1 Ala Trp Arg 1 1 1 1 1 1 1 albendazole (V) 1 1 1 1 1 1 1 Allamandin 1 1 1 1 1 1 1 Allyxycarb 1 1 1 1 1 1 1 alpha-Antiarin 1 1 1 1 1 1 1 alpha-Fluoro-beta-alanine 1 1 1 1 1 1 1 alpha-Terthienyl 1 1 1 1 1 1 1 Alteichin 1 1 1 1 1 1 1 Alteichin -4.123 1 1 1 1 1 1 1 Amisulbrom 1 1 1 1 5273 1 1 AMPA 1 1 1 1 1 1 1 Anibine -6.026 1 1 1 1 1 1 1 Aralionine A 1 1 1 1 5562 1 1 Arg Glu Gly -2.217 1 1 1 1 1 1 1 Arg Trp Trp 1 6891 1 1 1 1 1 Argyrolobine -2.787 1 1 1 1 1 1 1 Argyrolobine -2.971 1 1 1 1 1 1 1 Artemetin 1 1 1 1 1 1 1 Asn Asp Tyr 1 1 1 1 1 1 1 Asn His Ile 1 1 1 1 1 1 1 Asp Phe Lys 1 1 1 1 1 1 1 Asp Pro Gln 1 1 1 1 1 1 1 Aspidinol -1.513 1 1 1 1 1 1 1 Asp-Lys-OH 1 1 1 1 1 1 1 Asp-Met-OH 1 1 1 5037 1 1 1 Auranofin 1 1 1 1 1 1 1 Bacterio-chlorophyll b 1 1 1 1 1 1 1 Baptifoline -2.954 1 1 1 1 1 1 1 Baptifoline -3.629 1 1 1 1 1 1 6659 Baptifoline -3.72 1 1 1 1 1 1 1 Barbatoflavan -1.032 1 1 1 1 1 1 1 bayogenin 3-O-cellobioside -1.045 1 1 1 1 1 1 1 Beclomethasone dipropionate -1.713 1 1 1 1 1 1 1 Benfuresate 1 1 1 1 1 1 1 Benodanil 1 1 1 1 1 1 1 Benoxacor -2.357 1 1 1 1 1 1 1 Benoxacor -2.492 1 1 1 1 1 1 1 Benquinox 1 1 1 1 1 1 1 Benzal chloride -7.327 1 1 1 1 1 1 1 Bestatin -3.302 1 1 1 1 1 1 1 Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol 1 1 1 1 1 6265 1 beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol 1 1 1 1 1 1 1 beta-Snyderol 1 1 1 1 1 1 10830 Bicalutamide 1 1 1 1 1 1 1 Bifonazole 1 1 1 1 1 1 1 BILA 2185BS 1 6495 1 1 1 1 1 Bisindolylmaleimide I -0.988 1 1 1 1 1 1 1 Bisulfite 1 1 1 13693 1 1 1 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 1 1 1 1 1 1 10463 brinzolamide 1 1 1 1 1 1 1 Bromacil 1 1 1 1 1 1 1 Bromobutide 1 1 1 1 1 1 1 Bromophos-ethyl -6.239 1 1 1 1 1 1 1 Brugine 1 1 1 1 1 1 1 Bryotoxin A 1 1 1 1 1 1 1 Butopyronoxyl -1.455 1 1 1 1 1 1 1 BW 246C 1 1 1 1 1 6858 1 C10 H Cl2 N4 O2 1 1 1 7114 1 1 1 C10 H11 Cl2 N5 O9 S2 1 1 1 1 1 1 1 C10 H20 O S4 -2.862 1 1 1 1 1 1 1 C10 H28 Cl N12 O S3 10348 1 1 1 1 1 1 C10 H3 Cl2 N2 O3 1 1 1 1 1 1 1 C10 H4 Cl2 N O3 S4 1 1 1 1 1 1 8067 C10 H4 N S 1 1 1 1 1 1 1 C10 H4 O4 -2.322 1 1 37508 1 1 1 1 C10 H6 O2 S3 -2.393 1 1 1 1 1 1 16694 C10 H8 O3 S3 1 1 1 1 1 1 1 C10 H9 Cl N3 S 1 9226 1 1 1 1 1 C11 H10 Cl O3 S2 1 1 1 1 1 1 1 C11 H10 N4 O3 S4 1 1 1 1 1 1 1 C11 H10 N5 O S 1 1 1 1 1 1 5499 C11 H12 Cl2 N3 S2 1 1 1 1 1 1 1 C11 H16 Cl2 N2 O5 S2 1 1 1 1 8419 1 1 C11 H18 N3 O2 S2 1 1 1 6660 1 1 1 C11 H2 Cl N2 O10 9392 1 1 1 1 1 1 C11 H2 Cl2 N O2 S2 1 1 1 1 1 1 1 C11 H24 N2 S 1 1 1 1 1 1 1 C11 H3 Cl3 N5 1 1 1 1 1 1 1 C11 H3 Cl3 N6 O S3 1 1 1 1 1 1 1 C11 H3 N O2 S2 1 1 1 1 1 1 1 C11 H3 N O4 S3 1 1 1 1 1 1 11016 C11 H30 N12 O2 S 1 1 1 1 1 1 1 C11 H4 N4 O6 1 1 1 11928 1 1 1 C11 H7 Cl N O11 1 1 1 1 1 1 1 C11 H7 N5 S 1 1 1 1 1 1 1 C11 H8 Cl3 N5 S3 1 1 1 1 1 1 1 C12 H13 Cl N2 O2 S4 1 1 1 1 1 1 1 C12 H13 N S3 1 1 1 1 1 1 1 C12 H18 Cl2 O8 1 1 1 1 1 1 1 C12 H18 Cl3 O 1 1 1 1 1 1 1 C12 H2 Cl N4 1 1 1 1 1 1 1 C12 H2 N O2 -1.617 1 1 1 1 1 1 1 C12 H2 N O2 S5 -6.092 1 11390 1 1 1 1 1 C12 H20 Cl2 N9 O7 1 1 1 1 1 1 1 C12 H26 Cl2 N7 S 1 1 1 1 1 1 1 C12 H3 N O5 S3 1 1 1 37514 1 1 1 C12 H4 N4 O3 1 6744 1 1 1 1 1 C12 H4 N5 O8 22448 1 1 1 1 1 1 C12 H7 N6 O4 1 1 1 13662 1 1 1 C12 H7 S4 1 1 1 1 8321 1 1 C12 H8 Cl3 N4 O4 1 1 1 1 1 1 1 C12 H8 N2 O 1 1 1 1 1 1 1 C13 Cl N O3 1 1 1 1 1 1 1 C13 Cl2 N2 O3 S2 1 1 1 1 1 1 1 C13 H11 Cl N5 1 1 1 1 1 1 1 C13 H14 Cl2 S2 1 1 1 1 1 1 1 C13 H14 O3 S 1 1 1 1 1 1 1 C13 H17 N5 O4 1 5070 1 1 1 1 1 C13 H18 Cl2 N2 O4 S2 1 1 1 1 1 1 1 C13 H28 N12 O 1 1 1 1 1 1 1 C13 H29 Cl2 N4 O6 S2 1 1 1 1 1 1 1 C13 H3 N3 O3 S 1 1 1 1 1 1 1 C13 H4 S4 1 1 1 1 1 1 1 C13 H6 N2 O7 1 1 1 1 1 1 10718 C14 H12 N O 1 1 1 1 1 1 1 C14 H21 Cl2 N2 O7 S2 1 1 1 1 1 12658 1 C14 H24 O4 -1.379 1 1 1 1 1 1 1 C14 H3 N5 O S2 1 1 1 1 1 1 1 C14 H35 Cl2 N15 O S 1 1 1 1 5162 1 1 C14 H4 Cl N3 O4 S3 1 1 1 1 1 1 1 C14 H4 Cl N4 O3 S 1 1 1 1 1 1 1 C14 H9 Cl N O 1 1 1 1 1 1 1 C14 H9 Cl N O6 S2 1 1 1 1 1 1 1 C15 H Cl S3 1 1 1 13252 1 1 1 C15 H N O6 S 1 1 1 13011 1 1 1 C15 H N S2 1 1 1 1 1 1 1 C15 H N S2 -1.837 1 1 1 1 1 1 1 C15 H N3 O2 S 20505 1 1 1 1 1 1 C15 H17 N12 1 1 1 1 1 9264 1 C15 H18 N2 O2 1 1 1 1 1 1 1 C15 H18 N2 O2 -1.238 1 1 1 1 1 1 1 C15 H2 O17 -5.835 1 1 1 1 1 1 1 C15 H31 Cl2 N O7 S2 1 1 1 1 1 1 1 C15 H5 Cl N2 O S2 1 1 1 1 1 1 1 C15 H6 N O 1 1 1 1 1 1 1 C16 H12 N14 O4 1 1 1 1 1 1 1 C16 H17 Cl N11 O10 1 1 1 1 1 1 1 C16 H2 Cl3 N3 O3 1 1 1 1 1 1 1 C16 H2 N2 O2 S 1 1 1 1 1 1 1 C16 H21 N S 1 1 1 1 1 1 1 C16 H22 N2 O4 -2.928 1 1 1 1 1 1 1 C16 H3 N S2 -1.602 1 1 1 1 1 1 1 C16 H3 N S2 -1.918 1 1 1 1 1 1 1 C16 H3 N3 O5 S 1 1 1 1 1 1 1 C16 H32 Cl2 N10 O2 S 1 1 1 1 1 1 1 C16 H9 Cl2 O S2 1 1 1 1 1 1 1 C17 H N2 S2 1 1 1 1 1 1 1 C17 H10 Cl2 N3 O10 S 1 1 1 1 1 1 1 C17 H10 N3 O2 1 5422 1 1 1 1 1 C17 H10 N5 O2 1 1 1 1 1 1 1 C17 H13 Cl N4 O2 S5 1 1 1 1 1 1 1 C17 H14 Cl O 1 1 1 1 1 1 1 C17 H14 N S 1 1 1 1 1 1 1 C17 H2 N2 S 1 1 1 1 1 1 1 C17 H21 Cl N5 O6 S4 1 1 1 1 1 1 1 C17 H25 Cl N4 O13 S3 1 1 1 1 1 1 1 C17 H3 N3 O6 -7.901 9195 1 1 1 1 1 1 C17 H4 N2 O2 -2.498 1 1 1 1 1 1 15609 C17 H5 N O7 1 1 1 1 1 1 1 C18 H2 N O2 -2.296 1 1 1 1 1 1 1 C18 H21 Cl N2 O5 1 1 1 1 1 1 1 C18 H25 Cl2 N15 O S3 1 1 1 1 1 1 1 C18 H25 N6 O 1 1 1 15696 1 1 1 C18 H3 N4 O2 S 1 1 1 1 1 1 1 C18 H3 N4 O5 S 1 1 1 1 1 1 1 C18 H44 Cl3 N16 1 1 1 1 1 1 12996 C19 H N S2 1 1 1 5361 1 1 1 C19 H11 N S2 1 1 1 1 1 1 1 C19 H2 O11 S2 1 1 1 1 1 1 1 C19 H28 N14 O5 1 1 1 1 1 1 1 C19 H3 N O S 1 1 1 1 1 1 1 C19 N O5 S 1 1 1 1 1 1 1 C20 H Cl N O21 S3 1 1 1 1 1 1 1 C20 H N S -1.663 1 1 1 1 1 5038 1 C20 H17 Cl N2 O3 S2 1 1 1 1 1 1 1 C20 H18 N18 O4 7728 1 1 1 1 1 1 C20 H18 N2 O S2 1 9544 1 1 1 1 1 C20 H2 N O7 S 1 1 1 1 1 1 1 C20 H2 N3 O3 S2 1 1 1 10809 1 1 1 C20 H23 Cl N3 O3 S4 1 1 1 1 1 1 1 C20 H3 N2 O4 1 1 1 1 1 1 1 C20 H31 N10 O4 1 1 1 11398 1 1 1 C20 H4 N O23 S 1 1 1 1 1 1 1 C21 H10 N10 O6 1 8056 1 1 1 1 1 C21 H20 N13 O14 1 1 1 1 1 1 1 C21 H24 N S4 1 1 1 1 1 1 1 C21 H4 O7 1 1 1 1 1 1 1 C21 H6 N O5 S2 1 1 1 1 1 1 1 C22 H34 N13 O13 1 1 1 1 1 1 1 C22 H37 Cl2 N5 S4 1 1 1 1 1 1 1 C23 H N2 O3 1 1 1 1 1 1 1 C23 H N2 O3 S 1 1 1 1 1 1 1 C23 H14 N2 O8 -0.71 1 1 1 1 1 1 1 C23 H16 N15 O9 1 1 1 1 1 1 1 C23 H16 N4 S 1 1 1 1 1 1 1 C23 H28 S 1 1 1 1 1 1 1 C23 H3 N2 S 1 1 1 1 1 1 1 C23 H31 N9 O2 S5 1 1 1 17473 1 1 1 C23 H4 N O25 S -5.658 1 1 1 1 1 1 1 C23 H41 Cl2 N O7 S4 1 1 1 1 1 1 1 C23 H46 Cl2 N7 O S 1 1 1 1 1 1 1 C23 H7 N6 O13 1 6300 1 1 1 1 1 C23 H9 N2 O14 S4 1 1 1 1 1 1 1 C23 H9 N8 -2.65 1 1 1 1 1 1 1 C24 H18 N15 O2 1 1 1 1 1 1 1 C24 H26 N17 O6 1 1 1 1 1 1 1 C24 H3 N2 O3 1 1 1 1 1 1 1 C24 H35 N3 S5 1 1 1 5753 1 1 1 C24 H39 O3 S5 1 1 1 1 1 1 1 C24 H46 Cl2 N3 O14 S 1 1 1 1 1 1 1 C24 H55 N9 O16 1 1 1 1 1 1 1 C24 H6 O7 1 1 5597 1 1 1 1 C25 H30 N20 O2 1 1 1 1 1 1 1 C25 H35 Cl N4 O 1 1 1 1 1 1 1 C25 H35 N16 O2 1 1 1 1 11010 1 1 C25 H37 Cl N2 O10 1 1 1 1 1 1 1 C25 H49 N5 O11 1 1 1 1 1 1 22717 C25 H6 N2 S 1 1 1 1 1 1 1 C25 H8 N8 O2 1 1 1 1 5953 1 1 C25 H9 Cl3 N3 O15 S 1 1 1 1 1 1 1 C26 H Cl3 N O6 S5 1 1 5417 1 1 1 1 C26 H N O4 S2 1 1 1 1 1 1 1 C26 H19 N17 O7 1 1 1 1 1 1 1 C26 H28 Cl3 N O2 1 1 1 1 1 1 7886 C26 H3 O30 1 1 1 1 1 1 1 C26 H32 N20 O 1 1 1 1 1 1 1 C26 H37 Cl3 N7 O4 S 1 1 1 1 1 1 1 C26 H38 Cl3 1 1 1 1 1 1 7483 C26 H47 Cl N20 O S4 1 1 1 1 1 1 1 C26 H50 N9 O4 1 1 1 1 1 1 1 C26 H59 N23 O 1 7119 1 1 1 1 1 C26 H7 Cl N6 O4 1 1 1 1 1 1 1 C26 H7 O2 S 1 1 1 1 1 1 1 C27 H22 Cl O23 S3 1 1 1 1 1 1 1 C27 H26 Cl N2 O S2 1 1 1 1 1 1 1 C27 H32 N28 O5 1 1 1 1 1 1 1 C27 H39 N3 S4 1 1 1 1 1 1 1 C27 H5 1 1 1 1 1 1 1 C27 H51 N2 O12 1 1 1 1 1 1 1 C27 H58 N3 O2 S5 1 1 1 1 1 1 1 C28 H N2 O17 1 1 1 1 1 1 1 C28 H16 Cl N12 1 1 1 1 1 1 1 C28 H20 N3 1 1 1 1 1 1 1 C28 H28 N27 S4 1 1 1 1 1 1 1 C28 H32 N3 O2 1 1 1 1 1 1 1 C28 H33 N11 O4 1 1 1 1 1 1 1 C28 H35 N13 O 7266 1 1 1 1 1 1 C28 H4 N2 O15 S2 1 1 1 1 1 1 1 C28 H6 N5 O10 1 1 1 1 1 1 1 C29 H O2 1 1 1 1 1 1 1 C29 H24 N25 O3 1 1 1 1 1 1 14905 C3 H N3 O3 S 1 1 1 1 1 1 1 C3 H12 Cl N5 O2 1 1 1 1 1 1 13425 C3 H12 N3 O2 S2 1 1 1 1 1 1 1 C3 H13 Cl N7 O2 1 1 1 1 1 1 1 C3 H2 O7 S 1 1 1 1 1 1 1 C3 H4 Cl2 N6 1 1 8881 1 1 1 1 C3 H5 Cl N5 O2 S 1 1 1 1 1 1 1 C3 H6 Cl2 N O -2.146 1 1 1 1 1 1 1 C3 H6 N2 O3 S2 -13.362 1 1 1 1 1 1 1 C3 H6 N3 O4 S2 1 1 5724 1 1 1 1 C30 H17 Cl3 N3 O S 1 1 1 1 1 1 1 C30 H28 N25 O5 1 1 1 1 1 1 5749 C30 H32 N6 O4 1 1 1 1 1 1 1 C30 H37 N3 1 1 1 1 1 1 1 C30 H45 N26 O 1 1 1 1 1 1 1 C30 H50 N3 O22 1 1 1 1 1 1 1 C30 H51 Cl N2 O4 9499 1 1 1 1 1 1 C30 H7 N5 O3 1 1 1 1 1 1 1 C30 H9 Cl3 N2 O9 S3 1 1 1 1 1 1 1 C31 H25 N2 O6 1 1 1 1 1 1 1 C31 H29 Cl N4 O9 S5 1 1 1 1 1 1 1 C31 H31 N3 1 1 1 1 1 1 1 C31 H32 N20 1 1 1 1 1 1 1 C31 H35 N17 O2 1 1 1 1 1 1 6538 C31 H40 N24 O4 S5 1 1 1 1 1 1 1 C31 H46 N26 O2 1 1 1 1 1 1 1 C32 H17 N6 O 1 5333 1 1 1 1 1 C32 H19 N11 O 1 1 1 1 1 1 1 C32 H34 Cl N3 O2 S2 1 1 1 1 1 1 1 C32 H34 Cl2 N20 O6 S 1 1 1 1 1 1 1 C32 H36 N4 O3 -2.524 1 1 1 1 1 1 1 C32 H60 N O S5 1 1 1 1 1 1 10406 C33 H19 N14 O2 1 1 1 1 1 1 1 C33 H24 N8 1 1 1 1 1 1 5575 C33 H25 Cl N3 O2 S 1 1 1 1 1 1 1 C33 H40 N25 O9 1 1 1 1 1 1 1 C33 H49 N23 O2 1 1 1 1 1 1 1 C33 H56 N29 O7 1 1 1 1 1 1 1 C33 H9 N11 O25 -2.246 1 1 1 1 1 1 1 C34 H15 N6 1 1 1 1 1 1 1 C34 H17 N9 O4 1 1 1 1 6700 1 1 C34 H25 N11 O3 1 1 1 1 1 1 1 C34 H42 N8 O8 S 1 1 1 1 1 1 1 C34 H8 N5 O19 1 1 1 1 1 1 9388 C35 H11 N9 O 5375 1 1 1 1 1 1 C35 H12 Cl N14 O7 S2 -2.296 1 1 1 1 1 1 1 C35 H21 N15 O 1 1 1 1 1 1 1 C35 H27 N8 O3 1 1 1 1 1 1 1 C36 H11 N12 O 1 1 1 1 1 1 1 C36 H27 N8 O4 1 1 1 1 1 1 1 C36 H33 N2 -1.532 1 1 1 1 1 1 1 C36 H60 N3 O29 1 1 1 1 1 1 1 C37 H27 N8 O 1 1 1 1 1 1 1 C37 H31 N 1 1 1 1 1 1 1 C37 H35 Cl N9 O2 1 1 1 1 1 1 1 C37 H37 N14 1 1 1 1 1 1 1 C37 H57 Cl2 N6 O2 S 24377 1 1 1 1 1 1 C38 H19 N10 6877 1 1 1 1 1 1 C38 H29 N6 O2 1 1 1 1 1 1 1 C38 H32 N11 1 1 1 1 1 1 1 C38 H48 N21 1 1 1 1 1 1 1 C38 H7 N O6 S5 1 1 1 5990 1 1 1 C39 H17 1 1 1 1 1 1 1 C39 H17 N6 1 1 1 1 1 1 1 C39 H29 N O3 1 1 1 1 1 1 1 C39 H30 N5 S5 1 1 1 1 1 1 1 C39 H5 Cl N2 O2 1 1 1 1 1 1 1 C39 H50 N6 O9 S5 1 1 1 1 1 1 1 C4 H Cl N O2 S 1 1 1 33283 1 1 1 C4 H Cl2 O9 S 1 1 1 1 1 1 1 C4 H N3 O5 S 1 1 1 1 1 1 1 C4 H10 Cl2 N3 O 1 1 1 1 1 1 1 C4 H10 N O S 1 1 648724 1 1 1 1 C4 H10 N O2 S 1 1 12018 1 1 1 1 C4 H11 O S 1 1 1 1 1 1 1 C4 H14 N4 O S2 1 6428 1 1 1 1 1 C4 H2 Cl2 O 1 1 1 1 1 1 1 C4 H3 N3 S3 1 1 1 1 1 1 1 C4 H4 Cl N3 1 1 1 1 1 1 1 C4 H6 N2 O2 S2 1 1 1 1 1 1 1 C4 H6 S 1 1 1 1 1 1 1 C4 H7 Cl3 N5 O S 1 1 1 1 1 1 1 C40 H15 N6 O23 1 1 1 1 1 1 1 C40 H17 N12 O 1 1 1 1 1 1 1 C40 H2 Cl2 N6 O4 S3 1 1 1 1 5487 1 1 C40 H31 Cl N2 O3 1 1 1 1 1 1 1 C40 H36 N5 O4 1 1 1 1 1 1 1 C40 H37 Cl N4 O2 S2 1 1 1 1 1 1 1 C40 H42 N10 1 1 1 1 1 1 1 C40 H44 N9 O 1 1 1 1 1 1 1 C40 H47 N12 O2 1 1 1 1 1 1 1 C40 H48 N S3 1 1 1 1 1 1 12182 C40 H49 N24 O8 1 1 1 1 1 1 1 C41 H39 N 1 1 1 1 1 1 1 C42 H31 N2 S2 1 1 1 1 1 1 1 C42 H74 Cl N6 O 1 6716 1 1 1 1 1 C43 H63 N20 O4 1 1 1 1 1 1 1 C43 H69 N8 1 10164 1 1 1 1 1 C44 H28 N18 O9 1 1 1 1 1 1 7410 C44 H36 N2 O3 1 1 1 1 1 1 1 C44 H37 O2 1 1 1 1 1 1 1 C44 H38 N4 O 1 1 1 1 1 1 1 C44 H54 N24 O3 1 1 1 1 1 1 1 C45 H49 N2 O4 1 1 1 1 1 1 1 C45 H57 Cl N5 O18 1 1 1 1 1 1 1 C45 H91 N4 S 1 1 1 1 1 1 1 C45 H93 Cl2 N6 1 1 1 1 1 1 1 C46 H2 N2 O5 1 1 1 1 1 1 1 C46 H42 N2 O3 1 1 1 1 1 1 1 C46 H89 N7 O2 1 1 1 1 1 1 1 C47 H44 N8 O4 S5 1 1 1 1 1 1 1 C47 H45 O3 1 1 1 1 1 1 1 C48 H80 O10 1 1 1 1 18232 1 1 C49 H25 N2 O3 1 1 1 1 1 1 1 C5 H10 N O2 S 1 1 6592 1 1 1 1 C5 H10 O6 S -1.842 1 31612 1 1 1 1 1 C5 H11 Cl N O7 S 1 1 1 1 1 1 1 C5 H12 N3 S3 1 1 1 6289 1 1 1 C5 H12 N4 S3 1 1 5374 1 1 1 1 C5 H14 N S 1 1 1 1 1 1 1 C5 H15 Cl N4 O4 1 1 1 1 1 1 1 C5 H16 N3 S5 1 1 1 1 1 1 1 C5 H2 N O7 S 1 1 1 1 1 1 1 C5 H2 O5 S 1 1 1 1 1 1 1 C5 H3 Cl N O4 S2 1 1 1 1 1 1 1 C5 H4 N O 1 1 1 7254 1 1 1 C5 H6 Cl O4 -2.128 1 1 1 1 1 1 1 C5 H7 Cl N O5 1 1 1 1 1 1 1 C5 H8 N2 1 1 1 1 1 1 1 C5 H9 Cl N2 O 1 1 1 1 1 1 1 C50 H22 Cl N15 O2 1 1 1 1 1 1 1 C52 H73 O17 1 1 1 1 1 1 1 C53 H5 N5 O8 1 1 1 1 1 1 1 C54 H74 N O3 S5 1 1 1 1 1 1 1 C55 H42 N6 O 1 1 1 1 1 1 1 C56 H68 N7 O3 S3 1 1 1 1 1 1 1 C58 H12 N4 1 1 1 1 1 1 1 C6 Cl2 N4 O7 1 1 1 1 1 1 1 C6 H N2 O6 1 14901 1 1 1 1 1 C6 H O8 S -1.248 1 1 1 1 1 1 1 C6 H12 O7 S 1 1 1 1 1 1 1 C6 H13 Cl N8 O 1 1 1 1 1 1 1 C6 H2 Cl O6 S 1 1 1 1 1 1 1 C6 H2 Cl O6 S -1.111 1 1 1 1 1 1 1 C6 H2 Cl2 O 1 1 1 26389 1 1 1 C6 H2 N O6 S 1 1 1 1 1 1 1 C6 H2 O7 S -1.828 9295 1 1 1 1 1 1 C6 H3 Cl N2 O3 S5 1 1 1 1 1 1 1 C6 H3 N2 O5 S2 1 1 1 1 1 1 1 C6 H3 N2 O5 S3 1 1 1 1 1 1 1 C6 H3 O2 S5 1 1 1 1 1 1 1 C6 H3 O6 S2 1 1 1 1 1 1 1 C6 H6 Cl N3 O2 -2.375 1 1 1 1 1 1 1 C6 H9 Cl S2 1 1 1 1 1 1 1 C7 H10 Cl N3 O2 S2 1 1 1 1 1 1 1 C7 H11 Cl2 N6 S5 1 1 1 1 1 1 1 C7 H2 Cl2 1 1 7203 1 1 1 1 C7 H2 N3 O3 S -13.33 1 1 12330 1 1 1 1 C7 H2 N3 O4 S2 1 1 1 8781 1 1 1 C7 H2 O7 S3 -6.698 1 1 1 1 1 10376 1 C7 H3 Cl2 N3 O 1 1 1 1 1 1 8364 C7 H3 N5 O S 1 1 1 1 1 1 1 C7 H5 Cl N4 O6 1 1 1 1 1 1 5028 C7 H5 Cl N5 O2 S 1 1 1 1 1 1 1 C7 H5 N3 S3 1 1 1 1 1 1 1 C7 H5 S2 1 1 1 1 1 1 1 C7 H9 Cl3 N4 O3 1 1 1 1 1 1 1 C8 H10 O S2 1 1 8742 1 1 1 1 C8 H15 Cl N8 O3 1 1 1 1 1 1 1 C8 H17 Cl N2 S2 1 1 1 1 1 1 14800 C8 H2 Cl O5 1 1 1 1 1 1 1 C8 H4 Cl3 N5 S 1 1 1 1 1 1 1 C8 H5 Cl3 N6 O2 S4 1 1 1 1 1 1 1 C8 H5 N O3 -2.331 1 1 1 1 1 1 1 C9 H13 Cl2 N O5 S 11460 1 1 1 1 1 1 C9 H15 N O6 1 1 1 1 1 1 1 C9 H16 Cl2 N3 O S 1 1 1 1 1 1 1 C9 H16 Cl3 N7 O7 1 1 1 1 1 1 1 C9 H2 Cl2 N5 O4 S2 1 1 1 1 1 1 1 C9 H2 N2 O5 S -5.975 1 1 1 1 1 1 1 C9 H21 Cl2 N10 S4 1 1 1 1 1 1 1 C9 H21 N9 O3 1 1 1 1 1 1 1 C9 H23 N3 O8 S4 1 1 1 1 1 1 1 C9 H3 N2 O S3 1 1 1 1 1 12974 1 C9 H4 Cl O4 1 1 1 1 1 1 1 C9 H5 N2 O4 S 1 1 5238 1 1 1 1 C9 H8 O7 S 1 1 1 1 1 1 1 Caffeoylputrescine 1 1 1 1 12764 1 1 Captafol 1 1 1 1 1 1 1 Carbadox 1 1 1 1 1 1 1 Carboxyibuprofen 1 1 1 1 1 1 1 Carboxyprimaquine -2.131 1 1 1 1 1 1 1 Carteolol 1 1 1 1 1 1 1 Catechin 3'-O-gallate 1 1 1 1 1 1 1 Catechin 7-O-alpha-L-rhamnopyranoside 1 1 1 1 1 1 1 CAY10401 1 1 1 1 1 1 1 CAY10464 1 1 1 1 1 1 1 CAY10510 1 1 1 1 1 1 1 CAY10593 1 1 1 1 1 1 1 CCT018159 -0.774 1 1 1 1 1 1 1 Ceanothine B -1.525 1 1 1 1 1 1 1 Cepharanthine 1 1 1 1 1 1 1 Cerasin 1 1 1 1 1 1 1 CGH 2466 1 5030 1 1 1 1 1 Chalcolactone 1 1 1 1 1 1 1 Chloramphenicol 1 1 1 1 25097 1 1 Chlorate 1 1 1 1 1 1 1 Chlorbromuron 1 1 1 1 7239 1 1 Chlorfenson 1 1 1 1 1 1 1 Chlorfensulphide 1 1 1 1 10666 1 1 Chlorotoluron -2.191 1 1 1 1 1 1 1 Chromotropic acid 1 1 1 5090 1 1 1 Chrysin Dimethyl Ether 1 1 1 1 1 1 1 Chryso-obtusin glucoside 1 1 1 1 1 1 1 CI Acid Orange 3 -0.829 1 1 1 1 1 1 1 Cinnavalininate -1.111 1 1 1 1 1 1 1 cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate 1 1 1 1 1 1 1 cis-?-octenoic acid 1 1 1 1 1 1 1 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531 1 1 1 5730 1 1 1 cis-2-Carboxycyclohexyl-acetic acid 1 1 1 1 1 1 1 cis-Chlorobenzene dihydrodiol 1 1 1 1 1 1 1 Cisplatin 1 1 1 8452 1 1 1 cis-Tephrostachin 1 1 1 1 1 1 5429 Clavam-2-carboxylate 1 1 1 1 1 1 1 Clobetasol propionate 1 1 1 1 1 1 1 clocortolone pivalate 1 1 1 1 1 1 1 Clofazimine 1 1 1 1 1 1 1 Clofoctol 1 1 1 1 1 1 1 Coformycin 1 1 10345 1 1 1 1 Collettiside I -2.412 1 1 1 1 1 1 6209 Convoline 1 1 1 1 1 1 1 Coprine 1 1 1 1 1 1 1 Crimidine -1.579 1 7144 1 1 1 1 1 Cucumopine 1 1 1 1 1 1 1 Cucurbitacin D 1 1 1 1 1 1 1 Cucurbitacin S 1 1 1 1 1 1 1 Cybutryne 1 1 1 1 1 1 1 cyclandelate 1 1 1 1 1 1 1 Cycleanine 1 1 1 1 1 1 7262 Cyclokievitone 1 1 1 1 1 1 1 Cys Gly Asn 1 1 1 1 1 1 1 Cys Lys His 1 1 1 1 1 1 1 Cysteine-S-sulfate 1 1 1 1 1 1 1 DAPT 1 1 1 1 1 1 1 DCI 1 1 1 1 1 1 1 Debromoaplysiatoxin -3.611 1 1 1 1 1 1 1 Debromoaplysiatoxin -3.648 1 1 1 1 1 1 1 Decanoyl m-Nitroaniline 1 1 1 1 1 1 1 Decarbamoylsaxitoxin 1 1 1 1 1 1 1 Decoside -3.231 1 1 1 1 1 1 5150 Deisopropyldeethylatrazine 1 1 1 1 1 1 1 Delavirdine 1 1 1 1 1 1 5168 Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) 1 1 1 1 1 1 1 Deoxygomisin A 1 1 1 1 1 1 1 Deschlorobenzoyl Indomethacin glucuronide 1 1 1 1 1 1 1 Desflurane 1 1 1 1 1 1 1 Desmethyl fluvoxamine -3.574 1 1 1 1 1 1 1 Desmethyldescarbamoylnovobiocin -1.462 1 1 1 1 1 1 1 Desmethylnaproxen-6-O-sulfate -0.794 1 1 1 1 1 1 1 D-Fructofuranose 1,2':2,3'-dianhydride 1 1 1 427672 1 1 1 D-Fructofuranose 1,2':2,3'-dianhydride -2.779 1 1 1 1 1 1 1 D-Fructofuranose 1,2':2,3'-dianhydride -3.231 1 1 1 65459 1 1 1 DG(18:2(9Z,12Z)/15:0/0:0) 1 1 1 1 1 1 1 DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1 DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085 1 1 1 1 1 1 1 Diamidafos 1 1 1 1 1 1 1 Dianoside A 1 1 1 1 1 1 1 Diazinon 1 1 1 1 1 1 1 Diclofop methyl 1 1 1 1 1 1 1 Didesmethylimipramine 1 1 1 1 1 1 1 Didymocalyxin B 1 1 1 1 1 1 5768 Diethyl Oxalpropionate -1.583 1 1 1 1 1 1 1 Diethylpropion(metabolite VIII-glucuronide) 1 1 1 1 1 1 1 Diflufenican 1 1 1 1 1 1 1 Diflunisal phenolic glucuronide 1 1 1 1 1 1 1 Dihydroartemisinin -2.682 1 1 1 1 1 1 1 Dihydroisolysergic acid II -1.996 1 1 1 1 1 1 1 Dihydrojasmonic Acid, Methyl Ester -1.28 1 1 1 1 1 1 1 Dihydrojasmonic Acid, Methyl Ester -1.441 1 1 1 1 1 1 1 Dihydropteroic acid 1 1 1 1 1 1 1 Dikegulac 1 1 1 1 1 1 1 Dimethyl sulfate -2.08 1 1 1 1 1 1 1 Dimethylenetriurea 1 1 1 1 1 1 1 Diterpenoid EF-D -1.398 1 1 1 1 1 1 1 D-Lombricine 1 5394 1 1 1 1 1 D-myo-Inositol-1,4,5,6-tetraphosphate 1 1 1 1 1 1 1 Docosanediol-1,14-disulfate 1 1 1 1 1 1 1 Doisynoestrol -2.398 1 1 1 1 1 1 1 Dolichol-20 1 1 1 1 1 1 1 Dothistromin 1 1 1 1 8590 1 1 DPPP 1 1 1 1 1 1 1 dTDP-D-oliose 1 1 1 1 5172 1 1 E3040 glucuronide 1 1 1 1 1 1 1 Elatin(flavonoid) 5769 1 1 1 1 1 1 Endothal -1.568 1 1 1 1 1 1 1 ent-8-epi-15-D2c-IsoP -1.052 1 1 1 1 1 1 1 Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) 1 1 1 1 1 1 1 Epicatechin 5,7,3'-trimethyl ether -1.369 1 1 1 1 1 1 1 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798 1 1 1 1 1 1 1 epi-Tulipinolide diepoxide 1 6538 1 1 1 1 1 Epoxybergamottin 1 1 1 1 1 1 1 Ergoline-8-methanol, 10-methoxy-, (8b)- 1 1 1 1 1 1 1 Erosone -1.304 1 1 1 1 1 1 1 Erosone -1.611 1 1 1 1 1 1 1 Erosone -6.057 1 1 1 1 1 1 1 Eruberin A 1 1 1 1 1 1 1 Ethadione 1 1 1 1 1 1 1 Ethopropazine 1 1 1 89509 1 1 1 Ethoxysulfuron 1 1 1 1 1 1 1 Ethyl methanesulfonate 1 1 1 1 1 1 1 Eupatundin 1 1 1 1 1 1 1 EX-527 1 1 1 1 1 1 1 Faropenem -2.43 1 1 1 1 1 1 1 Fetidine 1 1 1 1 1 1 1 Finaconitine 1 1 1 1 1 1 1 Flaviolin 1 1 1 1 1 1 9830 Flemichapparin 1 1 1 1 1 1 1 Fluacrypyrim 1 1 1 1 1 1 1 flumethasone pivalate 1 1 1 1 1 1 1 Fluphenazine (further oxidation of piperazine ring) -2.958 1 1 1 1 1 1 6119 Flupropanate 1 1 10194 1 1 1 1 Flutrimazole 1 1 1 1 1 1 1 Fluvoxamine acid 1 1 1 1 1 1 1 Furamizole -2.31 1 1 1 1 1 1 1 Furfural diethyl acetal -2.93 1 1 1 1 1 1 5110 Furmecyclox 1 1 1 1 1 1 1 Furosemide 1 1 1 1 1 1 1 Fusarenone X 1 1 1 1 1 1 1 Fusicoccin H -2.337 1 1 1 1 1 1 1 Gal?1-3GlcNAc?-Sp 1 1 1 1 1 1 1 Galactinol dihydrate 1 1 1 1 1 1 1 Gallic acid 1 1 1 9817 1 1 1 Ganglioside GD3 (d18:1/12:0) 1 1 1 1 1 1 1 Gardoside 1 1 1 1 1 1 1 Gibberellin A8 1 1 1 1 1 1 1 Glabrescione B 1 1 1 1 1 1 1 Glaucarubin 1 1 1 1 1 1 1 Gln Glu Phe 11387 1 1 1 1 1 1 Gln Thr Ile 1 1 1 1 1 6478 1 Glu Gln 1 1 1 1 1 1 1 Glu Gln Gln 1 1 1 1 1 1 1 Glucocheirolin -2.117 1 1 1 1 1 1 5581 Glucoconringiin 1 1 1 1 1 1 1 Gluconapoleiferin 1 1 1 1 1 1 9526 Gluconapoleiferin -3.586 1 1 1 1 1 1 5442 Gluconolactone 1 1 1 1 1 1 1 Glu-P-2 16064 1 1 1 1 1 1 Gly Gln Glu 1 1 1 1 1 1 1 Gly Leu Leu 1 1 1 1 1 1 1 Glycyl-L-leucine 1 1 1 1 1 1 1 GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 1 1 1 Gracillin 1 1 1 1 1 1 1 Granisetron metabolite 4 1 1 6838 1 1 1 1 Grayanotoxin I -1.328 1 1 1 1 1 1 1 Guanosine diphosphate adenosine 1 1 1 1 1 1 1 Haginin A -1.201 1 1 1 1 1 1 1 halazone 1 1 1 1 1 1 1 Hallactone A -1.263 1 1 1 1 1 1 1 Hematoporphyrin 1 1 1 1 1 1 1 Hemibrevetoxin B 5246 1 1 1 1 1 1 Hexanoylglycine 1 1 271957 1 1 1 1 Hippuric acid 1 1 1 1 1 1 1 Hippurin-1 -1.72 1 1 1 1 1 1 1 His Pro 1 1 1 1 1 1 1 His Trp Thr 1 1 1 1 1 1 1 His-HoPhe-OH 1 1 1 1 1 1 1 HMB-Val-Ser-Leu-VE 1 1 1 1 1 1 1 Homocysteine-penicillamine disulfide 1 1 1 13625 1 1 1 Hydroxytinidazole glucuronide -1.003 1 1 1 1 1 1 1 Hydroxytinidazole glucuronide -2.764 1 1 1 1 1 1 1 Hydroxyvernolide 1 1 1 1 1 1 1 Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- 1 1 1 1 1 1 1 Iduronic acid 1 1 1 1 1 1 1 Ile Trp Met 1 1 1 1 1 1 1 Imidazolone 1 1 1 1 1 1 1 Indole-3-carboxaldehyde -2.083 1 1 1 1 1 1 1 Inosine -2.816 1 1 1 1 1 1 1 Inosine -3.05 1 1 1 1 1 1 1 Inosine-5'-carboxylate 1 1 1 1 1 1 1 Inulicin 1 1 1 1 1 1 1 Inumakilactone A glycoside -1.138 1 1 1 16048 1 1 1 Inumakilactone A glycoside -1.144 1 1 1 1 1 1 1 Ipecoside 1 1 1 1 1 1 1 Iprodione 1 1 1 1 1 1 1 Iprovalicarb 1 1 1 1 1 1 1 Irinotecan 1 1 1 1 1 1 1 Isocaespitol -1.426 1 1 1 1 1 1 1 Isochorismate 1 1 1 1 1 1 1 Isoglabrachromene 1 1 1 1 1 1 1 Isoglycyrol 1 1 1 1 1 1 1 Isopropenylacetic acid 1 1 1 1 1 1 1 Isoprothiolane 1 1 1 1 1 1 1 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) 1 1 1 1 1 1 1 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) -2.008 1 1 1 1 1 1 5635 JWH 200 1 1 1 1 1 1 1 Kalbreclasine -1.498 1 1 1 1 6943 1 1 KAPA 1 1 1 1 1 1 1 Karanjachromene 1 1 1 1 1 1 1 Kreysigine 1 1 1 1 1 1 1 Kurilensoside J -2.531 1 1 1 1 1 1 1 L-365260 -1.024 1 1 1 1 1 1 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine 1 1 1 1 1 1 1 L-Alanine, N-propyl- 1 1 1 1 1 1 1 L-alpha-glutamyl-L-hydroxyproline -6.05 1 1 1 1 1 1 1 Lamioside -0.912 1 1 1 1 1 1 1 Lanceotoxin A -1.71 1 1 1 1 1 1 24494 Lanceotoxin B -2.924 1 1 1 1 1 1 7071 Lankacidin C 1 1 1 1 1 1 1 Laurencione diacetate -1.407 1 1 1 1 1 1 1 Lauryl hydrogen sulfate -1.11 1 1 1 1 1 1 1 Lauryl hydrogen sulfate -2.102 1 1 1 1 1 1 1 L-beta-aspartyl-L-alanine -2.31 1 1 1 1 1 1 1 Leucyl-leucine -5.76 1 1 1 1 1 1 1 Leukotriene F4 -1.583 1 1 1 1 1 1 1 Leu-Phe-OH 1 1 1 1 1 1 1 Levoamine (Chloramphenicol D base) 1 1 1 1 1 1 1 L-Homocysteine sulfonic acid 1 1 5331 1 1 1 1 L-Homotyrosine 1 1 1 1 1 1 1 L-Iditol 1 1 1 1 1 1 1 Linalyl diphosphate 1 1 1 1 1 1 1 Linderalactone 1 1 1 1 1 1 1 Lipoxin C4 1 1 1 1 1 1 1 Lipoxin E4 -2.373 1 1 1 1 8343 1 1 lithocholic acid sulfate -1.176 1 5622 1 1 1 1 1 L-Lyxonate 1 10786 1 1 1 1 1 L-Olivosyl-oleandolide -1.337 1 1 1 1 1 1 1 Luliconazole 1 1 1 1 1 1 1 L-Urobilin -1.569 1 1 1 1 1 1 1 Luteolin 5,3'-dimethyl ether -2.235 1 1 1 1 1 1 1 LY364947 1 1 1 1 1 1 1 Lys Thr His 1 1 1 1 1 1 1 Machaerol C 1 1 1 1 1 1 1 Madecassic Acid 1 1 1 1 1 1 1 Mahuannin D 1 1 1 1 1 1 1 Malvidin 3-caffeylrutinoside-5-glucoside 1 1 1 1 1 1 1 m-Aminophenol 1 1 1 1 1 1 1 m-Aminophenol -3.897 1 1 1 1 1 1 1 Maximaisoflavone H 1 1 1 1 1 1 1 Mayolene-18 1 1 1 1 1 1 1 MeIQ 1 1 1 1 1 1 1 Melampodin A -1.45 1 6824 1 1 1 1 1 Melezitose -6.32 1 1 1 1 1 1 1 Met Cys Asn 1 1 1 1 1 1 1 Met His Met -5.555 1 1 1 1 1 1 1 Met Ser Met 1 1 1 1 1 1 1 Metalaxyl-M -0.98 1 1 1 1 1 1 1 Metazachlor 1 5809 1 1 1 1 1 Methazolamide 1 1 1 1 1 1 1 Methdilazine 1 1 1 1 1 1 1 Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate 1 1 1 1 1 1 1 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96 1 1 1 1 1 1 1 Methyl acetate -1.895 1 1 1 1 1 1 1 Met-Ile-OH 1 1 1 1 1 1 1 MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17 8112 1 1 1 1 1 1 MG(16:0/0:0/0:0)[rac] 1 1 1 1 1 8327 1 MG(16:1(9Z)/0:0/0:0) 7694 1 1 1 1 1 1 MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26, 1 1 1 1 1 1 1 MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4 1 1 1 1 1 1 1 MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn 1 1 1 1 1 1 1 Millettin 1 1 1 1 1 1 1 Mirasan -1.356 1 1 1 1 1 1 1 Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl 1 1 1 1 6437 1 1 MK826 1 1 1 1 1 1 1 Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a 1 1 1 1 1 1 1 Monomethyl sulfate -1.109 1 1 1 1 1 1 1 Mono-N-depropylprobenecid 1 1 1 1 1 1 1 MRE-269 -1.315 1 1 19834 1 1 1 1 Mycophenolic Acid 1 1 1 1 1 1 1 N-(2,3-Dihydroxybenzoyl)-L-serine 1 1 1 1 1 6757 1 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid 1 8837 1 1 1 1 1 N(alpha)-gamma-L-Glutamylhistamine -3.49 1 1 1 1 1 1 1 N,O-Didesmethylverapamil 1 1 1 1 1 1 18822 N2-(D-1-Carboxyethyl)-L-lysine -6.521 1 1 1 1 1 1 1 N2,N5-Dibenzoyl-L-ornithine -2.098 1 1 1 1 1 1 9039 N-Acetylmannosamine 1 1 1 1 1 1 1 N-Acetylvanilalanine 1 1 1 1 1 1 1 Naphthalic anhydride 1 1 1 1 1 1 1 N-Benzylformamide 1 1 1 1 1 1 1 N-D-Glucosylarylamine 1 1 1 1 1 1 1 N-Didesethylquinagolide sulfate 1 1 1 1 1 1 1 N-D-Ribosylpurine -2.468 5612 1 1 1 1 1 1 N-D-Ribosylpurine -3.302 7469 1 1 1 1 1 1 Nefazodone 1 1 1 1 1 1 1 Neosaxitoxin 1 1 1 1 1 1 1 Nimustine -5.713 1 1 1 1 1 1 1 Niridazole 1 1 14334 1 1 1 1 Nitrilotriacetic acid 1 1 1 1 1 1 1 Nitrotyrosine 1 1 1 1 1 1 1 Nitrotyrosine -2.313 1 1 1 1 1 1 1 Nitrovin -3.603 1 1 1 1 1 1 1 N-Methylanthranilic Acid -0.859 1 1 1 1 1 1 14849 N-Methylanthranilic Acid -2.37 1 1 1 1 1 1 1 N-Monodesmethyldiltiazem 1 1 1 1 1 1 1 N-Nitrosoguvacine 1 1 1 1 1 1 1 N-Nitrosoguvacine -2.218 1 1 1 1 1 1 1 Nocardicin B 1 1 1 1 1 1 1 Norepinephrine sulfate 1 1 1 1 1 1 1 n-Propyl gallate 1 1 1 1 1 1 1 NS-102 1 1 1 1 1 1 1 Olanzapine -3.569 1 1 1 1 1 1 1 Onnamide A 1 1 1 1 1 1 1 Ophiopogonin B 1 1 1 1 1 1 1 Orthoform 1 1 1 1 1 1 1 Ouabain -1.9 1 1 1 1 1 1 1 Oxaloglutarate 1 1 1 1 1 1 1 Oxidized dinoflagellate luciferin 5038 1 1 1 1 1 1 Oxidized Photinus luciferin 1 1 1 1 1 6558 1 Oxmetidine 1 1 1 1 1 1 1 p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid 1 1 5915 1 1 1 1 P1,P2-Bis(5'-adenosyl) triphosphate 1 1 1 1 1 1 1 PA(19:3(10Z,13Z,16Z)/0:0) 1 1 1 1 1 1 1 Paeonilactone A 1 1 1 1 1 1 1 Paeonilactone A -1.278 1 1 1 1 1 1 1 Paeonilactone C 1 1 1 1 1 1 1 Palisadin B 1 1 1 1 1 1 1 Pantothenic Acid -2.475 1 1 1 1 1 1 1 p-Cresol sulfate -1.167 1 1 1 1 1 1 1 PD 98059 1 1 1 1 1 1 1 Perfoliatumin B 1 1 1 1 1 1 1 Perfoliatumin B -5.613 1 1 1 1 1 1 1 Perlolyrine 1 1 1 1 1 1 1 PF-622 1 1 1 1 1 1 1 PG(14:0/0:0) 1 1 1 1 1 1 1 PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1 PGE1-EA 1 1 1 1 1 1 1 Phe Ile 1 1 1 1 1 1 1 Phenisopham 1 1 1 1 1 1 1 Phenyl acetate -0.788 1 1 1 1 1 1 1 Phenyl acetate -1.201 1 7194 1 1 1 1 1 Phenylbutazone glucuronide 1 1 1 1 1 1 1 Phorate -2.176 1 1 1 1 11508 1 1 p-Hydroxyfelbamate 1 1 1 1 1 1 1 p-Hydroxyfelbamate -1.768 1 1 1 1 1 1 1 p-Hydroxyphenylacetothiohydroximate -1.517 1 1 1 1 1 1 1 p-Hydroxyphenylacetothiohydroximate -4.064 1 1 1 1 1 1 12798 phytanoyl-Coenzyme A 1 1 1 1 1 1 1 Phytuberin -2.395 1 9792 1 1 1 1 1 PI(13:0/21:0) -1.525 1 1 1 1 1 1 1 PI(19:0/0:0) 1 1 1 1 1 1 1 PI(20:0/0:0) 1 1 1 1 1 1 1 PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1 1 1 1 1 1 1 PI-103 1 1 1 1 1 1 1 Picrasin C 1 1 1 1 1 1 1 PIP(18:0/16:0) 1 1 1 1 1 1 1 PIP(20:2(11Z,14Z)/16:0) 1 1 1 1 1 1 1 Piplartine 1 1 1 1 1 1 1 p-Nitrophenyl-O-ethyl ethylphosphonate 1 1 1 1 1 1 1 Podecdysone B 1 1 1 1 1 1 1 p-Phenetidine 1 1 1 1 1 1 1 p-Phenetidine -3.074 1 1 1 1 1 1 1 p-Phenetidine -3.722 1 1 1 1 1 1 1 Prekinamycin 1 1 1 1 1 1 1 Pro His Pro 1 1 1 1 1 1 1 Pro Trp Gly -2.132 1 1 1 1 1 1 1 Pro Trp Met -1.372 1 1 1 1 1 1 1 Propafenone glucuronide 1 1 1 1 1 1 1 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) 1 1 1 1 1 1 1 Propanil -2.264 1 1 5134 1 1 1 1 Prosolanapyrone III 1 1 1 1 1 1 1 protoporphyrin IX -0.924 1 1 1 1 1 1 5804 PS(18:1(9Z)/0:0)[U] 1 1 1 1 1 1 1 PtdIns-(4,5)-P2-fluorescein 1 1 1 1 1 1 1 Pterine 1 8981 1 1 1 1 1 Ptilosaponoside B 1 1 1 1 1 1 1 Ptilosteroid C -1.047 1 1 1 1 7259 1 1 Pubescenol 1 1 1 1 1 1 1 Pymetrozine 1 1 1 1 1 1 1 Pyrimethamine-3-N-Oxide 1 12732 1 1 1 1 1 Quercetagetin 5,6,7,3',4'-pentamethyl ether 1 1 1 1 1 1 1 Quercetin 3-(2''-galloylrhamnoside) 1 1 1 1 1 1 1 Quinagolide glucuronide 1 1 1 1 1 1 1 Quinidine-10,11-dihydrodiol 1 1 1 1 1 1 1 Quinol glucuronide 1 1 1 1 1 11122 1 Radicicol 1 1 1 1 1 1 1 Ranunculin 1 1 1 1 1 1 1 Raucaffricine 1 1 1 1 1 1 6313 Repaglinide 1 1 1 1 1 1 1 Rescinnamine -2.868 1 1 1 1 1 1 1 RG-14620 1 1 1 1 1 1 1 Rhipocephalin -1.191 1 1 1 1 1 1 10999 Risperidone -1.016 485610 1 1 1 1 1 1 Ritanserin 1 1 1 1 1 1 1 Ro 31-7549 1 1 1 1 1 1 1 Robustin methyl ether 1 1 1 1 1 1 1 Rosmarinine 1 7125 1 1 1 1 1 S-(Phenylacetothiohydroximoyl)-L-cysteine 1 1 1 1 1 1 1 Salicyluric acid 1 1 1 1 1 1 1 Salvarsan 5220 1 1 1 1 1 1 Sarin 1 6247 1 1 1 1 1 Sarmentosin epoxide -6.139 1 1 1 1 1 1 1 SB 216763 1 7684 1 1 1 1 1 Secnidazole 1 1 1 1 1 1 1 sec-o-Glucosylhamaudol -1.274 1 1 1 1 1 1 1 sec-o-Glucosylhamaudol -2.069 1 1 1 1 1 1 1 sec-o-Glucosylhamaudol -2.092 1 1 1 1 1 1 1 Seleno-L-methionine 1 36494 1 1 1 1 1 Ser-Ala-OH -2.709 1 1 1 1 1 1 1 Ser-Asp-OH -2.391 1 1 1 6404 1 1 1 Ser-Gly-OH 1 1 1 1 1 1 1 Ser-Met-OH 1 1 1 18245 1 1 1 Ser-Ser-OH -2.526 1 1 1 18952 1 1 1 Ser-Ser-OH -3.234 1 1 1 1 1 1 1 Ser-Thr-OH 1 1 1 1 1 1 1 Shanzhiside 1 1 1 1 1 1 1 Shihunine -4.832 1 1 1 1 1 1 1 Silver sulfadiazine 1 1 1 5138 1 1 1 Silver sulfadiazine -1.604 1 1 1 1 1 1 1 Sinapic acid -1.259 1 1 1 1 1 1 1 Solasonine 1 1 1 1 1 1 1 Sophoracoumestan A 1 1 1 1 1 1 1 Spirolaurenone -2.211 1 1 1 1 1 1 1 Spongipregnoloside C 1 1 1 1 1 1 1 SQDG(16:0/16:1(13Z)) 1 5096 1 1 1 1 1 ST638 1 1 1 1 1 1 1 Staurosporine 1 1 1 1 5665 1 1 Stealthin C 1 1 1 1 1 1 1 Stigmatellin A -0.969 1 1 1 1 1 1 1 Sucralose -1.429 1 1 1 1 1 1 1 Sulfentrazone 1 1 1 1 1 1 1 Sulfinpyrazone sulfone 1 1 1 1 1 1 1 Sulfuric acid -2.122 1 1 1 16213 1 1 1 Sulfuric acid -7.742 1 1 1 1 1 1 1 Sulindac sulfone glucuronide 1 1 1 1 1 1 1 Sunitinib 1 1 1 1 1 1 6181 Surinamensin 1 1 1 1 1 1 1 Syringin 1 1 1 1 1 1 1 Syringomethyl Reserpate 1 1 1 1 1 1 1 Tafluprost (free acid) 1 1 1 1 1 1 1 Taurochenodeoxycholic acid 7-sulfate 1 1 1 1 1 1 1 Tauroursocholic acid -3.87 1 1 1 1 1 1 1 Tauroursocholic acid -3.912 1 1 1 1 1 1 1 Terbacil 1 1 1 1 1 1 1 Tetragastrin 1 1 1 1 1 1 1 Thalsimine 1 1 1 1 1 1 1 Theophylline 1 1 1 1 1 1 1 Thiodiacetic acid -3.144 1 1 1 1 1 1 1 Thiodiacetic acid sulfoxide -2.327 1 1 1 1 1 9353 1 Thionazin 1 1 1 1 1 1 1 Thionazin -1.458 1 1 1 1 1 1 1 Thiopurine -1.781 1 10549 1 1 1 1 1 Thioridazine-2-sulfone-5-sulfoxide 1 1 1 1 1 1 1 Thiosulfic acid 1 1 1 1 1 1 1 Thiosulfic acid -4.409 1 1 1 1 1 1 1 Thiosulfic acid -5.493 1 1 1 1 1 1 1 Thr Gly Cys 1 1 1 1 1 1 1 Thr Leu -6.51 1 1 1 1 1 1 1 Thr-Phe4Cl-OH 1 1 1 1 1 1 1 Thymine 1 1 1 1 1 1 1 Tolylfluanid -2.33 1 1 1 1 1 1 1 Tos-Arg-CH2Cl 1 1 1 1 1 1 1 Triazolidinonethione 1 1 1 1 1 1 1 Tridiphane -7.665 1 1 1 1 1 1 1 Trimeprazine sulfoxide 1 1 1 1 1 1 1 Triphenyl phosphate 1 1 1 1 1 1 1 Triphyllin A 1 1 1 1 1 1 1 Trp His His 1 1 1 1 1 1 1 Trp Met Leu -1.485 1 1 1 1 1 1 1 Trp Val Val 1 1 1 1 1 1 1 Trp-HoPhe-OH -1.404 1 1 1 1 1 1 1 Trp-Met-OH 1 1 1 1 1 1 1 Tuliposide A 1 1 1 1 1 1 1 Tyr Tyr Pro 1 1 1 1 1 1 1 Tyramine glucuronide 1 1 1 1 1 1 1 Tyramine-O-sulfate -3.109 1 1 1 5504 1 1 1 Ubiquinone 1 1 1 1 1 1 1 UDP-4-dehydro-6-deoxy-D-glucose 1 1 1 1 1 1 1 Unoprostone isopropyl ester -1.498 1 1 1 1 1 1 1 Unoprostone isopropyl ester -1.534 6312 1 1 1 1 1 1 Urdamycin B 1 1 1 1 1 1 1 Urothion -2.154 1 1 1 7917 1 1 1 Ursodeoxycholic acid 3-sulfate 1 1 1 1 1 1 1 Ursodeoxycholic acid 3-sulfate -1.401 1 1 1 1 1 1 1 Val Trp Gly 1 1 1 1 1 1 1 Val Trp Gly -2.168 1 1 1 1 1 1 1 Valdecoxib 1 1 1 1 1 1 1 Valinopine 1 1 1 1 1 1 1 Valiolone 1 1 1 1 1 1 1 Vinclozolin 1 1 1 1 1 1 1 Vindoline 1 1 1 1 12847 1 1 Volkenin 1 1 1 1 1 1 1 Wightin -2.09 1 1 1 1 1 1 1 Xylobiose 1 1 1 1 1 1 1 zeleplon 1 1 1 1 1 5124 1 Zygadenine -1.523 1 1 1 1 1 1 1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Annotations CAS Number ChEBI ID Compound Name Ionization mode Mass Retention Time Score KEGG ID MS1 Composite Spectrum CompoundAlgo Formula Frequency HMP ID LMP ID 1176.783@0.99987495 1176.783@0.99987495 - 1176.783 0.99987495 (1211.7533, 3703.15)(1212.758, 3015.67)(1213.7552, 2706.25)(1214.756, 1288.59)(1175.7756, 17294.02)(1176.7792, 14016.65)(1177.7823, 6296.5)(1178.7852, 1741.93) FindByMolecularFeature 32 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=67.98, db=67.98, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937 - 340.207 2.0990937 67.98 C15090 (339.1997, 39201.73)(340.2029, 8407.43)(341.2012, 3117.77)(342.2011, 674.42) FindByMolecularFeature C22 H28 O3 32 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=61.50, db=61.50, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ] 12/8/4329 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane - 317.9551 5.6929693 61.5 C14714 (316.9478, 66310.18)(317.9515, 4203.17)(318.9522, 1742.19) FindByMolecularFeature C14 H10 Cl4 32 3?,12?-Dihydroxy-5?-cholan-24-oic Acid 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=99.22, db=99.22, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid - 392.2922 1.2611251 99.22 (783.577, 18748.34)(784.5802, 9780.53)(785.5843, 2990.59)(427.2618, 13192.05)(428.264, 3582.49)(429.261, 5446.86)(430.2629, 1443.07)(431.2745, 1090.07)(391.2849, 327398.03)(392.2882, 85669.89)(393.2909, 14085.12)(394.2929, 1703.6)(451.3062, 1917.16)(437.2902, 21128.62)(438.2938, 6210.02)(439.2947, 1447.09) FindByMolecularFeature C24 H40 O4 32 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=99.46, db=99.46, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001 - 392.2926 1.3375001 99.46 (783.5785, 265942.06)(784.5818, 141925.73)(785.5848, 40156.51)(786.5877, 8238.01)(787.5902, 1215.32)(427.2619, 148653.19)(428.265, 41652.17)(429.26, 51071.52)(430.2625, 13623.88)(431.2647, 2353.51)(391.2851, 1194795.5)(392.2887, 302060.47)(393.2914, 51496.52)(394.2941, 5821.95)(395.2876, 709.01)(451.3046, 2067.76)(452.3066, 1225.67)(437.2906, 135755.16)(438.2938, 36966.76)(439.296, 7924.96)(440.2957, 1396.52) FindByMolecularFeature C24 H40 O4 32 4-Hydroxyethinylestradiol 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=69.91, db=69.91, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol - 312.1758 0.99659365 69.91 (623.3431, 1553.71)(311.1685, 78482.36)(312.1717, 16110.83)(313.1689, 4664.17)(314.1702, 1129.92)(371.1897, 8385.02)(372.1917, 2156.73) FindByMolecularFeature C20 H24 O3 32 4-Hydroxyethinylestradiol -2.099 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=63.55, db=63.55, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol -2.099 - 312.1758 2.099 63.55 (311.1686, 60712.31)(312.1719, 11337.9)(313.1682, 4221.08)(314.1697, 1186.51) FindByMolecularFeature C20 H24 O3 32 4-Phosphopantothenoylcysteine 4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=58.64, db=58.64, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ] 7196-09-0 4-Phosphopantothenoylcysteine - 402.0851 0.9853438 58.64 C04352 (401.0778, 8597.89)(402.0802, 2363.51) FindByMolecularFeature C12 H23 N2 O9 P S 32 HMDB01117 6-(Isopropylthio)purine 6-(Isopropylthio)purine [ C8 H10 N4 S, overall=75.18, db=75.18, KEGG ID=C15347, METLIN ID=70820 ] 6-(Isopropylthio)purine - 240.0673 1.0309688 75.18 C15347 (239.0599, 70390.2)(240.061, 14756.78)(241.0581, 8981.62)(242.0592, 1219.47) FindByMolecularFeature C8 H10 N4 S 32 6,8-Dihydroxypurine 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=96.87, db=96.87, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine - 152.0334 1.9835312 96.87 (151.0263, 160198.56)(152.0301, 9181.02)(153.0311, 1342.97) FindByMolecularFeature C5 H4 N4 O2 32 HMDB01182 Aclacinomycin S Aclacinomycin S [ C36 H45 N O13, overall=82.62, db=82.62, KEGG ID=C18635, METLIN ID=72426 ] Aclacinomycin S - 699.2932 1.0401251 82.62 C18635 (698.2857, 20565.15)(699.2887, 7656.98)(700.291, 1940.67) FindByMolecularFeature C36 H45 N O13 32 Arabinosylhypoxanthine -3.0118744 Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=99.43, db=99.43, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine -3.0118744 - 268.0808 3.0118744 99.43 (535.1536, 1291.8)(303.0501, 6413.59)(304.0546, 852.37)(305.0475, 2423.14)(267.0736, 72725.22)(268.0767, 8701.68)(269.0792, 1402.77) FindByMolecularFeature C10 H12 N4 O5 32 HMDB03040 C10 H2 N4 O11 S [ C10 H2 N4 O11 S, overall=40.53, db=0.00, mfg=81.06 ] C10 H2 N4 O11 S - 385.9424 5.6937184 40.53 (384.935, 37586.82)(385.9383, 3024.4)(386.9396, 1216.58) FindByMolecularFeature C10 H2 N4 O11 S 32 C17 H2 O3 S5 [ C17 H2 O3 S5, overall=32.82, db=0.00, mfg=65.65 ] C17 H2 O3 S5 - 413.8595 6.064719 32.82 (412.8522, 6760.76)(413.8537, 2347.18)(414.854, 1176.87)(472.873, 871.41)(458.8589, 1375.1) FindByMolecularFeature C17 H2 O3 S5 32 C18 H16 N O4 S2 [ C18 H16 N O4 S2, overall=39.12, db=0.00, mfg=78.24 ] C18 H16 N O4 S2 - 374.0524 1.1075939 39.12 (373.0454, 84267.92)(374.046, 27260.71)(375.0431, 19151.53)(376.0431, 4933.71)(419.0503, 5978.95)(420.0515, 2116.5)(421.0484, 1838.12) FindByMolecularFeature C18 H16 N O4 S2 32 C21 H43 Cl O4 [ C21 H43 Cl O4, overall=49.72, db=0.00, mfg=99.43 ] C21 H43 Cl O4 - 394.2845 1.1103437 49.72 (393.2775, 43573.38)(394.2809, 10970.48)(395.2754, 15831.11)(396.2777, 3837.47)(397.2829, 690.29) FindByMolecularFeature C21 H43 Cl O4 32 C22 H23 Cl O3 [ C22 H23 Cl O3, overall=45.48, db=0.00, mfg=90.97 ] C22 H23 Cl O3 - 370.1348 2.0942502 45.48 (369.1267, 5603.36)(370.1275, 1667.53)(371.1247, 2042.63)(372.1274, 497.04) FindByMolecularFeature C22 H23 Cl O3 32 C23 H47 Cl O3 S [ C23 H47 Cl O3 S, overall=36.82, db=0.00, mfg=73.64 ] C23 H47 Cl O3 S - 438.2918 1.1105001 36.82 (437.2843, 8527.26)(438.2877, 2662.4)(439.2819, 3575.59)(440.2916, 902.57)(441.3017, 2154.0) FindByMolecularFeature C23 H47 Cl O3 S 32 C23 H5 Cl N3 [ C23 H5 Cl N3, overall=28.71, db=0.00, mfg=57.42 ] C23 H5 Cl N3 - 358.021 1.1075624 28.71 (715.0349, 743.36)(357.0131, 6180.5)(358.0142, 2327.05)(358.9985, 3278.71)(359.9966, 1109.18)(360.9914, 978.58) FindByMolecularFeature C23 H5 Cl N3 32 C25 H35 Cl N17 O4 [ C25 H35 Cl N17 O4, overall=49.08, db=0.00, mfg=98.16 ] C25 H35 Cl N17 O4 - 672.274 1.04 49.08 (671.2671, 35840.72)(672.2704, 12150.55)(673.2666, 12943.39)(674.2688, 4435.48)(675.269, 823.05) FindByMolecularFeature C25 H35 Cl N17 O4 32 C28 H31 Cl2 N O2 [ C28 H31 Cl2 N O2, overall=48.49, db=0.00, mfg=96.98 ] C28 H31 Cl2 N O2 - 483.1728 1.1143125 48.49 (518.1423, 13616.1)(519.1466, 3691.52)(520.1396, 13714.84)(521.1451, 4006.42)(522.1375, 4344.71)(523.149, 935.88)(524.1362, 954.97)(482.1655, 8319.31)(483.1668, 2627.84)(484.1627, 6770.61)(485.167, 2122.68)(486.1626, 1561.74) FindByMolecularFeature C28 H31 Cl2 N O2 32 C28 H38 N14 O7 [ C28 H38 N14 O7, overall=48.06, db=0.00, mfg=96.11 ] C28 H38 N14 O7 - 682.3032 1.0387499 48.06 (681.2963, 79856.95)(682.2994, 32172.78)(683.3022, 7899.51)(684.3045, 1321.52) FindByMolecularFeature C28 H38 N14 O7 32 C29 H40 S3 [ C29 H40 S3, overall=45.53, db=0.00, mfg=91.06 ] C29 H40 S3 - 484.23 1.1108438 45.53 (519.1967, 553.02)(483.2229, 20385.4)(484.2241, 7881.98)(485.224, 4141.9)(486.2259, 962.64) FindByMolecularFeature C29 H40 S3 32 C3 H N O S3 [ C3 H N O S3, overall=35.82, db=0.00, mfg=71.63 ] C3 H N O S3 - 162.921 0.9156562 35.82 (161.9137, 45706.46)(162.9143, 4080.76)(163.9129, 1868.5) FindByMolecularFeature C3 H N O S3 32 C32 H20 N6 O29 S [ C32 H20 N6 O29 S, overall=37.72, db=0.00, mfg=75.44 ] C32 H20 N6 O29 S - 983.9983 0.9164063 37.72 (982.9908, 18272.34)(983.9932, 4405.01)(984.9968, 1003.19) FindByMolecularFeature C32 H20 N6 O29 S 32 C33 H44 Cl2 N O12 [ C33 H44 Cl2 N O12, overall=39.05, db=0.00, mfg=78.10 ] C33 H44 Cl2 N O12 - 716.2236 1.0321249 39.05 (715.2161, 13218.71)(716.2206, 5202.25)(717.2159, 12947.92)(718.218, 4909.15)(719.2222, 909.3) FindByMolecularFeature C33 H44 Cl2 N O12 32 C34 H31 N2 O2 [ C34 H31 N2 O2, overall=41.11, db=0.00, mfg=82.22 ] C34 H31 N2 O2 - 499.2374 1.1102813 41.11 (498.23, 21108.08)(499.2358, 8369.62)(500.2367, 3334.53)(501.2387, 1250.68) FindByMolecularFeature C34 H31 N2 O2 32 C4 H2 N4 O3 S3 [ C4 H2 N4 O3 S3, overall=34.85, db=0.00, mfg=69.69 ] C4 H2 N4 O3 S3 - 249.9291 0.91643757 34.85 (248.9218, 34573.47)(249.923, 6101.36)(250.9234, 2692.95) FindByMolecularFeature C4 H2 N4 O3 S3 32 C6 H2 N O9 S [ C6 H2 N O9 S, overall=45.14, db=0.00, mfg=90.29 ] C6 H2 N O9 S - 263.9447 0.9162813 45.14 (262.9374, 14700.89)(263.9391, 1759.41)(264.9389, 1171.78) FindByMolecularFeature C6 H2 N O9 S 32 C8 H16 O S3 [ C8 H16 O S3, overall=39.32, db=0.00, mfg=78.64 ] C8 H16 O S3 - 224.0356 1.0305936 39.32 (447.0633, 3012.29)(448.0657, 874.27)(449.0642, 898.11)(223.0283, 108692.7)(224.0293, 21195.01)(225.0209, 14892.78)(226.0231, 2158.0)(269.0341, 819.82) FindByMolecularFeature C8 H16 O S3 32 C8 H16 O S3 -1.0939063 [ C8 H16 O S3, overall=34.85, db=0.00, mfg=69.70 ] C8 H16 O S3 -1.0939063 - 224.0356 1.0939063 34.85 (447.0638, 15203.1)(448.0645, 5735.54)(449.0611, 4722.9)(450.0616, 980.55)(493.0673, 1154.64)(223.0286, 27367.1)(224.0287, 5047.74)(225.0154, 13740.79) FindByMolecularFeature C8 H16 O S3 32 C9 H20 O S3 [ C9 H20 O S3, overall=39.10, db=0.00, mfg=78.21 ] C9 H20 O S3 - 240.0674 1.0916874 39.1 (239.06, 46296.69)(240.061, 10389.81)(241.0579, 6806.97)(242.058, 772.82)(285.0623, 622.41) FindByMolecularFeature C9 H20 O S3 32 Caohuoside D Caohuoside D [ C28 H34 O12, overall=71.20, db=71.20, Lipid ID=LMPK12112031, METLIN ID=50447 ] Caohuoside D - 562.2077 1.1108749 71.2 (561.2011, 8582.32)(562.203, 3372.31)(563.1965, 1204.25) FindByMolecularFeature C28 H34 O12 32 LMPK12112031 CAY10594 CAY10594 [ C26 H28 N4 O2, overall=86.63, db=86.63, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 - 428.2225 0.9445938 86.63 (427.2156, 39702.18)(428.2188, 11411.23)(429.2173, 3412.13)(430.2186, 653.13)(487.2339, 908.27) FindByMolecularFeature C26 H28 N4 O2 32 cholesterol sulfate cholesterol sulfate [ C27 H46 O4 S, overall=85.90, db=85.90, Lipid ID=LMST05020016, CAS ID=1256-86-6, KEGG ID=C18043, METLIN ID=5625, HMP ID=HMDB00653 ] 1256-86-6 cholesterol sulfate - 466.3111 0.83409363 85.9 C18043 (931.6153, 3254.56)(932.6188, 2242.41)(933.6217, 1137.18)(465.3041, 185329.0)(466.3073, 59640.57)(467.3144, 26005.71)(468.3197, 6449.24)(469.32, 1557.63) FindByMolecularFeature C27 H46 O4 S 32 HMDB00653 LMST05020016 DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) [ C45 H76 O5, overall=92.98, db=92.98, METLIN ID=59133, HMP ID=HMDB07663 ] DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0) - 696.5715 1.115875 92.98 (695.5642, 22392.0)(696.5661, 10148.71)(697.5704, 2589.84) FindByMolecularFeature C45 H76 O5 32 HMDB07663 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) [ C47 H80 O5, overall=90.27, db=90.27, METLIN ID=59243, HMP ID=HMDB07782 ] DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0) - 724.6028 1.1097813 90.27 (723.5955, 93557.86)(724.5988, 41050.24)(725.6014, 10958.0)(726.6036, 1721.82) FindByMolecularFeature C47 H80 O5 32 HMDB07782 Lauryl hydrogen sulfate Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=99.60, db=99.60, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate - 266.1551 0.83265626 99.6 C11166 (265.1478, 49822.47)(266.1508, 6809.57)(267.1461, 3076.04) FindByMolecularFeature C12 H26 O4 S 32 HMDB05004 Malyngamide T Malyngamide T [ C25 H38 Cl N O5, overall=61.04, db=61.04, METLIN ID=65411 ] Malyngamide T - 513.2496 1.1111563 61.04 (512.2431, 8224.77)(513.2462, 3934.35)(514.2294, 2536.74) FindByMolecularFeature C25 H38 Cl N O5 32 meso-Tartaric acid meso-Tartaric acid [ C4 H6 O6, overall=64.98, db=64.98, CAS ID=147-73-9, KEGG ID=C00552, METLIN ID=63253 ] 147-73-9 meso-Tartaric acid - 150.0169 1.0287187 64.98 C00552 (299.0298, 5417.38)(300.0276, 1484.09)(301.0258, 910.85)(184.9846, 893.05)(149.0097, 32822.9)(150.0113, 4364.19)(151.0073, 2530.17) FindByMolecularFeature C4 H6 O6 32 MG(0:0/18:0/0:0) MG(0:0/18:0/0:0) [ C21 H42 O4, overall=97.69, db=97.69, METLIN ID=62319, HMP ID=HMDB11535 ] MG(0:0/18:0/0:0) - 404.3133 1.1099688 97.69 (403.306, 55590.61)(404.3094, 15014.2)(405.3111, 2590.48) FindByMolecularFeature C21 H42 O4 32 HMDB11535 Neosakuranin Neosakuranin [ C22 H24 O10, overall=71.37, db=71.37, Lipid ID=LMPK12120306, METLIN ID=52109 ] Neosakuranin - 448.141 4.026593 71.37 (447.1338, 17869.68)(448.1368, 3825.23)(449.1388, 1018.78) FindByMolecularFeature C22 H24 O10 32 LMPK12120306 Nonate Nonate [ C9 H16 O4, overall=99.91, db=99.91, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate - 188.1048 1.2706873 99.91 (187.0977, 137874.56)(188.1011, 13560.36)(189.1027, 1897.52) FindByMolecularFeature C9 H16 O4 32 HMDB11717 Phoxim -1.1015 Phoxim [ C12 H15 N2 O3 P S, overall=45.89, db=45.89, CAS ID=14816-18-3, KEGG ID=C18757, METLIN ID=72530 ] 14816-18-3 Phoxim -1.1015 - 298.0545 1.1015 45.89 C18757 (333.0227, 4580.16)(334.025, 1444.86)(297.0472, 35287.13)(298.0483, 10031.13)(299.0372, 11092.49)(300.0344, 2633.19) FindByMolecularFeature C12 H15 N2 O3 P S 32 Phytuberin Phytuberin [ C17 H26 O4, overall=94.64, db=94.64, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin - 294.1832 1.1591876 94.64 C09709 (329.1523, 2597.87)(293.1759, 39563.25)(294.179, 8759.16)(295.1854, 1940.02) FindByMolecularFeature C17 H26 O4 32 PI(22:0/18:3(9Z,12Z,15Z)) PI(22:0/18:3(9Z,12Z,15Z)) [ C49 H89 O13 P, overall=82.34, db=82.34, Lipid ID=LMGP06010681, METLIN ID=80703 ] PI(22:0/18:3(9Z,12Z,15Z)) - 916.6059 1.0070313 82.34 (951.5737, 1099.04)(952.5807, 733.23)(915.599, 7258.71)(916.6029, 4906.43)(917.605, 1801.68) FindByMolecularFeature C49 H89 O13 P 32 LMGP06010681 Pregna-4,16-diene-3,11,20-trione -2.0986874 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=66.07, db=66.07, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -2.0986874 - 326.1915 2.0986874 66.07 C15146 (325.1844, 62636.6)(326.1874, 12027.31)(327.184, 3603.53)(328.1804, 853.98) FindByMolecularFeature C21 H26 O3 32 Pseudouridine Pseudouridine [ C9 H12 N2 O6, overall=99.20, db=99.20, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine - 244.0698 1.690406 99.2 C02067 (279.0389, 36401.23)(280.042, 4152.26)(281.0364, 12298.41)(282.0405, 1690.18)(243.062, 57924.24)(244.0653, 6643.52)(245.0677, 1534.48)(289.0681, 7035.36)(290.0704, 1303.18) FindByMolecularFeature C9 H12 N2 O6 32 HMDB00767 Rishitin Rishitin [ C14 H22 O2, overall=85.55, db=85.55, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin - 222.1618 1.1579374 85.55 C09715 (503.336, 1403.86)(504.3392, 825.26)(257.1338, 565.87)(221.1545, 16498.26)(222.1578, 2898.88)(281.175, 706.46)(267.1598, 1508.66) FindByMolecularFeature C14 H22 O2 32 Sulfaphenazole Sulfaphenazole [ C15 H14 N4 O2 S, overall=70.28, db=70.28, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ] 526-08-9 Sulfaphenazole - 314.0855 1.0267502 70.28 D01954 (313.0783, 49746.0)(314.0791, 13816.42)(315.0767, 8887.36)(316.0783, 1447.09) FindByMolecularFeature C15 H14 N4 O2 S 32 XAV939 XAV939 [ C14 H11 F3 N2 O S, overall=37.08, db=37.08, CAS ID=284028-89-3, METLIN ID=45564 ] 284028-89-3 XAV939 - 372.0732 1.085625 37.08 (371.0661, 17498.78)(372.0666, 5838.75) FindByMolecularFeature C14 H11 F3 N2 O S 32 173.8501@2.3866448 173.8501@2.3866448 - 173.8501 2.3866448 (172.8429, 16618.71)(173.8425, 1564.78)(174.8398, 17415.06)(175.84, 2251.2) FindByMolecularFeature 31 179.8517@1.0234195 179.8517@1.0234195 - 179.8517 1.0234195 (178.8443, 19129.2)(179.844, 2228.37)(180.8422, 19013.91)(181.8418, 1837.94) FindByMolecularFeature 31 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=67.54, db=67.54, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998 - 340.2071 2.4069998 67.54 C15090 (339.1999, 56767.07)(340.2028, 12622.08)(341.1996, 4170.56)(342.201, 747.87) FindByMolecularFeature C22 H28 O3 31 2,6-Dichloro-para-phenylenediamine 2,6-Dichloro-para-phenylenediamine [ C6 H6 Cl2 N2, overall=54.30, db=54.30, CAS ID=609-20-1, KEGG ID=C19399, METLIN ID=73102 ] 609-20-1 2,6-Dichloro-para-phenylenediamine - 175.9897 0.70719355 54.3 C19399 (174.9825, 109390.83)(175.9857, 4376.09) FindByMolecularFeature C6 H6 Cl2 N2 31 2-oxo-octadecanoic acid 2-oxo-octadecanoic acid [ C18 H34 O3, overall=84.77, db=84.77, KEGG ID=C00869, METLIN ID=35809 ] 2-oxo-octadecanoic acid - 298.2505 1.1077098 84.77 C00869 (595.4937, 1186.2)(297.2431, 16250.09)(298.246, 3187.78) FindByMolecularFeature C18 H34 O3 31 allopurinol allopurinol [ C5 H4 N4 O, overall=92.70, db=92.70, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol - 136.0385 2.7853875 92.7 C06816 (317.0744, 638.62)(135.0313, 60073.2)(136.0355, 2946.97)(137.0338, 1829.28) FindByMolecularFeature C5 H4 N4 O 31 C15 H2 O17 -5.6961946 [ C15 H2 O17, overall=42.27, db=0.00, mfg=84.54 ] C15 H2 O17 -5.6961946 - 453.9297 5.6961946 42.27 (452.9222, 27707.98)(453.9262, 2295.03)(454.9267, 1211.96) FindByMolecularFeature C15 H2 O17 31 C18 H2 O19 [ C18 H2 O19, overall=39.60, db=0.00, mfg=79.20 ] C18 H2 O19 - 521.9169 5.6914506 39.6 (1042.8188, 1074.75)(520.9097, 24479.48)(521.9136, 2864.7)(522.9147, 1218.54) FindByMolecularFeature C18 H2 O19 31 C32 H31 Cl2 N3 O2 S2 [ C32 H31 Cl2 N3 O2 S2, overall=46.89, db=0.00, mfg=93.78 ] C32 H31 Cl2 N3 O2 S2 - 623.1235 1.1153551 46.89 (622.1165, 5507.86)(623.1181, 2666.39)(624.114, 5518.16)(625.1164, 2087.36)(626.1118, 1927.66)(627.113, 451.33)(628.1106, 260.12)(682.1344, 1087.94) FindByMolecularFeature C32 H31 Cl2 N3 O2 S2 31 C5 H O6 S [ C5 H O6 S, overall=35.64, db=0.00, mfg=71.29 ] C5 H O6 S - 188.9491 6.0674186 35.64 (376.8912, 4249.93)(377.8914, 1602.95)(187.9418, 20274.77)(188.9437, 3723.46)(189.9438, 1295.39) FindByMolecularFeature C5 H O6 S 31 C8 H10 N7 O2 S2 [ C8 H10 N7 O2 S2, overall=40.01, db=0.00, mfg=80.02 ] C8 H10 N7 O2 S2 - 300.0339 1.1319679 40.01 (299.0264, 34260.99)(300.027, 8194.11)(301.0237, 6123.77)(302.0206, 1099.01)(345.0319, 2461.81)(346.0323, 865.37) FindByMolecularFeature C8 H10 N7 O2 S2 31 C9 H N O2 [ C9 H N O2, overall=36.46, db=0.00, mfg=72.92 ] C9 H N O2 - 154.9995 0.7070001 36.46 (153.9924, 120667.15)(154.9959, 5731.38) FindByMolecularFeature C9 H N O2 31 C9 H2 N2 O5 S [ C9 H2 N2 O5 S, overall=42.48, db=0.00, mfg=84.95 ] C9 H2 N2 O5 S - 249.9679 5.692839 42.48 (248.9607, 54463.32)(249.9646, 2834.99)(250.9653, 1634.59) FindByMolecularFeature C9 H2 N2 O5 S 31 DL-8-hydroxy stearic acid DL-8-hydroxy stearic acid [ C18 H36 O3, overall=99.91, db=99.91, Lipid ID=LMFA01050060, METLIN ID=35438 ] DL-8-hydroxy stearic acid - 300.2664 1.111387 99.91 (335.2316, 1831.86)(299.2593, 256176.17)(300.2626, 50729.42)(301.2651, 6908.35)(302.2676, 772.09) FindByMolecularFeature C18 H36 O3 31 LMFA01050060 Doisynoestrol Doisynoestrol [ C19 H22 O3, overall=57.76, db=57.76, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol - 298.1602 1.0028065 57.76 C15453 (297.153, 27097.96)(298.1562, 5282.56)(299.1529, 2535.61) FindByMolecularFeature C19 H22 O3 31 Fluvoxamine Fluvoxamine [ C15 H21 F3 N2 O2, overall=76.99, db=76.99, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine - 318.1578 2.0098388 76.99 C07571 (635.3065, 580.11)(353.1272, 5779.29)(354.131, 1406.58)(355.1301, 2061.46)(317.1507, 20868.34)(318.1541, 4105.11)(319.1587, 1101.42) FindByMolecularFeature C15 H21 F3 N2 O2 31 Pantothenic Acid Pantothenic Acid [ C9 H17 N O5, overall=99.70, db=99.70, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 Pantothenic Acid - 219.1107 2.493258 99.7 C00864 (437.2168, 878.04)(254.0805, 3836.47)(255.0875, 952.79)(256.0777, 1759.62)(218.1035, 123448.75)(219.107, 12875.99)(220.1085, 2297.84) FindByMolecularFeature C9 H17 N O5 31 Pregna-4,16-diene-3,11,20-trione Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=68.74, db=68.74, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione - 326.1915 0.9774839 68.74 C15146 (651.3733, 2025.07)(652.3775, 715.6)(361.1636, 596.0)(325.1843, 74771.34)(326.1874, 14665.21)(327.185, 3976.11)(328.1857, 635.53)(371.1883, 8089.46)(372.1908, 2067.28) FindByMolecularFeature C21 H26 O3 31 Ptilosteroid B Ptilosteroid B [ C21 H34 O7 S, overall=84.71, db=84.71, Lipid ID=LMST02030213, METLIN ID=84303 ] Ptilosteroid B - 430.2017 1.1154517 84.71 (465.1698, 1119.75)(429.1946, 10049.67)(430.1969, 3290.72)(431.1962, 1490.47)(489.2166, 908.58)(475.1988, 1207.04) FindByMolecularFeature C21 H34 O7 S 31 LMST02030213 Sulfaphenazole -1.0698388 Sulfaphenazole [ C15 H14 N4 O2 S, overall=69.19, db=69.19, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ] 526-08-9 Sulfaphenazole -1.0698388 - 314.0856 1.0698388 69.19 D01954 (313.0784, 29111.59)(314.0795, 8103.46)(315.0753, 5452.54)(316.0748, 832.72) FindByMolecularFeature C15 H14 N4 O2 S 31 11-lauroleic acid 11-lauroleic acid [ C12 H22 O2, overall=86.96, db=86.96, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid - 198.162 1.1258334 86.96 (197.1548, 30466.55)(198.1581, 4396.66)(257.1733, 852.86)(431.2963, 763.89)(243.1571, 587.29) FindByMolecularFeature C12 H22 O2 30 LMFA01030043 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=69.86, db=69.86, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone - 340.2071 0.98550004 69.86 C15090 (375.178, 549.58)(339.1995, 42474.73)(340.203, 8367.02)(341.1998, 2684.54)(342.2029, 438.85)(399.2186, 912.93) FindByMolecularFeature C22 H28 O3 30 3,7,12-Trioxochola-1,4-dien-24-oic Acid 3,7,12-Trioxochola-1,4-dien-24-oic Acid [ C24 H30 O5, overall=73.19, db=73.19, METLIN ID=42942 ] 3,7,12-Trioxochola-1,4-dien-24-oic Acid - 458.233 1.1106 73.19 (457.2257, 76359.41)(458.228, 24377.98)(459.2154, 12065.72)(460.21, 2690.4) FindByMolecularFeature C24 H30 O5 30 Acetylenedicarboxylate Acetylenedicarboxylate [ C4 H2 O4, overall=71.48, db=71.48, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ] 142-45-0 Acetylenedicarboxylate - 113.9928 5.691934 71.48 C03248 (112.9856, 93189.89)(113.9895, 2651.27)(114.9893, 1217.21) FindByMolecularFeature C4 H2 O4 30 C13 H O5 S2 [ C13 H O5 S2, overall=41.92, db=0.00, mfg=83.84 ] C13 H O5 S2 - 300.9263 6.0635667 41.92 (299.919, 8542.22)(300.9195, 1760.55)(301.9183, 729.26) FindByMolecularFeature C13 H O5 S2 30 C27 H23 N4 S3 [ C27 H23 N4 S3, overall=46.02, db=0.00, mfg=92.03 ] C27 H23 N4 S3 - 499.1092 0.9900332 46.02 (498.1011, 5976.37)(499.104, 2096.23)(500.1019, 1262.23)(558.1241, 631.89) FindByMolecularFeature C27 H23 N4 S3 30 C28 H38 N4 S [ C28 H38 N4 S, overall=48.70, db=0.00, mfg=97.39 ] C28 H38 N4 S - 462.2818 1.1101335 48.7 (497.2507, 10104.86)(461.2741, 2170.93)(462.2778, 979.93)(463.2798, 1142.34)(507.28, 10635.64)(508.282, 3408.25)(509.282, 1183.76) FindByMolecularFeature C28 H38 N4 S 30 C6 H10 N4 O3 [ C6 H10 N4 O3, overall=48.92, db=0.00, mfg=97.84 ] C6 H10 N4 O3 - 186.0754 2.1592336 48.92 (221.0452, 8994.67)(222.0475, 1307.18)(223.043, 3171.22)(185.0681, 59733.84)(186.0716, 4210.9)(187.0682, 582.6) FindByMolecularFeature C6 H10 N4 O3 30 Doisynoestrol -2.0982997 Doisynoestrol [ C19 H22 O3, overall=58.02, db=58.02, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -2.0982997 - 298.1603 2.0982997 58.02 C15453 (641.3184, 710.73)(297.153, 18863.87)(298.156, 4545.74)(299.1513, 1969.71) FindByMolecularFeature C19 H22 O3 30 N-methylundec-10-enamide N-methylundec-10-enamide [ C12 H23 N O, overall=79.05, db=79.05, METLIN ID=65467 ] N-methylundec-10-enamide - 243.1832 1.3350669 79.05 (242.1764, 12905.48)(243.179, 2615.47) FindByMolecularFeature C12 H23 N O 30 Phytuberin -1.1075332 Phytuberin [ C17 H26 O4, overall=96.19, db=96.19, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -1.1075332 - 294.1835 1.1075332 96.19 C09709 (293.1758, 14628.19)(294.1794, 2932.09)(295.1825, 880.69)(353.1974, 1154.47) FindByMolecularFeature C17 H26 O4 30 Ribonic acid Ribonic acid [ C5 H10 O6, overall=67.33, db=67.33, Lipid ID=LMFA01050411, CAS ID=17812-24-7, KEGG ID=C01685, METLIN ID=3290, HMP ID=HMDB00867 ] 17812-24-7 Ribonic acid - 166.048 1.0301 67.33 C01685 (165.0408, 76309.38)(166.0423, 9280.44)(167.0387, 6205.77)(168.0375, 450.72) FindByMolecularFeature C5 H10 O6 30 HMDB00867 LMFA01050411 Thiodiacetic acid sulfoxide Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=96.84, db=96.84, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide - 226.0152 1.0863667 96.84 C14873 (225.0076, 70209.56)(226.0109, 7289.05)(227.0068, 4210.14)(228.0123, 248.15) FindByMolecularFeature C4 H6 O5 S 30 Thonningianin B Thonningianin B [ C35 H30 O17, overall=57.55, db=57.55, Lipid ID=LMPK12120466, METLIN ID=52269 ] Thonningianin B - 768.1485 0.9567 57.55 (767.1417, 3001.78)(768.143, 1553.32)(769.1485, 626.58) FindByMolecularFeature C35 H30 O17 30 LMPK12120466 Tropolone Tropolone [ C7 H6 O2, overall=98.41, db=98.41, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ] 533-75-5 Tropolone - 122.0368 1.1207664 98.41 C15474 (243.0647, 1145.76)(303.0895, 825.64)(121.0295, 69577.41)(122.0327, 5157.18)(123.0427, 923.53)(167.038, 892.75) FindByMolecularFeature C7 H6 O2 30 1133.804@5.6923113 1133.804@5.6923113 - 1133.804 5.6923113 (1132.7972, 9944.75)(1133.8, 2505.43)(1134.7924, 851.87)(1178.7897, 1539.14) FindByMolecularFeature 29 1201.7913@5.6953793 1201.7913@5.6953793 - 1201.7913 5.6953793 (1200.7833, 8361.02)(1201.7856, 2276.34)(1202.7833, 890.27)(1246.7789, 1770.23) FindByMolecularFeature 29 135.9019@0.91689664 135.9019@0.91689664 - 135.9019 0.91689664 (134.8946, 49491.45)(135.8949, 5261.62)(136.8917, 16561.97)(137.8917, 1632.45) FindByMolecularFeature 29 C38 H81 N4 O3 [ C38 H81 N4 O3, overall=46.96, db=0.00, mfg=93.93 ] C38 H81 N4 O3 - 641.6317 3.615862 46.96 (640.624, 8241.1)(641.6275, 3731.43)(642.6299, 1295.14) FindByMolecularFeature C38 H81 N4 O3 29 Leu Tyr Trp Leu Tyr Trp [ C26 H32 N4 O5, overall=65.60, db=65.60, METLIN ID=16751 ] Leu Tyr Trp - 540.2595 1.1098622 65.6 (539.2525, 5056.53)(540.2536, 2131.82)(541.2545, 1682.97) FindByMolecularFeature C26 H32 N4 O5 29 Phe Tyr Ile Phe Tyr Ile [ C24 H31 N3 O5, overall=16.91, db=16.91, METLIN ID=16633 ] Phe Tyr Ile - 441.2301 1.1118621 16.91 (941.4752, 4902.55)(942.4777, 2424.91)(476.1987, 562.46)(440.2233, 3277.56)(441.2246, 1326.63)(442.2239, 811.68)(486.223, 1229.08) FindByMolecularFeature C24 H31 N3 O5 29 (R)-(+)-2-Pyrrolidone-5-carboxylic acid (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=43.15, db=43.15, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid - 129.0428 6.063321 43.15 C02237 (128.0351, 5937.86)(188.0568, 6953.01)(189.0515, 1655.19)(174.041, 5653.21) FindByMolecularFeature C5 H7 N O3 28 HMDB00805 90.9771@2.1780713 90.9771@2.1780713 - 90.9771 2.1780713 (180.9465, 1413.32)(125.9464, 3599.84)(126.9521, 798.12)(127.9437, 1200.45)(226.9549, 529.26)(89.9698, 7221.29) FindByMolecularFeature 28 C15 H26 Cl2 N2 S4 [ C15 H26 Cl2 N2 S4, overall=21.20, db=0.00, mfg=42.39 ] C15 H26 Cl2 N2 S4 - 432.0397 1.1103214 21.2 (431.0324, 6278.17)(432.0338, 2191.38)(433.0153, 5823.82)(434.017, 2138.94)(435.0064, 2138.77) FindByMolecularFeature C15 H26 Cl2 N2 S4 28 C23 H4 N O25 S [ C23 H4 N O25 S, overall=39.78, db=0.00, mfg=79.55 ] C23 H4 N O25 S - 725.8796 5.689715 39.78 (1450.7404, 1721.83)(724.872, 15191.77)(725.8751, 2274.96)(726.8747, 753.73)(1486.7405, 893.01) FindByMolecularFeature C23 H4 N O25 S 28 C4 H4 O S4 [ C4 H4 O S4, overall=31.11, db=0.00, mfg=62.22 ] C4 H4 O S4 - 195.9131 1.1115358 31.11 (194.9061, 9862.9)(195.9062, 1454.78)(196.906, 940.16) FindByMolecularFeature C4 H4 O S4 28 C9 H13 N6 O2 [ C9 H13 N6 O2, overall=35.84, db=0.00, mfg=71.67 ] C9 H13 N6 O2 - 237.1113 1.1088215 35.84 (473.2182, 1073.27)(236.1036, 4485.89)(237.1039, 885.58)(238.1082, 525.7)(509.197, 2870.17)(510.2017, 1040.82)(511.2119, 912.9) FindByMolecularFeature C9 H13 N6 O2 28 Cyclocreatine Cyclocreatine [ C5 H9 N3 O2, overall=94.37, db=94.37, CAS ID=35404-50-3, METLIN ID=44140 ] 35404-50-3 Cyclocreatine - 143.0695 2.159643 94.37 (285.1358, 992.82)(331.1396, 1149.54)(142.0623, 21607.36)(143.066, 1675.94)(144.067, 709.54) FindByMolecularFeature C5 H9 N3 O2 28 Dinoterb Dinoterb [ C10 H12 N2 O5, overall=99.45, db=99.45, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ] 1420-07-1 Dinoterb - 240.0748 0.9644643 99.45 C18671 (239.0677, 730031.25)(240.0706, 84073.65)(241.0725, 12013.66)(242.0753, 1014.52)(515.1237, 2772.14)(516.1248, 879.92)(517.1184, 989.78) FindByMolecularFeature C10 H12 N2 O5 28 Doisynoestrol -2.4055 Doisynoestrol [ C19 H22 O3, overall=57.56, db=57.56, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -2.4055 - 298.1603 2.4055 57.56 C15453 (641.3164, 389.43)(642.3206, 689.11)(297.1529, 17395.15)(298.156, 3963.5)(299.15, 5276.92)(300.1524, 1072.48)(631.2876, 859.91) FindByMolecularFeature C19 H22 O3 28 Phoxim Phoxim [ C12 H15 N2 O3 P S, overall=45.87, db=45.87, CAS ID=14816-18-3, KEGG ID=C18757, METLIN ID=72530 ] 14816-18-3 Phoxim - 298.0546 1.0278214 45.87 C18757 (333.0218, 2072.46)(334.0254, 770.63)(297.0473, 6449.88)(298.0482, 1640.44)(299.0339, 1852.75) FindByMolecularFeature C12 H15 N2 O3 P S 28 Thiobenzamide S,S-dioxide Thiobenzamide S,S-dioxide [ C7 H7 N O2 S, overall=77.26, db=77.26, KEGG ID=C16285, METLIN ID=71173 ] Thiobenzamide S,S-dioxide - 215.0254 1.5110358 77.26 C16285 (429.0408, 3653.27)(430.0449, 957.75)(214.0183, 200000.16)(215.0212, 19652.2) FindByMolecularFeature C7 H7 N O2 S 28 ?,?-Trehalose -6.0528526 ?,?-Trehalose [ C12 H22 O11, overall=52.34, db=52.34, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ] 99-20-7 ?,?-Trehalose -6.0528526 - 342.1162 6.0528526 52.34 C01083 (377.0849, 1907.03)(341.109, 5089.87)(342.1151, 1283.28)(343.1194, 1287.33)(387.1151, 4838.31)(388.1152, 1199.47) FindByMolecularFeature C12 H22 O11 27 1031.8228@5.70126 1031.8228@5.70126 - 1031.8228 5.70126 (1030.8156, 8410.03)(1031.817, 1663.16) FindByMolecularFeature 27 1065.8167@5.700629 1065.8167@5.700629 - 1065.8167 5.700629 (1064.809, 10589.63)(1065.8116, 2050.71)(1066.8138, 605.63)(1110.8062, 1072.17) FindByMolecularFeature 27 1269.7792@5.691889 1269.7792@5.691889 - 1269.7792 5.691889 (1268.7706, 7101.21)(1269.7754, 1906.38)(1270.7728, 1079.95)(1314.7659, 1716.5) FindByMolecularFeature 27 154.876@2.0932224 154.876@2.0932224 - 154.876 2.0932224 (153.8688, 30101.81)(154.8689, 4957.94)(155.8658, 17971.69)(156.8618, 2265.64) FindByMolecularFeature 27 18-hydroxy-9R,10S-epoxy-stearic acid 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=84.13, db=84.13, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid - 314.2451 1.1693335 84.13 (349.2106, 1350.28)(313.2378, 23751.15)(314.2415, 4338.62) FindByMolecularFeature C18 H34 O4 27 LMFA02000003 4-Amino-7-chloroquinoline 4-Amino-7-chloroquinoline [ C9 H7 Cl N2, overall=62.11, db=62.11, CAS ID=1198-40-9, METLIN ID=1728 ] 1198-40-9 4-Amino-7-chloroquinoline - 224.0356 1.1313703 62.11 (223.0285, 26459.62)(224.029, 5445.5)(225.0224, 5319.22)(226.0252, 642.49) FindByMolecularFeature C9 H7 Cl N2 27 Aziridyl benzoquinone Aziridyl benzoquinone [ C16 H22 N2 O6, overall=34.72, db=34.72, CAS ID=800-24-8, KEGG ID=C19333, METLIN ID=73040 ] 800-24-8 Aziridyl benzoquinone - 384.1499 2.091852 34.72 C19333 (383.1454, 5142.94)(384.1471, 1456.09)(385.1409, 2290.77) FindByMolecularFeature C16 H22 N2 O6 27 Bromophos-ethyl Bromophos-ethyl [ C10 H12 Br Cl2 O3 P S, overall=44.78, db=44.78, CAS ID=4824-78-6, KEGG ID=C18966, METLIN ID=72725 ] 4824-78-6 Bromophos-ethyl - 391.8777 6.0662594 44.78 C18966 (390.8703, 13183.69)(391.8714, 3783.16)(392.8708, 1880.22) FindByMolecularFeature C10 H12 Br Cl2 O3 P S 27 C11 H2 Cl3 O8 S3 [ C11 H2 Cl3 O8 S3, overall=23.81, db=0.00, mfg=47.62 ] C11 H2 Cl3 O8 S3 - 462.7989 1.1137778 23.81 (461.792, 2581.23)(462.7936, 1366.39)(521.8116, 1851.73)(507.7972, 2235.77)(508.8002, 929.41) FindByMolecularFeature C11 H2 Cl3 O8 S3 27 C14 H13 N4 [ C14 H13 N4, overall=23.74, db=0.00, mfg=47.49 ] C14 H13 N4 - 237.1126 1.1598518 23.74 (236.1055, 11364.67)(237.1105, 4485.66)(509.1977, 781.48) FindByMolecularFeature C14 H13 N4 27 C27 H2 N4 O28 S [ C27 H2 N4 O28 S, overall=34.13, db=0.00, mfg=68.26 ] C27 H2 N4 O28 S - 861.8547 5.6945553 34.13 (860.8476, 10695.48)(861.8506, 1653.73)(862.8496, 633.98) FindByMolecularFeature C27 H2 N4 O28 S 27 C28 H25 N4 S3 [ C28 H25 N4 S3, overall=45.51, db=0.00, mfg=91.02 ] C28 H25 N4 S3 - 513.1243 0.9752964 45.51 (512.117, 7600.67)(513.1196, 2709.33)(514.1188, 1468.23) FindByMolecularFeature C28 H25 N4 S3 27 C28 H8 N3 O28 S3 [ C28 H8 N3 O28 S3, overall=30.71, db=0.00, mfg=61.42 ] C28 H8 N3 O28 S3 - 929.8419 5.705148 30.71 (928.8347, 10306.64)(929.8384, 1869.81)(930.8426, 587.31) FindByMolecularFeature C28 H8 N3 O28 S3 27 C3 H2 Cl O -2.2995186 [ C3 H2 Cl O, overall=23.55, db=0.00, mfg=47.10 ] C3 H2 Cl O -2.2995186 - 88.98 2.2995186 23.55 (176.9523, 2141.06)(123.9491, 5623.72)(87.9727, 9360.06)(88.9705, 682.32)(89.9697, 6044.39) FindByMolecularFeature C3 H2 Cl O 27 C38 H37 N S2 [ C38 H37 N S2, overall=43.54, db=0.00, mfg=87.08 ] C38 H37 N S2 - 571.2384 1.1101112 43.54 (570.2306, 7222.34)(571.2321, 2979.73)(572.2259, 1328.44) FindByMolecularFeature C38 H37 N S2 27 Lys Lys Trp -1.3388147 Lys Lys Trp [ C23 H36 N6 O4, overall=81.34, db=81.34, METLIN ID=23569 ] Lys Lys Trp -1.3388147 - 460.2798 1.3388147 81.34 (459.2721, 9381.4)(460.2762, 3063.66)(461.2812, 1243.49)(505.2728, 568.69) FindByMolecularFeature C23 H36 N6 O4 27 Methylsuccinic acid Methylsuccinic acid [ C5 H8 O4, overall=86.98, db=86.98, Lipid ID=LMFA01170119, CAS ID=498-21-5, KEGG ID=C08645, METLIN ID=3710, HMP ID=HMDB01844 ] 498-21-5 Methylsuccinic acid - 132.0421 1.6078148 86.98 C08645 (131.0348, 46772.29)(132.0415, 4227.38)(133.0387, 1016.46)(191.0562, 632.06) FindByMolecularFeature C5 H8 O4 27 HMDB01844 LMFA01170119 Teniposide Teniposide [ C32 H32 O13 S, overall=62.31, db=62.31, CAS ID=29767-20-2, KEGG ID=C11153, METLIN ID=44406 ] 29767-20-2 Teniposide - 656.1549 1.1642592 62.31 C11153 (655.1476, 5032.55)(656.1521, 1324.39) FindByMolecularFeature C32 H32 O13 S 27 Tetradecyl sulfate Tetradecyl sulfate [ C14 H30 O4 S, overall=96.47, db=96.47, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ] 139-88-8 Tetradecyl sulfate - 294.1853 0.8254815 96.47 D06882 (293.1783, 19430.35)(294.1814, 3146.76)(295.179, 1273.59) FindByMolecularFeature C14 H30 O4 S 27 Thiodiacetic acid sulfoxide -1.2115927 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=96.86, db=96.86, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.2115927 - 226.0152 1.2115927 96.86 C14873 (225.0073, 61561.27)(226.0108, 5419.43)(227.0082, 4070.19)(228.0177, 411.99) FindByMolecularFeature C4 H6 O5 S 27 1235.7848@5.685308 1235.7848@5.685308 - 1235.7848 5.685308 (1270.7643, 614.52)(1234.7784, 5542.87)(1235.779, 1317.63) FindByMolecularFeature 26 1439.7452@5.693731 1439.7452@5.693731 - 1439.7452 5.693731 (1474.7216, 741.06)(1438.7406, 2242.64)(1439.7397, 1403.13) FindByMolecularFeature 26 4-Hydroxyethinylestradiol -2.409308 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=72.67, db=72.67, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol -2.409308 - 312.1757 2.409308 72.67 (623.3392, 705.32)(311.1683, 75807.7)(312.1716, 15015.05)(313.1672, 3709.38)(314.1695, 493.27) FindByMolecularFeature C20 H24 O3 26 8-tridecynoic acid 8-tridecynoic acid [ C13 H22 O2, overall=61.78, db=61.78, METLIN ID=35255 ] 8-tridecynoic acid - 210.1614 1.1728461 61.78 (479.3358, 4745.63)(480.3404, 1720.67)(209.1517, 3023.01)(269.1752, 2157.2)(255.1558, 2849.09)(256.1569, 561.22) FindByMolecularFeature C13 H22 O2 26 963.8358@5.670654 963.8358@5.670654 - 963.8358 5.670654 (962.8287, 7469.49)(963.8315, 1481.76) FindByMolecularFeature 26 C24 H37 Cl N3 O3 [ C24 H37 Cl N3 O3, overall=46.04, db=0.00, mfg=92.08 ] C24 H37 Cl N3 O3 - 450.2515 1.3381537 46.04 (485.2263, 684.82)(449.2442, 16871.89)(450.2475, 4451.53)(451.2441, 5200.91)(452.246, 1503.14)(453.2519, 951.36) FindByMolecularFeature C24 H37 Cl N3 O3 26 C35 H35 N S2 -1.3381155 [ C35 H35 N S2, overall=44.96, db=0.00, mfg=89.91 ] C35 H35 N S2 -1.3381155 - 533.22 1.3381155 44.96 (532.2129, 24685.41)(533.216, 10601.01)(534.2176, 4590.22)(592.2329, 1703.36)(593.2361, 743.51)(578.2189, 5934.12)(579.223, 2884.49)(580.2224, 1105.53) FindByMolecularFeature C35 H35 N S2 26 Fluvoxamine -2.0961537 Fluvoxamine [ C15 H21 F3 N2 O2, overall=82.26, db=82.26, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine -2.0961537 - 318.1579 2.0961537 82.26 C07571 (353.1269, 49877.86)(354.13, 10574.67)(355.1247, 15832.62)(356.1288, 3699.04)(317.1506, 330945.03)(318.1536, 67457.8)(319.1575, 8197.19)(320.1607, 1076.42) FindByMolecularFeature C15 H21 F3 N2 O2 26 lambda Isostearic acid lambda Isostearic acid [ C18 H36 O2, overall=81.55, db=81.55, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ] 31478-84-9 lambda Isostearic acid - 284.2716 1.0751538 81.55 (283.2641, 7263.05)(284.2679, 1762.32) FindByMolecularFeature C18 H36 O2 26 LMFA01020093 Lys Arg Arg Lys Arg Arg [ C18 H38 N10 O4, overall=67.09, db=67.09, METLIN ID=23439 ] Lys Arg Arg - 458.3049 1.1101153 67.09 (457.3, 5543.03)(458.3064, 1723.82) FindByMolecularFeature C18 H38 N10 O4 26 Tyramine-O-sulfate Tyramine-O-sulfate [ C8 H11 N O4 S, overall=98.84, db=98.84, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ] 30223-92-8 Tyramine-O-sulfate - 217.0411 1.5035771 98.84 (433.0736, 4133.75)(216.0341, 380968.0)(217.0368, 37797.88)(218.0315, 19839.51)(219.0336, 1825.04) FindByMolecularFeature C8 H11 N O4 S 26 HMDB06409 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.58, db=99.58, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798 - 408.2869 1.8586798 99.58 (815.5684, 77185.95)(816.5714, 37387.44)(817.5747, 11588.03)(818.5775, 2271.49)(443.2577, 37029.24)(444.2612, 9924.36)(445.256, 13359.89)(446.258, 3329.82)(447.2594, 578.99)(407.28, 189060.11)(408.2834, 48480.88)(409.2861, 8595.56)(410.2878, 730.33)(467.2984, 882.39)(453.2851, 19171.15)(454.2887, 4909.43)(455.2885, 1468.84) FindByMolecularFeature C24 H40 O5 25 1,3-Dimethyluric acid -2.1017199 1,3-Dimethyluric acid [ C7 H8 N4 O3, overall=97.21, db=97.21, CAS ID=944-73-0, KEGG ID=, METLIN ID=2822, HMP ID=HMDB01857 ] 944-73-0 1,3-Dimethyluric acid -2.1017199 - 196.0597 2.1017199 97.21 (231.0313, 2522.99)(195.0525, 77280.18)(196.0561, 7029.57)(197.057, 1461.85)(427.0877, 908.4)(241.0553, 542.19) FindByMolecularFeature C7 H8 N4 O3 25 HMDB01857 1303.773@5.6929207 1303.773@5.6929207 - 1303.773 5.6929207 (1302.766, 3798.56)(1303.7659, 1180.79) FindByMolecularFeature 25 2-Amino-1,2-bis(p-chlorophenyl)ethanol 2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=66.51, db=66.51, KEGG ID=C15427, METLIN ID=70896 ] 2-Amino-1,2-bis(p-chlorophenyl)ethanol - 281.0359 1.47744 66.51 C15427 (561.0637, 47901.25)(562.0668, 14109.59)(563.0629, 6774.13)(564.0651, 1913.99)(280.029, 376033.88)(281.0319, 55405.25)(282.0278, 20515.73)(283.0319, 3139.22) FindByMolecularFeature C14 H13 Cl2 N O 25 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.30, db=99.30, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602 - 390.2764 1.2371602 99.3 C11637 (779.5466, 10417.41)(780.5486, 5540.54)(781.5589, 4662.47)(782.5638, 2092.03)(425.2455, 21758.15)(426.2483, 5640.09)(427.2429, 7392.97)(428.2467, 2052.67)(389.2693, 79456.65)(390.2729, 21852.96)(391.276, 3895.01)(392.2768, 440.22)(449.2905, 1997.77)(450.2906, 1402.95)(435.2749, 26754.58)(436.2781, 8102.95) FindByMolecularFeature C24 H38 O4 25 34:5(19Z,22Z,25Z,28Z,31Z) 34:5(19Z,22Z,25Z,28Z,31Z) [ C34 H58 O2, overall=50.19, db=50.19, Lipid ID=LMFA01030835, METLIN ID=74371 ] 34:5(19Z,22Z,25Z,28Z,31Z) - 558.4643 1.08352 50.19 (557.4569, 11630.09)(558.4602, 4520.15)(559.4722, 5036.04)(560.476, 1646.86)(561.4863, 1144.04) FindByMolecularFeature C34 H58 O2 25 LMFA01030835 4-Phosphopantothenoylcysteine -1.1638001 4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=67.04, db=67.04, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ] 7196-09-0 4-Phosphopantothenoylcysteine -1.1638001 - 402.0853 1.1638001 67.04 C04352 (437.0537, 1263.69)(401.078, 7643.61)(402.0793, 2134.45)(403.0871, 628.33) FindByMolecularFeature C12 H23 N2 O9 P S 25 HMDB01117 7?-Hydroxy-5?-cholan-24-oic Acid 7?-Hydroxy-5?-cholan-24-oic Acid [ C24 H40 O3, overall=69.50, db=69.50, METLIN ID=42630 ] 7?-Hydroxy-5?-cholan-24-oic Acid - 376.297 1.1748002 69.5 (375.2901, 7549.45)(376.2936, 2292.27)(377.287, 405.76)(435.3081, 760.3)(421.2937, 7662.08)(422.2969, 1994.98) FindByMolecularFeature C24 H40 O3 25 837.6974@5.7707195 837.6974@5.7707195 - 837.6974 5.7707195 (836.6897, 3390.28)(837.6887, 919.14)(838.688, 2088.02) FindByMolecularFeature 25 90.9771@2.3279998 90.9771@2.3279998 - 90.9771 2.3279998 (180.9461, 1480.1)(125.9466, 4787.23)(126.9521, 857.72)(127.9444, 1947.16)(226.9493, 930.06)(89.9701, 5894.23)(90.9776, 675.13) FindByMolecularFeature 25 Aspidinol Aspidinol [ C12 H16 O4, overall=45.90, db=45.90, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ] 519-40-4 Aspidinol - 284.1258 1.4776399 45.9 C10673 (283.1187, 14771.8)(284.1221, 3165.49)(285.1137, 3856.66)(286.1178, 774.18) FindByMolecularFeature C12 H16 O4 25 C13 H10 O2 S3 [ C13 H10 O2 S3, overall=41.68, db=0.00, mfg=83.36 ] C13 H10 O2 S3 - 293.9839 2.2065997 41.68 (328.9559, 620.25)(292.9768, 6731.43)(293.9813, 1068.34)(294.977, 1370.6)(338.9811, 1327.59) FindByMolecularFeature C13 H10 O2 S3 25 C13 H22 O4 -1.1250399 [ C13 H22 O4, overall=44.06, db=0.00, mfg=88.11 ] C13 H22 O4 -1.1250399 - 242.1516 1.1250399 44.06 (529.2961, 1230.08)(241.1444, 21893.79)(242.1482, 1922.33)(243.1565, 645.38)(301.1656, 780.88) FindByMolecularFeature C13 H22 O4 25 C15 H3 N O2 S2 [ C15 H3 N O2 S2, overall=43.25, db=0.00, mfg=86.50 ] C15 H3 N O2 S2 - 292.9613 1.9839599 43.25 (291.9541, 2506.69)(292.9566, 943.1)(351.9753, 6693.9)(352.9771, 1862.81)(353.9744, 826.93)(337.9595, 21376.51)(338.9616, 4797.29)(339.961, 1515.11) FindByMolecularFeature C15 H3 N O2 S2 25 C17 H6 N2 O18 S2 -5.703 [ C17 H6 N2 O18 S2, overall=37.54, db=0.00, mfg=75.09 ] C17 H6 N2 O18 S2 -5.703 - 589.9043 5.703 37.54 (1178.7894, 1461.91)(588.8972, 22334.93)(589.9006, 2619.61)(590.9028, 1142.24)(1214.7885, 1040.29)(1215.79, 811.25) FindByMolecularFeature C17 H6 N2 O18 S2 25 C23 H8 N S3 [ C23 H8 N S3, overall=39.22, db=0.00, mfg=78.44 ] C23 H8 N S3 - 393.9807 2.26656 39.22 (392.9733, 3200.86)(393.9773, 1070.65)(394.9759, 841.9)(438.9745, 767.67) FindByMolecularFeature C23 H8 N S3 25 C32 H11 Cl N O4 [ C32 H11 Cl N O4, overall=35.23, db=0.00, mfg=70.45 ] C32 H11 Cl N O4 - 508.0385 1.1089602 35.23 (507.0317, 5955.38)(508.0318, 2818.88)(509.0279, 2647.29) FindByMolecularFeature C32 H11 Cl N O4 25 C6 H2 O7 S [ C6 H2 O7 S, overall=38.50, db=0.00, mfg=77.01 ] C6 H2 O7 S - 217.9519 1.84092 38.5 (434.8918, 825.11)(216.946, 219510.2)(217.947, 29887.64)(218.9478, 8440.31)(219.9528, 519.01) FindByMolecularFeature C6 H2 O7 S 25 C6 H8 Cl O3 S [ C6 H8 Cl O3 S, overall=23.57, db=0.00, mfg=47.15 ] C6 H8 Cl O3 S - 194.9868 2.2198403 23.57 (193.9789, 6890.56)(194.982, 881.59)(195.976, 6863.26)(196.9779, 726.18)(424.9455, 2035.55) FindByMolecularFeature C6 H8 Cl O3 S 25 HC Yellow No. 4 HC Yellow No. 4 [ C10 H14 N2 O5, overall=98.85, db=98.85, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ] 59820-43-8 HC Yellow No. 4 - 242.0904 1.5755599 98.85 C19431 (277.0596, 31213.3)(278.0632, 3975.34)(279.0574, 11248.18)(280.0624, 1090.24)(241.0832, 49151.89)(242.0867, 6210.63)(243.0868, 1275.81)(287.0886, 30250.87)(288.0916, 3949.48)(289.0938, 979.14) FindByMolecularFeature C10 H14 N2 O5 25 Pregna-4,16-diene-3,11,20-trione -2.40952 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=69.88, db=69.88, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -2.40952 - 326.1916 2.40952 69.88 C15146 (651.3747, 851.47)(325.1842, 90842.94)(326.1875, 18642.87)(327.1845, 5297.7)(328.1814, 1033.84) FindByMolecularFeature C21 H26 O3 25 Sucralose Sucralose [ C12 H19 Cl3 O8, overall=99.18, db=99.18, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ] 56038-13-2 Sucralose - 396.0143 1.42672 99.18 C12285 (791.0208, 5657.69)(792.0266, 1840.74)(793.0192, 11593.86)(794.0224, 3447.64)(795.0167, 10060.82)(796.0202, 2728.06)(797.0139, 4375.92)(798.0144, 1192.98)(799.0105, 1911.32)(430.9838, 244767.39)(431.987, 32419.75)(432.9811, 314123.1)(433.9843, 40499.8)(434.9783, 148234.52)(435.9817, 20967.57)(436.9757, 30369.45)(437.9793, 4803.93)(438.9732, 2914.49)(395.0069, 79776.38)(396.0104, 10126.16)(397.0043, 76024.52)(398.0078, 10163.23)(399.0017, 25125.01)(400.005, 3437.57)(401.0014, 2918.72)(455.0279, 1720.96)(441.0123, 135922.81)(442.0158, 20333.31)(443.0097, 128191.47)(444.0128, 19734.22)(445.0071, 41873.66)(446.0101, 6693.23)(447.0056, 5089.92)(448.0076, 811.61) FindByMolecularFeature C12 H19 Cl3 O8 25 Talampicillin Talampicillin [ C24 H23 N3 O6 S, overall=56.03, db=56.03, CAS ID=47747-56-8, KEGG ID=C11751, METLIN ID=610 ] 47747-56-8 Talampicillin - 527.1401 0.97516 56.03 C11751 (526.1324, 4935.28)(527.1356, 1674.2)(528.139, 937.43) FindByMolecularFeature C24 H23 N3 O6 S 25 1371.7596@5.6913333 1371.7596@5.6913333 - 1371.7596 5.6913333 (1370.7511, 3103.83)(1371.7523, 1078.58) FindByMolecularFeature 24 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=82.79, db=82.79, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid - 388.261 1.1827084 82.79 (775.5158, 23966.75)(776.5188, 12360.36)(777.5219, 4738.78)(778.533, 780.3)(423.2305, 3060.59)(387.2538, 121921.07)(388.2572, 32444.32)(447.276, 859.07)(433.259, 31934.5)(434.2616, 8978.81)(435.2709, 3359.9)(436.2759, 382.05) FindByMolecularFeature C24 H36 O4 24 827.8596@5.7113338 827.8596@5.7113338 - 827.8596 5.7113338 (1654.7021, 1490.26)(826.853, 6370.38)(827.8548, 988.32)(1690.6869, 639.45)(1691.7102, 556.44) FindByMolecularFeature 24 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=99.73, db=99.73, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid - 346.2353 1.3806666 99.73 (345.228, 163830.38)(346.2315, 32101.46)(347.2342, 5001.89) FindByMolecularFeature C18 H34 O6 24 LMFA01040012 C11 H14 N7 [ C11 H14 N7, overall=43.02, db=0.00, mfg=86.04 ] C11 H14 N7 - 244.1312 1.3452083 43.02 (243.1237, 11810.12)(244.1269, 1832.14)(523.2312, 534.9) FindByMolecularFeature C11 H14 N7 24 C12 H20 O5 [ C12 H20 O5, overall=49.84, db=0.00, mfg=99.69 ] C12 H20 O5 - 244.1311 1.6540416 49.84 (487.2587, 2887.85)(488.2613, 1419.66)(547.2775, 1418.34)(279.1024, 1820.69)(243.124, 145543.4)(244.1272, 18818.81)(245.1301, 2694.21) FindByMolecularFeature C12 H20 O5 24 C17 H24 N2 O4 -1.9544584 [ C17 H24 N2 O4, overall=49.70, db=0.00, mfg=99.40 ] C17 H24 N2 O4 -1.9544584 - 320.1734 1.9544584 49.7 (355.1454, 2933.43)(356.1531, 795.72)(357.1419, 1329.05)(319.166, 76204.44)(320.1696, 15290.62)(321.1727, 2174.68) FindByMolecularFeature C17 H24 N2 O4 24 C17 H6 N2 O18 S2 [ C17 H6 N2 O18 S2, overall=38.76, db=0.00, mfg=77.52 ] C17 H6 N2 O18 S2 - 589.9043 5.6579576 38.76 (1178.7893, 1162.24)(588.8975, 22141.1)(589.9012, 2922.51)(590.9011, 979.77) FindByMolecularFeature C17 H6 N2 O18 S2 24 C18 H4 O3 S5 [ C18 H4 O3 S5, overall=31.72, db=0.00, mfg=63.44 ] C18 H4 O3 S5 - 427.8757 6.066917 31.72 (426.8675, 2458.61)(427.8681, 1033.03)(428.8648, 754.49)(472.8794, 737.95) FindByMolecularFeature C18 H4 O3 S5 24 C21 H6 N O2 S3 [ C21 H6 N O2 S3, overall=40.56, db=0.00, mfg=81.13 ] C21 H6 N O2 S3 - 399.9558 2.3269584 40.56 (398.9483, 2935.41)(399.95, 1013.39)(400.9458, 772.52) FindByMolecularFeature C21 H6 N O2 S3 24 C23 H2 N2 O20 S -5.702 [ C23 H2 N2 O20 S, overall=39.05, db=0.00, mfg=78.10 ] C23 H2 N2 O20 S -5.702 - 657.892 5.702 39.05 (1314.767, 1408.27)(656.8847, 16276.35)(657.8881, 2221.75)(658.8887, 898.32) FindByMolecularFeature C23 H2 N2 O20 S 24 C23 H25 Cl N7 O [ C23 H25 Cl N7 O, overall=47.53, db=0.00, mfg=95.06 ] C23 H25 Cl N7 O - 450.1808 1.11725 47.53 (945.3601, 743.44)(449.1733, 5934.82)(450.1761, 1905.19)(451.1717, 2469.68)(452.1729, 458.96)(509.1984, 2020.92)(510.2023, 1001.78) FindByMolecularFeature C23 H25 Cl N7 O 24 C3 H2 Cl O [ C3 H2 Cl O, overall=22.33, db=0.00, mfg=44.67 ] C3 H2 Cl O - 88.98 2.1784167 22.33 (176.9535, 1451.77)(123.9495, 4578.4)(87.9726, 9364.42)(88.9692, 521.07) FindByMolecularFeature C3 H2 Cl O 24 C8 H2 N3 O6 S4 [ C8 H2 N3 O6 S4, overall=31.06, db=0.00, mfg=62.12 ] C8 H2 N3 O6 S4 - 363.8826 6.067459 31.06 (362.8752, 13823.84)(363.8767, 4118.67)(364.8821, 1902.81) FindByMolecularFeature C8 H2 N3 O6 S4 24 Hydrocortisone butyrate propionate Hydrocortisone butyrate propionate [ C28 H40 O7, overall=78.59, db=78.59, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ] Hydrocortisone butyrate propionate - 488.2787 1.3387083 78.59 C13358 (487.2724, 11933.68)(488.2755, 4000.14)(489.2821, 1382.76) FindByMolecularFeature C28 H40 O7 24 LMST02030128 Imidazoleacetic acid Imidazoleacetic acid [ C5 H6 N2 O2, overall=93.15, db=93.15, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid - 126.043 2.1584582 93.15 C02835 (251.0799, 933.67)(297.0837, 841.65)(125.0358, 36716.32)(126.0394, 2395.5)(127.0406, 1642.82)(287.0545, 4393.1)(288.0682, 1128.27)(289.0523, 962.96)(171.0403, 564.84) FindByMolecularFeature C5 H6 N2 O2 24 HMDB02024 Minabeolide-8 Minabeolide-8 [ C29 H42 O5, overall=51.97, db=51.97, Lipid ID=LMST01160009, METLIN ID=84276 ] Minabeolide-8 - 470.3037 1.1120833 51.97 (505.2815, 1836.83)(469.2975, 3467.63)(470.3025, 1014.53)(471.3091, 811.75)(515.302, 1647.03) FindByMolecularFeature C29 H42 O5 24 LMST01160009 (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan [ C18 H20 O5, overall=98.01, db=98.01, Lipid ID=LMPK12020279, METLIN ID=47495 ] (2S)-4'-Hydroxy-5,7,3'-trimethoxyflavan - 316.131 1.3179566 98.01 (351.0981, 1837.71)(315.1237, 34381.33)(316.1272, 7660.93)(317.1305, 1602.23) FindByMolecularFeature C18 H20 O5 23 LMPK12020279 11,12-dihydroxy stearic acid 11,12-dihydroxy stearic acid [ C18 H36 O4, overall=97.52, db=97.52, Lipid ID=LMFA01050093, METLIN ID=35470 ] 11,12-dihydroxy stearic acid - 316.2608 1.1752174 97.52 (351.2287, 1414.43)(315.2534, 19242.48)(316.2567, 3857.97)(317.259, 812.15) FindByMolecularFeature C18 H36 O4 23 LMFA01050093 1405.7542@5.6908693 1405.7542@5.6908693 - 1405.7542 5.6908693 (1404.7455, 5659.87)(1405.7516, 2057.56)(1406.7466, 1234.17)(1450.7395, 1384.14) FindByMolecularFeature 23 9,12-dioxo-dodecanoic acid -1.4482608 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=85.71, db=85.71, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -1.4482608 - 228.1361 1.4482608 85.71 (455.2635, 1176.75)(227.1289, 16476.14)(228.1329, 2421.02) FindByMolecularFeature C12 H20 O4 23 LMFA01060092 C18 H2 O19 -5.6548696 [ C18 H2 O19, overall=37.08, db=0.00, mfg=74.17 ] C18 H2 O19 -5.6548696 - 521.917 5.6548696 37.08 (1042.816, 1164.3)(520.9095, 19674.82)(521.9141, 2045.2)(522.9146, 1018.59) FindByMolecularFeature C18 H2 O19 23 C5 H3 S3 [ C5 H3 S3, overall=37.71, db=0.00, mfg=75.43 ] C5 H3 S3 - 158.9387 6.0670443 37.71 (376.8912, 3776.31)(377.8926, 874.57)(378.8896, 889.08)(362.8752, 13528.51)(363.877, 4242.97)(364.8802, 1196.11)(157.9319, 3673.65)(158.9381, 1099.45) FindByMolecularFeature C5 H3 S3 23 C7 H15 N2 O7 [ C7 H15 N2 O7, overall=41.94, db=0.00, mfg=83.88 ] C7 H15 N2 O7 - 239.0868 5.826609 41.94 (238.0796, 11008.95)(239.0838, 793.86)(240.0868, 773.9) FindByMolecularFeature C7 H15 N2 O7 23 Chlorobenside Chlorobenside [ C13 H10 Cl2 S, overall=40.36, db=40.36, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ] 103-17-3 Chlorobenside - 267.9873 2.1926086 40.36 C14584 (266.9794, 8509.08)(267.9796, 1244.31)(268.9713, 1045.59) FindByMolecularFeature C13 H10 Cl2 S 23 Indole-3-carboxaldehyde Indole-3-carboxaldehyde [ C9 H7 N O, overall=87.69, db=87.69, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde - 145.0529 1.1447827 87.69 C08493 (144.0455, 27095.98)(145.0489, 2627.89) FindByMolecularFeature C9 H7 N O 23 Populin Populin [ C20 H22 O8, overall=97.14, db=97.14, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin - 390.131 1.3932608 97.14 C10823 (389.1237, 24139.96)(390.1272, 6023.77)(391.1293, 1433.32) FindByMolecularFeature C20 H22 O8 23 Risperidone Risperidone [ C23 H27 F N4 O2, overall=93.69, db=93.69, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone - 470.2331 1.0121304 93.69 C07238 (939.4603, 73323.31)(940.4634, 38660.56)(941.4707, 37176.36)(469.2265, 128785.27)(470.2296, 34282.42)(471.2295, 9562.44)(472.2312, 2009.92) FindByMolecularFeature C23 H27 F N4 O2 23 HMDB05020 Succinic acid Succinic acid [ C4 H6 O4, overall=89.08, db=89.08, Lipid ID=LMFA01170043, CAS ID=110-15-6, KEGG ID=C00042, METLIN ID=114, HMP ID=HMDB00254 ] 110-15-6 Succinic acid - 118.0266 1.8394783 89.08 C00042 (281.055, 1425.55)(117.0206, 1111922.5)(118.0241, 51049.43)(119.0312, 10776.24) FindByMolecularFeature C4 H6 O4 23 HMDB00254 LMFA01170043 Thr Met Thr Thr Met Thr [ C13 H25 N3 O6 S, overall=72.16, db=72.16, METLIN ID=22912 ] Thr Met Thr - 411.169 0.96013033 72.16 (410.162, 2995.12)(411.1655, 687.42)(412.1595, 581.32) FindByMolecularFeature C13 H25 N3 O6 S 23 Velloquercetin Velloquercetin [ C20 H16 O7, overall=88.90, db=88.90, Lipid ID=LMPK12112283, KEGG ID=C10194, METLIN ID=50699 ] Velloquercetin - 368.0887 6.058043 88.9 C10194 (367.0816, 35187.06)(368.0848, 6112.51)(369.0856, 2435.03) FindByMolecularFeature C20 H16 O7 23 LMPK12112283 Xanthosine Xanthosine [ C10 H12 N4 O6, overall=72.65, db=72.65, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine - 284.0765 2.3473046 72.65 C01762 (319.0465, 3321.95)(283.0686, 10133.18)(284.0704, 1694.62)(285.0692, 1238.68)(329.0705, 917.94) FindByMolecularFeature C10 H12 N4 O6 23 HMDB00299 1,3-Dimethyluric acid 1,3-Dimethyluric acid [ C7 H8 N4 O3, overall=98.27, db=98.27, CAS ID=944-73-0, KEGG ID=, METLIN ID=2822, HMP ID=HMDB01857 ] 944-73-0 1,3-Dimethyluric acid - 196.0597 1.9722729 98.27 (391.1116, 10242.95)(392.1156, 1980.99)(231.0325, 1179.37)(195.0526, 179607.6)(196.0555, 14184.18)(197.0635, 1504.95) FindByMolecularFeature C7 H8 N4 O3 22 HMDB01857 1167.7974@5.676455 1167.7974@5.676455 - 1167.7974 5.676455 (1202.7706, 733.13)(1166.7885, 5779.19)(1167.7914, 1815.72) FindByMolecularFeature 22 1239.7786@0.99886376 1239.7786@0.99886376 - 1239.7786 0.99886376 (1238.771, 3539.37)(1239.7737, 2808.27)(1240.7755, 1355.48) FindByMolecularFeature 22 1426.0455@2.229682 1426.0455@2.229682 - 1426.0455 2.229682 (1425.032, 1421.39)(1426.0321, 1560.31)(1427.0319, 1730.3)(1428.0311, 1519.69)(1429.0293, 1066.97) FindByMolecularFeature 22 1427.0432@2.264818 1427.0432@2.264818 - 1427.0432 2.264818 (1426.039, 1546.6)(1427.039, 1655.48)(1428.0365, 1085.24)(1429.042, 485.43) FindByMolecularFeature 22 1473.7402@5.692137 1473.7402@5.692137 - 1473.7402 5.692137 (1472.7327, 5121.88)(1473.7358, 1786.28)(1518.7263, 1920.2) FindByMolecularFeature 22 1541.7253@5.6926823 1541.7253@5.6926823 - 1541.7253 5.6926823 (1540.7218, 3226.37)(1541.7224, 914.06)(1542.7264, 572.44)(1586.7164, 1459.71) FindByMolecularFeature 22 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=98.03, db=98.03, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909 - 406.2713 1.4435909 98.03 (811.5362, 2484.22)(812.5387, 1226.81)(441.2408, 9869.78)(442.2443, 2987.83)(443.2399, 3575.87)(405.2641, 70216.97)(406.2672, 19865.93)(407.2696, 3674.51)(465.2846, 989.8)(466.2917, 557.0)(451.2698, 8446.5)(452.2731, 2682.01)(453.2808, 1484.03) FindByMolecularFeature C24 H38 O5 22 5a-Dihydrotestosterone sulfate 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=97.96, db=97.96, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate - 370.181 0.9332726 97.96 (369.1738, 56299.18)(370.1769, 12887.2)(371.1748, 3567.13)(429.1944, 1651.3)(430.2042, 787.24)(415.1787, 2194.76) FindByMolecularFeature C19 H30 O5 S 22 LMST05020023 963.8355@5.709045 963.8355@5.709045 - 963.8355 5.709045 (962.8277, 7429.2)(963.8335, 1265.26) FindByMolecularFeature 22 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=85.23, db=85.23, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid - 330.2402 1.3171362 85.23 (365.2077, 1877.39)(366.2082, 708.35)(367.216, 1394.1)(329.2333, 27675.38)(330.237, 5384.68) FindByMolecularFeature C18 H34 O5 22 C12 H20 Cl3 N O11 [ C12 H20 Cl3 N O11, overall=49.83, db=0.00, mfg=99.65 ] C12 H20 Cl3 N O11 - 459.01 1.4262271 49.83 (458.0026, 127234.52)(459.006, 17707.23)(460.0, 122771.3)(461.0027, 17632.17)(461.9975, 40734.04)(463.0005, 6342.76)(463.9989, 4953.02)(504.0082, 2966.92)(505.0175, 1236.49)(506.0149, 1882.23) FindByMolecularFeature C12 H20 Cl3 N O11 22 C12 H4 N4 S3 [ C12 H4 N4 S3, overall=38.03, db=0.00, mfg=76.06 ] C12 H4 N4 S3 - 299.9589 2.2543638 38.03 (598.9164, 958.78)(298.9518, 3061.45)(299.9533, 824.12)(300.9495, 849.26)(344.9569, 887.53) FindByMolecularFeature C12 H4 N4 S3 22 C13 H2 N O S2 [ C13 H2 N O S2, overall=45.06, db=0.00, mfg=90.11 ] C13 H2 N O S2 - 251.9588 1.9841819 45.06 (250.9515, 5308.13)(251.9526, 963.14)(252.9479, 725.74)(296.9568, 1464.28) FindByMolecularFeature C13 H2 N O S2 22 C24 H27 Cl O3 [ C24 H27 Cl O3, overall=38.12, db=0.00, mfg=76.24 ] C24 H27 Cl O3 - 398.1657 2.090682 38.12 (397.1569, 3785.53)(398.161, 1350.47)(399.1544, 1928.49) FindByMolecularFeature C24 H27 Cl O3 22 C39 H43 N O2 S3 [ C39 H43 N O2 S3, overall=45.81, db=0.00, mfg=91.61 ] C39 H43 N O2 S3 - 653.2449 0.83454555 45.81 (652.2372, 12274.25)(653.2395, 5795.45)(654.2433, 2970.47)(655.2511, 694.37) FindByMolecularFeature C39 H43 N O2 S3 22 C41 H11 Cl N2 O [ C41 H11 Cl N2 O, overall=32.94, db=0.00, mfg=65.88 ] C41 H11 Cl N2 O - 582.0563 1.1048181 32.94 (581.049, 2985.68)(582.0502, 1788.62)(583.0447, 1761.05) FindByMolecularFeature C41 H11 Cl N2 O 22 C6 H5 Cl S [ C6 H5 Cl S, overall=45.74, db=0.00, mfg=91.48 ] C6 H5 Cl S - 143.9799 2.1874545 45.74 (286.9547, 682.55)(178.9493, 1956.89)(142.9726, 13065.01)(143.9721, 664.05)(144.9698, 4459.95)(145.9726, 0.0) FindByMolecularFeature C6 H5 Cl S 22 C6 H8 O5 S [ C6 H8 O5 S, overall=48.04, db=0.00, mfg=96.08 ] C6 H8 O5 S - 192.0093 1.4323636 48.04 (191.002, 42098.13)(192.0054, 3118.57)(193.0034, 2449.93)(251.0229, 675.7) FindByMolecularFeature C6 H8 O5 S 22 C7 H3 N S [ C7 H3 N S, overall=36.54, db=0.00, mfg=73.08 ] C7 H3 N S - 132.9977 0.7085001 36.54 (131.9904, 22163.79)(132.9946, 1769.66) FindByMolecularFeature C7 H3 N S 22 Chenodeoxycholic acid 3-sulfate -1.1172273 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.51, db=98.51, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -1.1172273 - 472.249 1.1172273 98.51 (943.4916, 131783.69)(944.4947, 71346.69)(945.495, 32305.63)(946.4959, 10261.34)(947.4959, 2575.36)(948.4949, 860.77)(471.2416, 1082596.6)(472.2452, 291580.7)(473.2441, 87463.71)(474.2451, 14708.93)(475.2463, 2758.88) FindByMolecularFeature C24 H40 O7 S 22 LMST05020024 Dimethyl suberate Dimethyl suberate [ C10 H18 O4, overall=98.19, db=98.19, CAS ID=1732-09-8, KEGG ID=C17803, METLIN ID=71908 ] 1732-09-8 Dimethyl suberate - 202.1206 1.2291363 98.19 C17803 (201.1134, 20628.09)(202.1166, 2322.78)(203.1171, 690.22) FindByMolecularFeature C10 H18 O4 22 His Met Phe His Met Phe [ C20 H27 N5 O4 S, overall=77.88, db=77.88, METLIN ID=23590 ] His Met Phe - 433.181 7.341409 77.88 (468.1507, 8258.14)(469.1537, 2145.25)(470.1483, 3719.51)(471.1515, 640.62)(432.1738, 3930.33)(433.176, 1082.1)(434.1708, 636.78)(478.1793, 2500.77)(479.1828, 967.15) FindByMolecularFeature C20 H27 N5 O4 S 22 Metalaxyl-M Metalaxyl-M [ C15 H21 N O4, overall=81.06, db=81.06, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ] 70630-17-0 Metalaxyl-M - 339.1684 1.0097274 81.06 C18626 (338.1607, 13419.72)(339.1644, 3092.55) FindByMolecularFeature C15 H21 N O4 22 Rishitin -1.1070454 Rishitin [ C14 H22 O2, overall=79.46, db=79.46, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin -1.1070454 - 222.1615 1.1070454 79.46 C09715 (221.1548, 6043.93)(222.1585, 1275.03)(281.1741, 810.94)(267.1584, 1107.14) FindByMolecularFeature C14 H22 O2 22 Thonningianin B -1.1073637 Thonningianin B [ C35 H30 O17, overall=51.22, db=51.22, Lipid ID=LMPK12120466, METLIN ID=52269 ] Thonningianin B -1.1073637 - 768.1487 1.1073637 51.22 (767.1416, 2222.33)(768.1459, 2130.41)(769.1481, 889.91) FindByMolecularFeature C35 H30 O17 22 LMPK12120466 Zingerone -1.1661363 Zingerone [ C11 H14 O3, overall=98.67, db=98.67, CAS ID=122-48-5, KEGG ID=C17497, METLIN ID=71737 ] 122-48-5 Zingerone -1.1661363 - 194.0944 1.1661363 98.67 C17497 (193.0868, 95530.84)(194.09, 13316.75)(195.0925, 1641.22)(239.0927, 569.02)(423.1594, 847.82) FindByMolecularFeature C11 H14 O3 22 (+)-Eudesmin (+)-Eudesmin [ C22 H26 O6, overall=79.78, db=79.78, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin - 386.1756 0.95433325 79.78 C10561 (385.1685, 20023.72)(386.1719, 4704.79)(387.1742, 1385.01)(445.1891, 6541.91)(446.1924, 1851.17) FindByMolecularFeature C22 H26 O6 21 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.85, db=99.85, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858 - 408.2875 1.6732858 99.85 (815.5677, 117541.09)(816.5709, 62122.33)(817.5737, 20132.81)(818.5767, 4287.93)(819.5784, 551.66)(443.2566, 109341.86)(444.2599, 29025.74)(445.2549, 35137.6)(446.2575, 10453.71)(447.2599, 1679.49)(407.2803, 601013.25)(408.2834, 158575.89)(409.2861, 27005.78)(410.289, 3362.21)(467.2985, 962.56)(453.2853, 34406.36)(454.2883, 9992.99)(455.289, 2559.54) FindByMolecularFeature C24 H40 O5 21 1319.7758@5.695619 1319.7758@5.695619 - 1319.7758 5.695619 (1318.7653, 2364.73)(1319.7655, 1117.66)(1364.7645, 1553.75) FindByMolecularFeature 21 1398.5402@2.2760477 1398.5402@2.2760477 - 1398.5402 2.2760477 (1397.5377, 1138.36)(1398.5308, 1190.19)(1399.5311, 1793.27)(1400.5323, 1662.96) FindByMolecularFeature 21 1609.7155@5.6930475 1609.7155@5.6930475 - 1609.7155 5.6930475 (1608.7079, 4105.83)(1609.7091, 1779.71)(1654.7042, 1187.11) FindByMolecularFeature 21 1677.703@5.6930957 1677.703@5.6930957 - 1677.703 5.6930957 (1676.694, 3468.89)(1677.6987, 1708.02) FindByMolecularFeature 21 4-Hydroxy-2-quinolone 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=98.30, db=98.30, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone - 161.0478 1.6019523 98.3 C16716 (160.0405, 12137.09)(161.0442, 1815.91)(206.0464, 429110.75)(207.0491, 50310.28)(208.0515, 6384.19)(209.0519, 457.75) FindByMolecularFeature C9 H7 N O2 21 4-Oxo-1-(3-pyridyl)-1-butanone 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=99.74, db=99.74, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone - 163.0633 1.6017141 99.74 C19567 (162.0561, 139584.89)(163.0592, 15509.15)(164.0612, 1445.23) FindByMolecularFeature C9 H9 N O2 21 793.8675@5.66562 793.8675@5.66562 - 793.8675 5.66562 (1586.7166, 1060.39)(1587.7124, 754.06)(792.8595, 13431.19)(793.8647, 1540.58)(794.8595, 981.42) FindByMolecularFeature 21 7-Sulfocholic acid -1.2636191 7-Sulfocholic acid [ C24 H40 O8 S, overall=98.48, db=98.48, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -1.2636191 - 488.2443 1.2636191 98.48 (487.2368, 32151.31)(488.2397, 8638.17)(489.2378, 3057.46) FindByMolecularFeature C24 H40 O8 S 21 HMDB02421 LMST04010444 929.8416@5.6692376 929.8416@5.6692376 - 929.8416 5.6692376 (928.835, 10758.41)(929.8389, 1623.58)(930.8289, 732.83) FindByMolecularFeature 21 Asp Cys -6.03619 Asp Cys [ C7 H12 N2 O5 S, overall=98.88, db=98.88, METLIN ID=23954 ] Asp Cys -6.03619 - 236.0469 6.03619 98.88 (235.0397, 39780.38)(236.0426, 3927.04)(237.0385, 2228.33) FindByMolecularFeature C7 H12 N2 O5 S 21 C24 H10 O25 S3 [ C24 H10 O25 S3, overall=35.70, db=0.00, mfg=71.40 ] C24 H10 O25 S3 - 793.8668 5.7045236 35.7 (1586.7151, 1682.57)(1632.7174, 703.04)(792.8598, 13180.85)(793.863, 1686.14)(794.8643, 773.48)(1622.7177, 747.57) FindByMolecularFeature C24 H10 O25 S3 21 C3 H6 N2 O3 S2 [ C3 H6 N2 O3 S2, overall=40.99, db=0.00, mfg=81.98 ] C3 H6 N2 O3 S2 - 181.9803 5.691858 40.99 (180.9732, 10798.56)(181.9757, 678.27)(182.9805, 669.06) FindByMolecularFeature C3 H6 N2 O3 S2 21 C5 H7 Cl2 N O3 [ C5 H7 Cl2 N O3, overall=23.80, db=0.00, mfg=47.60 ] C5 H7 Cl2 N O3 - 198.9804 2.301333 23.8 (396.9534, 1533.42)(197.9718, 5162.24) FindByMolecularFeature C5 H7 Cl2 N O3 21 N,6-O-Disulfo-D-glucosamine -1.6922382 N,6-O-Disulfo-D-glucosamine [ C6 H13 N O11 S2, overall=67.35, db=67.35, KEGG ID=C03789, METLIN ID=66045 ] N,6-O-Disulfo-D-glucosamine -1.6922382 - 384.9971 1.6922382 67.35 C03789 (383.9899, 12105.68)(384.9938, 2773.88)(385.994, 1387.64) FindByMolecularFeature C6 H13 N O11 S2 21 1056.904@2.42025 1056.904@2.42025 - 1056.904 2.42025 (1055.8959, 3337.3)(1056.8993, 1327.64)(1057.8971, 1494.35) FindByMolecularFeature 20 1399.5411@2.27815 1399.5411@2.27815 - 1399.5411 2.27815 (1398.5321, 1188.65)(1399.5332, 1209.35)(1400.5344, 1292.47)(1401.53, 1035.8) FindByMolecularFeature 20 1413.2926@2.3121998 1413.2926@2.3121998 - 1413.2926 2.3121998 (1412.2853, 1363.53)(1413.283, 1562.47)(1414.2844, 1588.27)(1415.2646, 1091.68)(1416.2728, 931.24) FindByMolecularFeature 20 1501.0745@5.6928506 1501.0745@5.6928506 - 1501.0745 5.6928506 (1500.068, 2282.06)(1501.0717, 1249.23)(1546.0613, 1399.82) FindByMolecularFeature 20 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone [ C18 H18 O4, overall=96.23, db=96.23, Lipid ID=LMPK12120225, METLIN ID=52029 ] 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone - 298.1204 1.1021 96.23 (333.0902, 8567.35)(334.0952, 1499.78)(335.0881, 3139.85)(297.113, 36327.91)(298.1163, 7645.16)(299.1161, 1873.67)(343.1165, 751.09) FindByMolecularFeature C18 H18 O4 20 LMPK12120225 264.86@2.1104 264.86@2.1104 - 264.86 2.1104 (299.8297, 2778.39)(300.8322, 867.28)(301.8267, 2390.39)(263.8527, 3990.27)(264.856, 1129.5)(265.8507, 3477.48)(266.8532, 432.38)(267.8568, 882.65) FindByMolecularFeature 20 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=97.90, db=97.90, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999 - 406.2717 1.4796999 97.9 (811.5363, 19285.15)(812.5396, 11012.84)(813.5462, 5158.03)(814.5524, 1416.93)(441.2414, 25813.99)(442.2445, 7476.95)(443.2395, 8104.68)(444.2417, 2303.68)(405.2639, 163942.86)(406.2675, 46854.76)(407.2723, 6970.82)(408.28, 1294.37)(465.2856, 1917.21)(451.2694, 28463.5)(452.2728, 8865.19)(453.2824, 3283.08) FindByMolecularFeature C24 H38 O5 20 4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid 4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid [ C15 H9 Cl2 N O4, overall=38.42, db=38.42, CAS ID=98791-50-5, METLIN ID=2672 ] 98791-50-5 4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid - 382.9929 1.9700499 38.42 (381.9857, 51491.17)(382.9873, 12120.13)(383.989, 3371.3) FindByMolecularFeature C15 H9 Cl2 N O4 20 753.7349@5.7729506 753.7349@5.7729506 - 753.7349 5.7729506 (752.7297, 3655.75)(753.7313, 655.7)(754.7266, 1468.09)(755.7423, 0.0) FindByMolecularFeature 20 827.8609@5.6706495 827.8609@5.6706495 - 827.8609 5.6706495 (1654.6987, 1597.44)(826.8526, 6223.52)(827.8562, 1001.44)(1690.7032, 732.27) FindByMolecularFeature 20 945.5201@2.2870498 945.5201@2.2870498 - 945.5201 2.2870498 (944.5128, 1791.49)(945.5108, 1746.84)(946.5092, 1659.28) FindByMolecularFeature 20 Acamprosate -6.04405 Acamprosate [ C5 H11 N O4 S, overall=96.55, db=96.55, CAS ID=77337-76-9, METLIN ID=753 ] 77337-76-9 Acamprosate -6.04405 - 227.0465 6.04405 96.55 (226.0392, 34809.7)(227.0428, 3170.28)(228.0396, 1817.89) FindByMolecularFeature C5 H11 N O4 S 20 Arg Phe Thr Arg Phe Thr [ C19 H30 N6 O5, overall=43.71, db=43.71, METLIN ID=22256 ] Arg Phe Thr - 422.2238 1.0494499 43.71 (421.2173, 3500.44)(422.2215, 1535.21) FindByMolecularFeature C19 H30 N6 O5 20 C13 H20 O4 [ C13 H20 O4, overall=42.96, db=0.00, mfg=85.93 ] C13 H20 O4 - 240.136 1.0870998 42.96 (239.1288, 17096.27)(240.1318, 2681.16)(299.1521, 1436.54) FindByMolecularFeature C13 H20 O4 20 C15 H26 O5 -1.6693999 [ C15 H26 O5, overall=49.98, db=0.00, mfg=99.95 ] C15 H26 O5 -1.6693999 - 286.178 1.6693999 49.98 (571.3476, 2173.52)(321.1472, 11277.13)(322.1508, 2009.54)(323.1479, 3841.03)(285.1708, 162866.94)(286.1741, 27317.17)(287.1763, 3893.62)(331.1754, 755.13) FindByMolecularFeature C15 H26 O5 20 C23 H2 N2 O20 S [ C23 H2 N2 O20 S, overall=42.51, db=0.00, mfg=85.02 ] C23 H2 N2 O20 S - 657.8922 5.6610003 42.51 (656.8849, 15257.27)(657.887, 2652.4)(658.8859, 1049.7)(1350.7642, 930.38) FindByMolecularFeature C23 H2 N2 O20 S 20 C25 H2 N3 O24 S [ C25 H2 N3 O24 S, overall=27.78, db=0.00, mfg=55.55 ] C25 H2 N3 O24 S - 759.873 5.6695495 27.78 (1518.7274, 1302.4)(1519.7039, 601.26)(758.8653, 5881.13)(759.8677, 1000.52)(1554.7216, 834.68) FindByMolecularFeature C25 H2 N3 O24 S 20 C25 H2 N3 O24 S -5.7091002 [ C25 H2 N3 O24 S, overall=27.87, db=0.00, mfg=55.73 ] C25 H2 N3 O24 S -5.7091002 - 759.8724 5.7091002 27.87 (1518.7277, 1181.54)(1519.7083, 825.16)(758.8663, 5291.5)(759.8663, 996.46)(1554.7216, 731.4)(1555.7079, 872.67) FindByMolecularFeature C25 H2 N3 O24 S 20 C30 H8 N5 O27 S4 [ C30 H8 N5 O27 S4, overall=33.88, db=0.00, mfg=67.76 ] C30 H8 N5 O27 S4 - 997.8289 5.6749506 33.88 (996.8221, 9177.54)(997.8243, 2477.78)(998.8132, 822.5) FindByMolecularFeature C30 H8 N5 O27 S4 20 C31 H2 N3 O28 S [ C31 H2 N3 O28 S, overall=17.72, db=0.00, mfg=35.43 ] C31 H2 N3 O28 S - 895.8482 5.7107 17.72 (894.8416, 6330.5)(895.843, 1301.16) FindByMolecularFeature C31 H2 N3 O28 S 20 C37 H22 N2 O4 [ C37 H22 N2 O4, overall=39.80, db=0.00, mfg=79.59 ] C37 H22 N2 O4 - 558.1591 1.1092001 39.8 (557.1514, 7326.93)(558.1528, 4172.35)(559.1565, 1456.31) FindByMolecularFeature C37 H22 N2 O4 20 C6 H O8 S [ C6 H O8 S, overall=37.81, db=0.00, mfg=75.63 ] C6 H O8 S - 232.9392 1.1103 37.81 (231.9319, 101057.95)(232.933, 17385.41)(233.9332, 5150.83)(234.9361, 796.55) FindByMolecularFeature C6 H O8 S 20 C6 H4 Cl O S3 [ C6 H4 Cl O S3, overall=39.92, db=0.00, mfg=79.83 ] C6 H4 Cl O S3 - 222.9109 2.0981 39.92 (257.881, 1124.08)(221.9036, 7059.19)(222.9055, 1458.59)(223.9017, 3122.99) FindByMolecularFeature C6 H4 Cl O S3 20 C8 H5 N2 O9 S3 [ C8 H5 N2 O9 S3, overall=39.03, db=0.00, mfg=78.07 ] C8 H5 N2 O9 S3 - 368.9134 6.0618496 39.03 (367.9065, 4170.04)(368.9066, 639.11)(369.9106, 634.97) FindByMolecularFeature C8 H5 N2 O9 S3 20 Chlorobenside -2.321 Chlorobenside [ C13 H10 Cl2 S, overall=43.89, db=43.89, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ] 103-17-3 Chlorobenside -2.321 - 267.9868 2.321 43.89 C14584 (266.9797, 8747.34)(267.9804, 1437.04)(268.9706, 1019.65) FindByMolecularFeature C13 H10 Cl2 S 20 Cymoxanil Cymoxanil [ C7 H10 N4 O3, overall=98.18, db=98.18, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil - 198.0754 3.10565 98.18 C18498 (395.1412, 1404.74)(197.0682, 52516.69)(198.0711, 4368.71)(199.0697, 1164.99) FindByMolecularFeature C7 H10 N4 O3 20 Desmethyldeschlorobenzoyl Indomethacin Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=86.78, db=86.78, CAS ID=71982-15-5, METLIN ID=828 ] 71982-15-5 Desmethyldeschlorobenzoyl Indomethacin - 191.0584 1.5233499 86.78 (190.051, 34159.08)(191.0541, 4359.73) FindByMolecularFeature C10 H9 N O3 20 Dimethoxane Dimethoxane [ C8 H14 O4, overall=87.16, db=87.16, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ] 828-00-2 Dimethoxane - 174.0891 1.3184 87.16 C19402 (173.082, 30491.79)(174.0858, 2799.26) FindByMolecularFeature C8 H14 O4 20 PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C45 H67 O8 P, overall=89.65, db=89.65, Lipid ID=LMGP10010839, METLIN ID=82005 ] PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) - 812.4613 5.6710997 89.65 (811.4541, 9399.23)(812.4583, 3789.06)(813.4632, 1112.97) FindByMolecularFeature C45 H67 O8 P 20 LMGP10010839 Thiodiacetic acid Thiodiacetic acid [ C4 H6 O4 S, overall=81.37, db=81.37, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid - 196.0042 1.2156999 81.37 C14872 (390.9965, 56169.63)(391.9995, 8042.28)(392.9945, 6391.19)(393.9989, 768.37)(194.995, 406455.0)(195.9973, 27354.55)(196.993, 18310.55)(197.9942, 1784.23)(241.0028, 815.08) FindByMolecularFeature C4 H6 O4 S 20 Urothion Urothion [ C11 H11 N5 O3 S2, overall=90.14, db=90.14, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ] 19295-31-9 Urothion - 325.0301 2.1663501 90.14 (359.9991, 1562.04)(324.0228, 12397.06)(325.0245, 2157.0)(326.0251, 1288.09) FindByMolecularFeature C11 H11 N5 O3 S2 20 HMDB02377 (+)-Eudesmin -1.0937369 (+)-Eudesmin [ C22 H26 O6, overall=60.29, db=60.29, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -1.0937369 - 386.1759 1.0937369 60.29 C10561 (385.1691, 11589.91)(386.1721, 2796.57)(445.1902, 6471.74)(446.1923, 1868.23)(447.2016, 1593.19) FindByMolecularFeature C22 H26 O6 19 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.40, db=99.40, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid - 408.2872 1.5702105 99.4 (815.5671, 14829.75)(816.5707, 7122.98)(817.5734, 2807.44)(818.5729, 374.78)(443.2565, 26944.05)(444.2599, 7492.96)(445.255, 10536.77)(446.2572, 2880.16)(447.2619, 542.18)(407.2799, 192902.88)(408.2831, 51224.79)(409.2858, 8696.37)(410.2881, 654.97)(467.3002, 1439.8)(453.2854, 21468.91)(454.2884, 6967.0)(455.2816, 1905.09) FindByMolecularFeature C24 H40 O5 19 1099.8105@5.708105 1099.8105@5.708105 - 1099.8105 5.708105 (1098.8022, 6164.01)(1099.805, 1033.36)(1100.8063, 524.25) FindByMolecularFeature 19 13(S)-HODE 13(S)-HODE [ C18 H32 O3, overall=84.12, db=84.12, CAS ID=29623-28-7, KEGG ID=C14762, METLIN ID=45667 ] 29623-28-7 13(S)-HODE - 296.235 1.1096315 84.12 C14762 (591.4606, 564.3)(295.2277, 8551.87)(296.2311, 1909.18) FindByMolecularFeature C18 H32 O3 19 1320.0396@2.273 1320.0396@2.273 - 1320.0396 2.273 (1319.0323, 1603.12)(1320.0245, 1295.01)(1321.0262, 1203.26)(1379.0406, 686.33) FindByMolecularFeature 19 1337.7661@5.694526 1337.7661@5.694526 - 1337.7661 5.694526 (1336.7585, 6785.66)(1337.7623, 1950.16)(1382.7526, 1338.18) FindByMolecularFeature 19 1346.5398@2.3015263 1346.5398@2.3015263 - 1346.5398 2.3015263 (1345.5283, 1576.01)(1346.5309, 1432.65)(1347.5295, 1029.67)(1405.5458, 347.3)(1406.5446, 722.14)(1391.533, 689.43) FindByMolecularFeature 19 1460.7571@5.692158 1460.7571@5.692158 - 1460.7571 5.692158 (1495.728, 1707.09)(1496.7336, 842.89)(1497.7133, 627.98)(1459.7451, 1632.75) FindByMolecularFeature 19 1523.7358@5.6972632 1523.7358@5.6972632 - 1523.7358 5.6972632 (1522.7296, 1411.33)(1523.7267, 1502.1)(1524.7288, 598.72)(1568.7223, 1935.69) FindByMolecularFeature 19 3-methyl-adipic acid -1.4302106 3-methyl-adipic acid [ C7 H12 O4, overall=99.03, db=99.03, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -1.4302106 - 160.0736 1.4302106 99.03 (159.0663, 37539.76)(160.0695, 3399.41)(161.0698, 760.1)(355.112, 713.33) FindByMolecularFeature C7 H12 O4 19 HMDB00555 LMFA01170095 4-Aminobenzenesulfonate 4-Aminobenzenesulfonate [ C6 H7 N O3 S, overall=98.96, db=98.96, CAS ID=121-57-3, KEGG ID=C06335, METLIN ID=66374 ] 121-57-3 4-Aminobenzenesulfonate - 173.0149 1.6664737 98.96 C06335 (172.0076, 62930.21)(173.0105, 5050.71)(174.0053, 2600.12) FindByMolecularFeature C6 H7 N O3 S 19 4-Formylsalicylic acid 4-Formylsalicylic acid [ C8 H6 O4, overall=84.10, db=84.10, CAS ID=51572-88-4, KEGG ID=C14100, METLIN ID=69795 ] 51572-88-4 4-Formylsalicylic acid - 166.0262 1.0262105 84.1 C14100 (165.0189, 21647.34)(166.0214, 2129.26) FindByMolecularFeature C8 H6 O4 19 5-Cholestene-3?,7?,12?,25,26-pentol 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=75.03, db=75.03, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol - 450.3343 1.5056314 75.03 (485.3056, 2873.06)(486.311, 1241.75)(487.3089, 1555.86)(449.3266, 6631.78)(450.3295, 1484.07)(451.3315, 1006.36) FindByMolecularFeature C27 H46 O5 19 7-Methylxanthine -1.7006316 7-Methylxanthine [ C6 H6 N4 O2, overall=98.23, db=98.23, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine -1.7006316 - 166.049 1.7006316 98.23 C16353 (331.0881, 544.53)(165.0419, 59660.18)(166.0451, 4134.56)(167.0432, 680.16)(225.0643, 1842.68) FindByMolecularFeature C6 H6 N4 O2 19 HMDB01991 90.9771@2.241579 90.9771@2.241579 - 90.9771 2.241579 (180.9466, 1520.98)(125.946, 4296.95)(89.9694, 7302.04) FindByMolecularFeature 19 bacteriohopane-32,33, 34-triol-35-carbamate bacteriohopane-32,33, 34-triol-35-carbamate [ C36 H63 N O5, overall=88.97, db=88.97, Lipid ID=LMPR04000014, METLIN ID=53874 ] bacteriohopane-32,33, 34-triol-35-carbamate - 589.4732 1.0320525 88.97 (588.466, 17556.34)(589.4691, 7009.9)(590.4703, 1705.06) FindByMolecularFeature C36 H63 N O5 19 LMPR04000014 C11 H2 O13 S2 [ C11 H2 O13 S2, overall=33.45, db=0.00, mfg=66.89 ] C11 H2 O13 S2 - 405.8928 6.0666327 33.45 (404.8853, 6009.22)(405.8873, 1965.03)(406.887, 885.09) FindByMolecularFeature C11 H2 O13 S2 19 C13 H2 N4 O3 S [ C13 H2 N4 O3 S, overall=23.77, db=0.00, mfg=47.54 ] C13 H2 N4 O3 S - 293.9839 2.303737 23.77 (292.9768, 5903.09)(293.9806, 2370.47)(294.9783, 2614.95)(338.9828, 1086.14) FindByMolecularFeature C13 H2 N4 O3 S 19 C14 H N S2 -1.1250526 [ C14 H N S2, overall=42.39, db=0.00, mfg=84.78 ] C14 H N S2 -1.1250526 - 246.9547 1.1250526 42.39 (245.9471, 54658.13)(246.9486, 9615.46)(247.9495, 3170.9) FindByMolecularFeature C14 H N S2 19 C17 H4 N2 O2 [ C17 H4 N2 O2, overall=38.91, db=0.00, mfg=77.82 ] C17 H4 N2 O2 - 268.028 2.495579 38.91 (302.9967, 1403.88)(267.0206, 5938.14)(268.0218, 1382.57)(327.0395, 1501.9)(313.0262, 2108.69) FindByMolecularFeature C17 H4 N2 O2 19 C21 H6 N O2 S3 -2.2532103 [ C21 H6 N O2 S3, overall=36.58, db=0.00, mfg=73.16 ] C21 H6 N O2 S3 -2.2532103 - 399.9562 2.2532103 36.58 (398.949, 2914.3)(399.9494, 1067.16)(400.9501, 797.65) FindByMolecularFeature C21 H6 N O2 S3 19 C25 H41 Cl N7 [ C25 H41 Cl N7, overall=49.18, db=0.00, mfg=98.36 ] C25 H41 Cl N7 - 474.3108 2.4000528 49.18 (473.3037, 11955.3)(474.3064, 3793.24)(475.3017, 4710.36)(476.3056, 1133.09) FindByMolecularFeature C25 H41 Cl N7 19 C26 H45 N4 O S3 [ C26 H45 N4 O S3, overall=23.81, db=0.00, mfg=47.62 ] C26 H45 N4 O S3 - 525.2774 1.108737 23.81 (524.2701, 2576.08)(525.2728, 1967.0)(526.2622, 1783.42)(584.2894, 891.07) FindByMolecularFeature C26 H45 N4 O S3 19 C35 H12 Cl N14 O7 S2 [ C35 H12 Cl N14 O7 S2, overall=32.21, db=0.00, mfg=64.42 ] C35 H12 Cl N14 O7 S2 - 839.014 2.2878945 32.21 (838.0083, 2231.95)(839.0009, 998.57)(840.0052, 1013.02) FindByMolecularFeature C35 H12 Cl N14 O7 S2 19 C38 H70 N7 O17 [ C38 H70 N7 O17, overall=48.76, db=0.00, mfg=97.52 ] C38 H70 N7 O17 - 896.4825 5.6959476 48.76 (895.4752, 12327.64)(896.4784, 5447.1)(897.4813, 1864.52) FindByMolecularFeature C38 H70 N7 O17 19 C38 H84 Cl N19 O5 [ C38 H84 Cl N19 O5, overall=37.48, db=0.00, mfg=74.97 ] C38 H84 Cl N19 O5 - 921.658 5.7708955 37.48 (920.6504, 3253.84)(921.6539, 1204.33)(922.6524, 1468.32) FindByMolecularFeature C38 H84 Cl N19 O5 19 C46 H98 Cl N4 O5 [ C46 H98 Cl N4 O5, overall=37.01, db=0.00, mfg=74.03 ] C46 H98 Cl N4 O5 - 821.7238 5.76821 37.01 (820.7165, 3297.03)(821.7199, 1186.9)(822.7141, 1473.16) FindByMolecularFeature C46 H98 Cl N4 O5 19 C5 H13 Cl N O5 S2 [ C5 H13 Cl N O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C5 H13 Cl N O5 S2 - 265.9905 2.2393684 23.81 (300.9618, 649.79)(264.9837, 3138.8)(310.9855, 1481.74)(311.9796, 677.12)(312.9704, 257.75) FindByMolecularFeature C5 H13 Cl N O5 S2 19 Chlorphenesin Chlorphenesin [ C9 H11 Cl O3, overall=58.78, db=58.78, CAS ID=104-29-0, KEGG ID=C07928, METLIN ID=66766 ] 104-29-0 Chlorphenesin - 248.0467 2.2994208 58.78 C07928 (247.0396, 30388.67)(248.0424, 3793.76)(249.0376, 2015.03) FindByMolecularFeature C9 H11 Cl O3 19 Isoguanosine Isoguanosine [ C10 H13 N5 O5, overall=85.36, db=85.36, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ] 1818-71-9 Isoguanosine - 283.0917 3.8672104 85.36 C08432 (318.0607, 2186.88)(282.0842, 24176.11)(283.0877, 3211.13)(601.1524, 658.18) FindByMolecularFeature C10 H13 N5 O5 19 L-Homoserine lactone L-Homoserine lactone [ C4 H7 N O2, overall=76.83, db=76.83, KEGG ID=C19777, METLIN ID=73351 ] L-Homoserine lactone - 101.0478 5.699895 76.83 C19777 (201.0884, 1477.41)(100.0404, 10536.35)(101.0419, 986.39) FindByMolecularFeature C4 H7 N O2 19 N-D-Ribosylpurine N-D-Ribosylpurine [ C10 H12 N4 O4, overall=99.38, db=99.38, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine - 252.086 3.0348423 99.38 C15586 (287.0546, 4977.17)(251.0789, 79855.49)(252.0818, 9928.19)(253.084, 1096.64)(297.0839, 1881.06) FindByMolecularFeature C10 H12 N4 O4 19 (3R)-3-isopropenyl-6-oxoheptanoic acid (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=98.64, db=98.64, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid - 244.1311 1.5818888 98.64 C11405 (243.1239, 55711.43)(244.1273, 6328.23)(245.1304, 1092.28) FindByMolecularFeature C10 H16 O3 18 LMFA01060179 1031.822@5.670222 1031.822@5.670222 - 1031.822 5.670222 (1066.8003, 645.68)(1030.8152, 7084.32)(1031.8202, 1603.76) FindByMolecularFeature 18 1099.81@5.6731663 1099.81@5.6731663 - 1099.81 5.6731663 (1134.7864, 696.13)(1098.8022, 6433.98)(1099.8046, 2017.89)(1100.7825, 546.31) FindByMolecularFeature 18 1372.0375@2.328389 1372.0375@2.328389 - 1372.0375 2.328389 (1371.0376, 943.1)(1372.0334, 1071.67)(1373.0331, 1408.51)(1374.0303, 1233.75)(1431.044, 954.72)(1417.0334, 927.12)(1418.0339, 856.22) FindByMolecularFeature 18 1413.794@2.312833 1413.794@2.312833 - 1413.794 2.312833 (1412.7886, 1351.0)(1413.7823, 1322.31)(1414.7944, 940.83)(1415.7809, 970.04) FindByMolecularFeature 18 1425.5457@2.2845562 1425.5457@2.2845562 - 1425.5457 2.2845562 (1424.5356, 1016.68)(1425.5364, 1463.04)(1426.5326, 1577.14)(1427.5334, 1604.05) FindByMolecularFeature 18 1478.4116@5.692834 1478.4116@5.692834 - 1478.4116 5.692834 (1477.4052, 2312.56)(1478.4072, 1102.97)(1523.3998, 1397.37) FindByMolecularFeature 18 15-Oxo-5?-cholan-24-oic Acid 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=48.44, db=48.44, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid - 374.2822 1.1231667 48.44 (807.5787, 599.24)(409.2548, 1400.21)(410.2555, 906.51)(411.2462, 1097.55)(373.2746, 5944.56)(374.278, 1508.68)(375.2759, 3127.3)(376.2794, 922.48)(377.2723, 603.4)(419.2795, 2498.37)(420.2824, 565.6) FindByMolecularFeature C24 H38 O3 18 2',5'-Dichloro-2-biphenylol 2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=49.57, db=49.57, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ] 53905-30-9 2',5'-Dichloro-2-biphenylol - 284.0028 1.1074443 49.57 C14736 (566.9999, 1248.79)(568.0012, 808.67)(568.9925, 817.75)(282.9953, 4970.24)(283.9955, 1448.1)(284.9814, 1771.31) FindByMolecularFeature C12 H8 Cl2 O 18 2-C-Methyl-D-erythritol 4-phosphate 2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=52.57, db=52.57, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ] 2-C-Methyl-D-erythritol 4-phosphate - 216.0401 2.8925 52.57 C11434 (215.0329, 39639.51)(216.0361, 3120.14)(217.0302, 12775.61)(218.0341, 1305.61)(219.0381, 261.13)(261.0401, 1610.03) FindByMolecularFeature C5 H13 O7 P 18 2'-Deoxyuridine 2'-Deoxyuridine [ C9 H12 N2 O5, overall=95.49, db=95.49, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine - 228.0747 1.6366112 95.49 C00526 (263.0441, 17176.62)(264.0476, 2645.47)(265.041, 6462.16)(266.0438, 772.06)(227.0672, 12956.07)(228.0715, 1655.81)(229.0733, 940.18)(287.0859, 1238.7)(273.0732, 13300.58)(274.0759, 1928.36)(275.0745, 1067.37) FindByMolecularFeature C9 H12 N2 O5 18 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=75.15, db=75.15, Lipid ID=LMST04030210, METLIN ID=84898 ] 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid - 512.3341 1.3757222 75.15 (511.3269, 5696.42)(512.3294, 2259.61)(513.3403, 943.63) FindByMolecularFeature C27 H46 O6 18 LMST04030210 3-hydroxy-dodecanedioic acid 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=86.05, db=86.05, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid - 246.1468 1.4984446 86.05 (245.1398, 9810.84)(246.1431, 1380.23) FindByMolecularFeature C12 H22 O5 18 HMDB00413 LMFA01170089 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=59.11, db=59.11, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ] 1137-87-7 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene - 234.0165 2.299833 59.11 C04486 (233.0099, 6342.99)(234.0116, 1179.45)(235.0019, 1681.26) FindByMolecularFeature C12 H10 O S2 18 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.5465555 5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=99.31, db=99.31, Lipid ID=LMPK12020271, METLIN ID=47487 ] 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.5465555 - 286.1206 1.5465555 99.31 (285.1134, 35805.2)(286.1168, 7201.56)(287.118, 1062.8)(345.1342, 2382.72)(346.1372, 818.92) FindByMolecularFeature C17 H18 O4 18 LMPK12020271 5?-Cyprinolsulfate -5.9649453 5?-Cyprinolsulfate [ C27 H48 O8 S, overall=82.68, db=82.68, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ] 5?-Cyprinolsulfate -5.9649453 - 592.3258 5.9649453 82.68 C05468 (591.3176, 30755.98)(592.3211, 10680.2)(593.3306, 4695.81)(594.3348, 1056.49) FindByMolecularFeature C27 H48 O8 S 18 LMST05020004 895.8486@5.670833 895.8486@5.670833 - 895.8486 5.670833 (894.8409, 6888.28)(895.8462, 1145.63) FindByMolecularFeature 18 C15 H2 O17 [ C15 H2 O17, overall=42.27, db=0.00, mfg=84.54 ] C15 H2 O17 - 453.9292 5.653222 42.27 (452.9224, 18410.44)(453.9245, 1589.58)(454.9271, 726.63) FindByMolecularFeature C15 H2 O17 18 C15 H5 Cl N5 O S [ C15 H5 Cl N5 O S, overall=33.78, db=0.00, mfg=67.55 ] C15 H5 Cl N5 O S - 337.9908 2.2980556 33.78 (336.9839, 2885.69)(337.9839, 1069.5)(338.9818, 962.45) FindByMolecularFeature C15 H5 Cl N5 O S 18 C21 Cl2 O18 S5 [ C21 Cl2 O18 S5, overall=23.81, db=0.00, mfg=47.62 ] C21 Cl2 O18 S5 - 769.7098 5.771501 23.81 (1538.4017, 789.1)(804.6759, 665.95)(768.7018, 4119.18)(769.7056, 725.32)(770.7007, 1901.48)(771.7055, 769.61)(772.6981, 698.79)(1574.3961, 659.64) FindByMolecularFeature C21 Cl2 O18 S5 18 C29 H15 N8 O3 S [ C29 H15 N8 O3 S, overall=47.17, db=0.00, mfg=94.35 ] C29 H15 N8 O3 S - 555.0985 0.8987221 47.17 (554.0914, 9134.49)(555.0938, 3621.21)(556.094, 1373.81) FindByMolecularFeature C29 H15 N8 O3 S 18 Chenodeoxycholic acid 3-sulfate Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.15, db=98.15, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate - 472.2493 1.0387777 98.15 (943.4916, 142216.92)(944.4946, 78933.91)(945.4948, 34861.02)(946.4959, 11579.08)(947.4947, 3278.81)(948.4905, 631.29)(471.2415, 938450.44)(472.2451, 253545.3)(473.2442, 74618.38)(474.2452, 15282.56)(475.2457, 2902.78) FindByMolecularFeature C24 H40 O7 S 18 LMST05020024 Magnoshinin Magnoshinin [ C24 H30 O6, overall=70.52, db=70.52, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin - 414.207 0.9927778 70.52 C10658 (413.2001, 18283.78)(414.2037, 4711.82)(415.2082, 1775.4) FindByMolecularFeature C24 H30 O6 18 Microlenin -1.114389 Microlenin [ C29 H34 O7, overall=89.05, db=89.05, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin -1.114389 - 494.2308 1.114389 89.05 C09510 (987.4534, 1180.04)(988.4443, 1131.31)(529.2002, 2981.99)(530.2004, 895.66)(531.1962, 1591.87)(532.1966, 569.86)(533.1852, 354.66)(493.2234, 32393.85)(494.2268, 8439.56)(495.2264, 2969.83) FindByMolecularFeature C29 H34 O7 18 Testosterone sulfate Testosterone sulfate [ C19 H28 O5 S, overall=97.02, db=97.02, Lipid ID=LMST05020032, CAS ID=651-45-6, KEGG ID=C00535, METLIN ID=3558, HMP ID=HMDB02833 ] 651-45-6 Testosterone sulfate - 368.1654 0.90100014 97.02 C00535 (735.3233, 2090.45)(736.3295, 1147.53)(367.1582, 82796.01)(368.1615, 20535.38)(369.1589, 6104.21)(413.1637, 3894.75)(414.1661, 992.81) FindByMolecularFeature C19 H28 O5 S 18 HMDB02833 LMST05020032 Thiodiacetic acid -1.3479445 Thiodiacetic acid [ C4 H6 O4 S, overall=75.82, db=75.82, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid -1.3479445 - 210.02 1.3479445 75.82 C14872 (209.0127, 44926.61)(210.0162, 3971.35) FindByMolecularFeature C4 H6 O4 S 18 1056.904@2.1055882 1056.904@2.1055882 - 1056.904 2.1055882 (1055.8966, 2847.05)(1056.8997, 1045.46)(1057.8958, 1158.45) FindByMolecularFeature 17 1106.8174@5.6834116 1106.8174@5.6834116 - 1106.8174 5.6834116 (1105.81, 3208.84)(1106.7971, 1958.75) FindByMolecularFeature 17 1215.8073@5.6975884 1215.8073@5.6975884 - 1215.8073 5.6975884 (1250.7819, 2050.11)(1251.7716, 1064.51)(1214.798, 1351.84)(1215.8018, 643.57) FindByMolecularFeature 17 1400.5417@2.3074117 1400.5417@2.3074117 - 1400.5417 2.3074117 (1399.5326, 1313.54)(1400.5356, 963.93)(1401.525, 879.02)(1402.5272, 452.17) FindByMolecularFeature 17 1455.7491@5.695706 1455.7491@5.695706 - 1455.7491 5.695706 (1454.7418, 1774.3)(1455.7402, 1333.81)(1456.7416, 825.74)(1500.7362, 1420.81) FindByMolecularFeature 17 1528.7438@5.692235 1528.7438@5.692235 - 1528.7438 5.692235 (1563.716, 1885.74)(1564.721, 1083.34)(1527.7301, 1684.34)(1528.726, 796.35) FindByMolecularFeature 17 173.8501@2.1315882 173.8501@2.1315882 - 173.8501 2.1315882 (172.8426, 17718.19)(173.8428, 2435.59)(174.8403, 17510.3)(175.8404, 1153.53)(232.8603, 580.93) FindByMolecularFeature 17 26-Hydroxybrassinolide 26-Hydroxybrassinolide [ C28 H48 O7, overall=63.01, db=63.01, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide - 496.3391 1.337 63.01 C19874 (495.3318, 7839.28)(496.3351, 3210.28)(497.3458, 2529.53)(555.3515, 782.45) FindByMolecularFeature C28 H48 O7 17 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=95.62, db=95.62, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid - 390.2748 1.2167648 95.62 C11637 (779.5457, 9269.12)(780.5502, 4962.61)(781.5604, 4248.13)(425.2453, 18058.28)(426.2488, 5140.0)(427.2432, 7561.21)(428.2505, 1903.4)(389.2685, 164341.95)(390.2718, 41972.46)(391.275, 7653.88)(392.2769, 798.32)(449.29, 1356.58)(435.2747, 18016.15)(436.2776, 5688.02) FindByMolecularFeature C24 H38 O4 17 3-oxoglycyrrhetinic acid 3-oxoglycyrrhetinic acid [ C30 H44 O4, overall=80.12, db=80.12, KEGG ID=C02943, METLIN ID=53780 ] 3-oxoglycyrrhetinic acid - 468.3262 0.8485883 80.12 C02943 (467.3136, 20362.98)(468.3192, 5845.27)(469.3218, 1446.68) FindByMolecularFeature C30 H44 O4 17 4-Sulfobenzyl alcohol -2.2875884 4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=16.10, db=16.10, KEGG ID=C06678, METLIN ID=66489 ] 4-Sulfobenzyl alcohol -2.2875884 - 188.0114 2.2875884 16.1 C06678 (375.0148, 784.02)(187.0036, 2539.8)(233.0092, 6799.33)(234.009, 1136.61)(235.0026, 1481.77) FindByMolecularFeature C7 H8 O4 S 17 7-Sulfocholic acid 7-Sulfocholic acid [ C24 H40 O8 S, overall=94.85, db=94.85, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid - 488.2438 1.1529412 94.85 (487.2365, 9184.35)(488.2395, 2410.86)(489.239, 1190.37) FindByMolecularFeature C24 H40 O8 S 17 HMDB02421 LMST04010444 7-Sulfocholic acid -1.775588 7-Sulfocholic acid [ C24 H40 O8 S, overall=97.87, db=97.87, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -1.775588 - 488.2437 1.775588 97.87 (487.2366, 16853.08)(488.2402, 4712.26)(489.2391, 1556.87) FindByMolecularFeature C24 H40 O8 S 17 HMDB02421 LMST04010444 8-Hydroxy-7-methylguanine 8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=89.34, db=89.34, CAS ID=1688-85-3, METLIN ID=58348, HMP ID=HMDB06037 ] 1688-85-3 8-Hydroxy-7-methylguanine - 181.06 2.972 89.34 (421.1354, 1064.17)(216.0284, 1082.92)(180.0527, 21876.08)(181.0554, 1448.4)(182.0447, 626.25) FindByMolecularFeature C6 H7 N5 O2 17 HMDB06037 8-Hydroxyquercetagetin 8-Hydroxyquercetagetin [ C15 H10 O9, overall=57.68, db=57.68, Lipid ID=LMPK12113327, METLIN ID=51739 ] 8-Hydroxyquercetagetin - 334.0294 1.111353 57.68 (727.0729, 682.03)(333.0225, 6138.07)(334.0246, 1270.79) FindByMolecularFeature C15 H10 O9 17 LMPK12113327 9,12-dioxo-dodecanoic acid 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=85.60, db=85.60, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid - 228.136 1.2331764 85.6 (227.1288, 23748.72)(228.1327, 3571.53)(287.1508, 642.39) FindByMolecularFeature C12 H20 O4 17 LMFA01060092 Acetylshikonin -1.5375884 Acetylshikonin [ C18 H18 O6, overall=99.29, db=99.29, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin -1.5375884 - 330.1104 1.5375884 99.29 C17413 (659.2138, 3132.33)(660.2164, 1496.47)(365.0797, 3214.49)(366.0821, 780.82)(367.0752, 1312.79)(329.1029, 22301.46)(330.1064, 4685.93)(331.1101, 875.31)(389.1238, 7851.48)(390.1271, 2082.12) FindByMolecularFeature C18 H18 O6 17 C14 H11 N7 [ C14 H11 N7, overall=42.92, db=0.00, mfg=85.83 ] C14 H11 N7 - 277.1061 2.0910587 42.92 (312.0757, 16848.65)(313.0771, 4115.64)(314.0726, 5776.11)(315.0814, 1892.23)(276.0987, 4320.8)(277.1012, 1206.7)(322.1018, 718.1) FindByMolecularFeature C14 H11 N7 17 C17 H13 N2 [ C17 H13 N2, overall=40.90, db=0.00, mfg=81.79 ] C17 H13 N2 - 245.1072 2.4911175 40.9 (280.0772, 1393.69)(244.1001, 10161.52)(245.1019, 1757.18) FindByMolecularFeature C17 H13 N2 17 C17 H24 N2 O4 [ C17 H24 N2 O4, overall=49.80, db=0.00, mfg=99.61 ] C17 H24 N2 O4 - 320.1733 1.8558236 49.8 (355.1447, 2987.6)(319.1662, 78239.95)(320.1697, 15950.91)(321.1716, 2285.53) FindByMolecularFeature C17 H24 N2 O4 17 C18 H2 O19 -5.999588 [ C18 H2 O19, overall=34.69, db=0.00, mfg=69.38 ] C18 H2 O19 -5.999588 - 521.917 5.999588 34.69 (520.9097, 5467.26)(521.9122, 1125.88) FindByMolecularFeature C18 H2 O19 17 C20 H34 N7 O2 [ C20 H34 N7 O2, overall=44.79, db=0.00, mfg=89.58 ] C20 H34 N7 O2 - 404.277 1.5831176 44.79 (439.2509, 1493.4)(440.2684, 1186.94)(441.2463, 973.52)(403.2694, 9769.89)(404.2734, 2718.41)(405.2655, 433.91) FindByMolecularFeature C20 H34 N7 O2 17 C23 H4 N O25 S -5.674589 [ C23 H4 N O25 S, overall=39.42, db=0.00, mfg=78.83 ] C23 H4 N O25 S -5.674589 - 725.8797 5.674589 39.42 (724.8725, 13836.97)(725.8762, 2041.84)(726.875, 697.42)(1486.7383, 831.82)(1487.7332, 657.17) FindByMolecularFeature C23 H4 N O25 S 17 C24 H5 Cl N6 O16 S [ C24 H5 Cl N6 O16 S, overall=42.11, db=0.00, mfg=84.22 ] C24 H5 Cl N6 O16 S - 699.9187 0.806294 42.11 (698.9111, 10772.88)(699.9138, 1849.69)(700.9077, 3429.62)(701.9123, 704.24) FindByMolecularFeature C24 H5 Cl N6 O16 S 17 C28 H23 N3 S4 [ C28 H23 N3 S4, overall=41.83, db=0.00, mfg=83.66 ] C28 H23 N3 S4 - 529.0773 1.0901176 41.83 (528.0708, 4976.96)(529.0711, 1840.76)(530.0684, 1508.74) FindByMolecularFeature C28 H23 N3 S4 17 C31 H43 N O S [ C31 H43 N O S, overall=40.36, db=0.00, mfg=80.73 ] C31 H43 N O S - 477.3069 1.3391765 40.36 (512.274, 1756.0)(476.2997, 8499.93)(477.2994, 3413.38)(478.3082, 1129.56) FindByMolecularFeature C31 H43 N O S 17 C49 H22 Cl S [ C49 H22 Cl S, overall=44.48, db=0.00, mfg=88.95 ] C49 H22 Cl S - 677.1131 1.0754118 44.48 (676.1058, 2628.19)(677.1103, 1298.49)(678.1064, 1502.78)(679.1021, 505.65) FindByMolecularFeature C49 H22 Cl S 17 Dextrorphan sulfate Dextrorphan sulfate [ C17 H23 N O4 S, overall=54.45, db=54.45, CAS ID=19368-71-9, METLIN ID=1977 ] 19368-71-9 Dextrorphan sulfate - 397.1533 0.96247053 54.45 (396.1454, 4426.91)(397.1617, 1473.76) FindByMolecularFeature C17 H23 N O4 S 17 DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C42 H72 O5, overall=46.06, db=46.06, Lipid ID=LMGL02010173, CAS ID=, METLIN ID=4515 ] DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] - 656.5372 1.0837647 46.06 (691.5067, 945.9)(692.5103, 621.84)(655.5305, 5000.42)(656.5336, 2203.61)(657.5446, 5267.24)(658.5496, 2115.01)(659.5481, 546.49)(701.5368, 1189.23) FindByMolecularFeature C42 H72 O5 17 LMGL02010173 Dibutyl succinate Dibutyl succinate [ C12 H22 O4, overall=99.93, db=99.93, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate - 230.1519 1.1827648 99.93 C19143 (229.1446, 44650.43)(230.1481, 6099.27)(231.1499, 776.42) FindByMolecularFeature C12 H22 O4 17 Dihydroxycarteolol M2 -3.5038238 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=85.06, db=85.06, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 -3.5038238 - 324.1686 3.5038238 85.06 (359.1374, 3557.15)(360.1409, 944.9)(361.1361, 1386.23)(323.1615, 7980.69)(324.1646, 1551.36) FindByMolecularFeature C16 H24 N2 O5 17 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=65.31, db=65.31, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate - 414.2068 1.0737059 65.31 C15440 (449.1731, 7069.33)(450.1757, 2061.4)(451.1713, 2957.69)(413.1998, 8779.93)(414.2032, 2354.09)(459.2065, 5312.66)(460.2087, 1277.33) FindByMolecularFeature C24 H30 O6 17 Homobaldrinal Homobaldrinal [ C15 H16 O4, overall=84.51, db=84.51, CAS ID=67910-07-0, KEGG ID=C16812, METLIN ID=71362 ] 67910-07-0 Homobaldrinal - 260.1043 1.182 84.51 C16812 (259.097, 6182.32)(260.1012, 1049.45)(319.1195, 1138.01) FindByMolecularFeature C15 H16 O4 17 L-Urobilinogen L-Urobilinogen [ C33 H48 N4 O6, overall=99.53, db=99.53, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen - 596.3569 1.5170587 99.53 C05789 (1191.7046, 2210.3)(1192.7096, 1682.75)(1193.7122, 719.52)(631.3261, 19076.31)(632.3288, 8621.59)(633.3245, 9052.8)(634.3262, 3192.03)(635.329, 757.5)(595.3497, 121171.27)(596.3529, 44438.24)(597.3557, 9709.73)(598.358, 1775.4) FindByMolecularFeature C33 H48 N4 O6 17 omega-Carboxy-N-acetyl-LTE4 omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=84.08, db=84.08, KEGG ID=C11629, METLIN ID=69140 ] omega-Carboxy-N-acetyl-LTE4 - 557.2263 1.0922352 84.08 C11629 (556.2194, 9659.11)(557.223, 2806.38)(558.2195, 987.28) FindByMolecularFeature C25 H37 N O8 S 17 Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside) Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside) [ C32 H36 O18, overall=30.96, db=30.96, Lipid ID=LMPK12112952, METLIN ID=51364 ] Patuletin 3-rhamnoside-7-(3''',4'''-diacetylrhamnoside) - 708.1901 1.4264706 30.96 (707.1829, 11847.09)(708.1858, 3972.44)(709.1806, 12972.88)(710.1834, 4408.12)(711.1792, 5215.33)(712.1811, 1526.81)(713.1752, 751.95)(767.2042, 673.69) FindByMolecularFeature C32 H36 O18 17 LMPK12112952 (4S)-4,5-Dihydroxypentan-2,3-dione (4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=99.21, db=99.21, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ] (4S)-4,5-Dihydroxypentan-2,3-dione - 132.0422 1.6589999 99.21 C11838 (131.035, 79081.82)(132.0386, 5513.74)(133.0405, 1051.04) FindByMolecularFeature C5 H8 O4 16 1,2,3-Tris(chloromethoxy)propane 1,2,3-Tris(chloromethoxy)propane [ C6 H11 Cl3 O3, overall=38.74, db=38.74, CAS ID=38571-73-2, KEGG ID=C19544, METLIN ID=73221 ] 38571-73-2 1,2,3-Tris(chloromethoxy)propane - 235.9786 1.2048751 38.74 C19544 (234.9726, 4356.93)(235.9743, 772.04)(236.9735, 531.41) FindByMolecularFeature C6 H11 Cl3 O3 16 1318.0369@2.3016875 1318.0369@2.3016875 - 1318.0369 2.3016875 (1317.0269, 1223.17)(1318.0306, 1106.29)(1319.0299, 1318.79)(1320.0254, 1105.82) FindByMolecularFeature 16 135.9019@1.4271876 135.9019@1.4271876 - 135.9019 1.4271876 (134.8947, 158143.12)(135.8949, 18316.43)(136.8918, 56665.35)(137.8919, 5997.93) FindByMolecularFeature 16 1383.0895@5.6903124 1383.0895@5.6903124 - 1383.0895 5.6903124 (1382.0822, 3203.28)(1383.0836, 1096.9)(1428.0767, 1133.58) FindByMolecularFeature 16 1400.0419@2.2823124 1400.0419@2.2823124 - 1400.0419 2.2823124 (1399.0369, 955.14)(1400.0322, 1059.95)(1401.0323, 979.38)(1402.0287, 409.94) FindByMolecularFeature 16 1412.2933@2.3040001 1412.2933@2.3040001 - 1412.2933 2.3040001 (1411.2838, 582.73)(1412.2815, 1103.36)(1413.283, 833.41)(1414.279, 691.0)(1415.2639, 605.86) FindByMolecularFeature 16 1424.5428@2.2724376 1424.5428@2.2724376 - 1424.5428 2.2724376 (1423.5374, 1050.54)(1424.542, 776.38)(1425.5378, 1268.92)(1426.5328, 1249.54) FindByMolecularFeature 16 1425.0441@2.2706876 1425.0441@2.2706876 - 1425.0441 2.2706876 (1424.0367, 1356.24)(1425.0352, 1697.52)(1426.0352, 1624.28)(1427.0365, 1572.94) FindByMolecularFeature 16 1591.725@5.692125 1591.725@5.692125 - 1591.725 5.692125 (1590.7181, 1963.02)(1591.7191, 1677.96)(1592.7178, 1095.21)(1636.7115, 1313.18) FindByMolecularFeature 16 1659.7106@5.6984997 1659.7106@5.6984997 - 1659.7106 5.6984997 (1658.7032, 1528.47)(1659.7008, 1129.29)(1660.7074, 723.54) FindByMolecularFeature 16 2',5'-Dichloro-2-biphenylol -2.2870002 2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=66.67, db=66.67, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ] 53905-30-9 2',5'-Dichloro-2-biphenylol -2.2870002 - 237.9942 2.2870002 66.67 C14736 (236.987, 1849.53)(237.9895, 1178.38)(238.9863, 1764.53)(282.9911, 1810.02) FindByMolecularFeature C12 H8 Cl2 O 16 2-Pyridyl hydroxymethane sulfonic acid 2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=99.08, db=99.08, KEGG ID=C11327, METLIN ID=68992 ] 2-Pyridyl hydroxymethane sulfonic acid - 189.0096 0.84712505 99.08 C11327 (377.012, 3875.19)(223.9789, 1380.01)(188.0024, 123301.24)(189.0056, 10466.67)(190.0007, 7115.11)(234.0045, 1084.12) FindByMolecularFeature C6 H7 N O4 S 16 4-Chlorochalcone 4-Chlorochalcone [ C15 H11 Cl O, overall=40.61, db=40.61, CAS ID=956-04-7, KEGG ID=C14585, METLIN ID=70180 ] 956-04-7 4-Chlorochalcone - 242.0475 1.1309375 40.61 C14585 (241.04, 5023.84)(242.0411, 1317.41)(243.0343, 2300.3)(244.036, 505.95)(287.0474, 1452.16) FindByMolecularFeature C15 H11 Cl O 16 4-Sulfolactone 4-Sulfolactone [ C6 H6 O7 S, overall=25.07, db=25.07, KEGG ID=C06676, METLIN ID=66488 ] 4-Sulfolactone - 221.9813 2.171 25.07 C06676 (256.9532, 540.17)(220.9739, 2128.32)(280.9944, 1187.9)(266.9797, 6449.35)(267.9765, 1371.42) FindByMolecularFeature C6 H6 O7 S 16 92.9748@2.309875 92.9748@2.309875 - 92.9748 2.309875 (244.9605, 1040.7)(127.9442, 1872.04)(230.9489, 911.64)(91.9667, 1919.32) FindByMolecularFeature 16 ajugalactone ajugalactone [ C29 H40 O8, overall=76.75, db=76.75, Lipid ID=LMST01040152, KEGG ID=C08810, METLIN ID=57733 ] ajugalactone - 516.2749 1.2216876 76.75 C08810 (515.2683, 23098.17)(516.2718, 7018.5)(517.2724, 2620.83)(518.2766, 322.46)(575.2943, 739.49) FindByMolecularFeature C29 H40 O8 16 LMST01040152 Angolensic Acid, Methyl Ester Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=64.57, db=64.57, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester - 470.2332 1.077625 64.57 (939.4582, 1272.02)(940.464, 1041.19)(469.2261, 110206.02)(470.2295, 30170.48)(515.2313, 1266.56) FindByMolecularFeature C27 H34 O7 16 Barbatoflavan Barbatoflavan [ C24 H28 O13, overall=51.35, db=51.35, Lipid ID=LMPK12020150, METLIN ID=47366 ] Barbatoflavan - 570.1584 1.0128126 51.35 (569.1511, 3302.45)(570.154, 1490.52)(571.1449, 1153.89) FindByMolecularFeature C24 H28 O13 16 LMPK12020150 Benoxacor Benoxacor [ C11 H11 Cl2 N O2, overall=44.40, db=44.40, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ] 98730-04-2 Benoxacor - 259.0177 2.2159998 44.4 C10964 (293.9819, 1408.93)(258.012, 1934.58)(304.0158, 3964.05) FindByMolecularFeature C11 H11 Cl2 N O2 16 Bromhexine Bromhexine [ C14 H20 Br2 N2, overall=53.19, db=53.19, CAS ID=611-75-6, METLIN ID=44332 ] 611-75-6 Bromhexine - 434.0216 1.106 53.19 (433.0141, 6386.95)(434.0131, 2524.8)(435.0067, 2146.9) FindByMolecularFeature C14 H20 Br2 N2 16 Buthiobate Buthiobate [ C21 H28 N2 S2, overall=79.49, db=79.49, CAS ID=51308-54-4, KEGG ID=C18930, METLIN ID=72691 ] 51308-54-4 Buthiobate - 432.1902 1.1663126 79.49 C18930 (431.1839, 3539.02)(432.1858, 1174.4)(433.1883, 653.25) FindByMolecularFeature C21 H28 N2 S2 16 C10 H20 O S4 [ C10 H20 O S4, overall=36.36, db=0.00, mfg=72.72 ] C10 H20 O S4 - 284.0373 2.910375 36.36 (319.0067, 7615.77)(283.03, 5713.56)(284.0346, 1305.28)(285.0389, 1172.97)(329.0371, 709.17) FindByMolecularFeature C10 H20 O S4 16 C10 H6 O2 S3 [ C10 H6 O2 S3, overall=35.53, db=0.00, mfg=71.07 ] C10 H6 O2 S3 - 253.953 2.2393124 35.53 (252.9459, 2255.89)(253.9487, 1220.34)(254.9427, 1199.38)(312.9647, 806.35)(298.9514, 3214.56)(299.9545, 918.75)(300.945, 371.79) FindByMolecularFeature C10 H6 O2 S3 16 C16 H3 N O2 S3 [ C16 H3 N O2 S3, overall=39.61, db=0.00, mfg=79.22 ] C16 H3 N O2 S3 - 336.9305 1.2148125 39.61 (335.9237, 36746.09)(336.9253, 7915.85)(337.9244, 3734.24)(338.9255, 690.33) FindByMolecularFeature C16 H3 N O2 S3 16 C19 H12 N5 S2 [ C19 H12 N5 S2, overall=39.82, db=0.00, mfg=79.65 ] C19 H12 N5 S2 - 374.0539 1.0531874 39.82 (373.0464, 7169.67)(374.0478, 2420.05)(375.043, 1598.95)(419.0526, 1058.79) FindByMolecularFeature C19 H12 N5 S2 16 C20 H26 Cl3 N S3 [ C20 H26 Cl3 N S3, overall=40.18, db=0.00, mfg=80.36 ] C20 H26 Cl3 N S3 - 481.0302 1.4265625 40.18 (515.9983, 896.76)(480.0234, 5098.24)(481.0281, 1136.4)(482.0202, 5121.69)(483.0221, 2189.54)(484.0166, 2574.1)(540.0423, 713.71) FindByMolecularFeature C20 H26 Cl3 N S3 16 C21 H15 Cl3 N O4 S2 [ C21 H15 Cl3 N O4 S2, overall=45.97, db=0.00, mfg=91.94 ] C21 H15 Cl3 N O4 S2 - 513.9502 1.4270624 45.97 (512.9429, 6955.4)(513.944, 1664.43)(514.9405, 6840.28)(515.9452, 2013.59)(516.9373, 2944.07)(517.9505, 1047.88)(558.9482, 3525.93)(559.9467, 1313.3)(560.9451, 1755.88) FindByMolecularFeature C21 H15 Cl3 N O4 S2 16 C21 H4 N2 S2 [ C21 H4 N2 S2, overall=42.92, db=0.00, mfg=85.84 ] C21 H4 N2 S2 - 347.9808 1.6026874 42.92 (346.9736, 21927.0)(347.9753, 5397.78)(348.9777, 1742.15)(392.9774, 1219.15) FindByMolecularFeature C21 H4 N2 S2 16 C23 H N2 O S [ C23 H N2 O S, overall=47.50, db=0.00, mfg=95.00 ] C23 H N2 O S - 352.9871 1.2154999 47.5 (351.9753, 11462.38)(352.9785, 3180.28)(353.9781, 1072.25)(411.996, 3195.27)(412.9983, 1139.3)(397.9801, 8354.93)(398.9826, 2020.76)(399.98, 795.05) FindByMolecularFeature C23 H N2 O S 16 C29 H56 N3 O5 S4 [ C29 H56 N3 O5 S4, overall=40.80, db=0.00, mfg=81.60 ] C29 H56 N3 O5 S4 - 654.308 2.4125001 40.8 (689.2659, 960.0)(653.3007, 3453.72)(654.3042, 1192.12)(655.3085, 888.88) FindByMolecularFeature C29 H56 N3 O5 S4 16 C30 H45 Cl3 N7 O6 S [ C30 H45 Cl3 N7 O6 S, overall=48.87, db=0.00, mfg=97.74 ] C30 H45 Cl3 N7 O6 S - 736.2209 1.4270002 48.87 (735.2135, 8284.77)(736.2168, 3239.19)(737.2123, 8091.17)(738.2135, 3106.42)(739.2098, 3910.23)(740.2123, 1234.66)(741.213, 664.99) FindByMolecularFeature C30 H45 Cl3 N7 O6 S 16 C31 H20 Cl N8 S2 [ C31 H20 Cl N8 S2, overall=31.91, db=0.00, mfg=63.82 ] C31 H20 Cl N8 S2 - 603.0967 1.0790625 31.91 (602.0894, 3069.1)(603.09, 1689.81)(604.0801, 1889.74) FindByMolecularFeature C31 H20 Cl N8 S2 16 C32 H23 N8 O S -1.1325 [ C32 H23 N8 O S, overall=46.56, db=0.00, mfg=93.11 ] C32 H23 N8 O S -1.1325 - 567.1716 1.1325 46.56 (566.1643, 10893.33)(567.1666, 4573.61)(568.1659, 1921.8)(626.1858, 2336.34)(627.1863, 871.56)(612.1695, 12973.53)(613.1723, 5564.15)(614.1732, 2548.5) FindByMolecularFeature C32 H23 N8 O S 16 C36 H43 Cl3 N O8 [ C36 H43 Cl3 N O8, overall=48.75, db=0.00, mfg=97.50 ] C36 H43 Cl3 N O8 - 722.2058 1.427 48.75 (721.1983, 10818.82)(722.202, 3955.35)(723.1959, 11191.01)(724.1992, 4157.71)(725.1943, 4460.8)(726.1965, 909.36)(727.1897, 927.53) FindByMolecularFeature C36 H43 Cl3 N O8 16 C46 H64 N17 O3 S2 [ C46 H64 N17 O3 S2, overall=49.40, db=0.00, mfg=98.80 ] C46 H64 N17 O3 S2 - 966.4804 1.114375 49.4 (965.4734, 34489.41)(966.4768, 20638.48)(967.4768, 9601.85)(968.4782, 2968.76)(969.4789, 1019.4) FindByMolecularFeature C46 H64 N17 O3 S2 16 C5 H O6 S -1.110125 [ C5 H O6 S, overall=38.81, db=0.00, mfg=77.63 ] C5 H O6 S -1.110125 - 188.9492 1.110125 38.81 (187.942, 28325.23)(188.9433, 4227.82)(189.9428, 1160.58) FindByMolecularFeature C5 H O6 S 16 C6 H6 Cl N3 O2 [ C6 H6 Cl N3 O2, overall=23.76, db=0.00, mfg=47.51 ] C6 H6 Cl N3 O2 - 187.015 2.2386875 23.76 (373.0208, 924.29)(186.0085, 1812.06)(232.0129, 6893.83) FindByMolecularFeature C6 H6 Cl N3 O2 16 C9 H2 N3 O3 S3 [ C9 H2 N3 O3 S3, overall=41.25, db=0.00, mfg=82.50 ] C9 H2 N3 O3 S3 - 295.9273 1.2149374 41.25 (294.9183, 39470.88)(295.9192, 7539.7)(296.9172, 4117.96)(297.9155, 354.52) FindByMolecularFeature C9 H2 N3 O3 S3 16 Dimethyl sulfone Dimethyl sulfone [ C2 H6 O2 S, overall=98.90, db=98.90, CAS ID=67-71-0, KEGG ID=C11142, METLIN ID=7236, HMP ID=HMDB04983 ] 67-71-0 Dimethyl sulfone - 140.0144 3.0900624 98.9 C11142 (139.0074, 155514.83)(140.0104, 6226.82)(141.0047, 7694.79) FindByMolecularFeature C2 H6 O2 S 16 HMDB04983 D-Urobilinogen D-Urobilinogen [ C33 H42 N4 O6, overall=86.86, db=86.86, CAS ID=17208-65-0, KEGG ID=C05791, METLIN ID=7021, HMP ID=HMDB04158 ] 17208-65-0 D-Urobilinogen - 590.3101 5.994687 86.86 C05791 (589.3026, 29840.02)(590.3062, 11471.75)(591.3137, 4362.23)(592.319, 1009.35) FindByMolecularFeature C33 H42 N4 O6 16 HMDB04158 Formestane-4-O-glucuronide Formestane-4-O-glucuronide [ C25 H34 O9, overall=54.63, db=54.63, CAS ID=102848-54-4, METLIN ID=677 ] 102848-54-4 Formestane-4-O-glucuronide - 478.2245 1.9855626 54.63 (477.2171, 5050.76)(478.2197, 1107.71)(479.2156, 703.83) FindByMolecularFeature C25 H34 O9 16 Karwinskione Karwinskione [ C32 H32 O7, overall=42.10, db=42.10, CAS ID=59481-46-8, KEGG ID=C09944, METLIN ID=68031 ] 59481-46-8 Karwinskione - 492.2398 1.9976876 42.1 C09944 (527.2061, 3193.48)(528.2063, 882.77)(529.2197, 6688.02)(530.2228, 2053.9)(531.221, 2229.05)(491.2318, 3210.09)(492.2358, 964.43)(493.2242, 790.02) FindByMolecularFeature C32 H32 O7 16 m-Chlorophenylbiguanide m-Chlorophenylbiguanide [ C8 H10 Cl N5, overall=80.06, db=80.06, CAS ID=48144-44-1, KEGG ID=C13646, METLIN ID=69615 ] 48144-44-1 m-Chlorophenylbiguanide - 257.0665 3.33775 80.06 C13646 (513.1193, 712.42)(256.0596, 8002.09)(257.0642, 1020.47)(258.0569, 3286.16) FindByMolecularFeature C8 H10 Cl N5 16 MK 0457 MK 0457 [ C23 H28 N8 O S, overall=71.60, db=71.60, CAS ID=639089-54-6, METLIN ID=64824 ] 639089-54-6 MK 0457 - 464.2087 1.9858125 71.6 (463.2019, 4091.14)(464.2047, 1226.49)(465.2007, 928.52) FindByMolecularFeature C23 H28 N8 O S 16 N2-Acetyl-L-aminoadipate N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=99.67, db=99.67, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate - 203.0794 6.238062 99.67 C12986 (405.1509, 11957.63)(406.1543, 2761.9)(202.0723, 317070.62)(203.0755, 28119.46)(204.0775, 5344.3)(205.0771, 451.14) FindByMolecularFeature C8 H13 N O5 16 Pseudouridine -2.276 Pseudouridine [ C9 H12 N2 O6, overall=56.02, db=56.02, CAS ID=1445-07-4, KEGG ID=C02067, METLIN ID=5734, HMP ID=HMDB00767 ] 1445-07-4 Pseudouridine -2.276 - 244.0695 2.276 56.02 C02067 (243.0625, 3604.97)(244.0708, 876.68)(245.0645, 793.05) FindByMolecularFeature C9 H12 N2 O6 16 HMDB00767 Zapotinin -2.4034376 Zapotinin [ C18 H16 O6, overall=66.97, db=66.97, Lipid ID=LMPK12110090, METLIN ID=48526 ] Zapotinin -2.4034376 - 328.0944 2.4034376 66.97 (327.0875, 14085.64)(328.0904, 2734.36)(329.0803, 1854.15)(387.1106, 1773.45)(373.0917, 987.39) FindByMolecularFeature C18 H16 O6 16 LMPK12110090 (E)-2-Butenyl-4-methyl-threonine (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=54.06, db=54.06, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine - 187.1211 1.5299332 54.06 C12029 (186.1136, 7299.88)(187.112, 1600.62) FindByMolecularFeature C9 H17 N O3 15 1-(4'-Hydroxyphenyl)ethanol 1-(4'-Hydroxyphenyl)ethanol [ C8 H10 O2, overall=85.84, db=85.84, CAS ID=2380-91-8, KEGG ID=C13638, METLIN ID=69613 ] 2380-91-8 1-(4'-Hydroxyphenyl)ethanol - 138.0678 1.2492001 85.84 C13638 (137.0604, 37408.86)(138.0638, 3922.97)(197.0819, 3314.85)(183.0625, 610.66) FindByMolecularFeature C8 H10 O2 15 1079.8333@5.697467 1079.8333@5.697467 - 1079.8333 5.697467 (1114.803, 1976.79)(1115.79, 1005.05)(1078.8241, 1658.6) FindByMolecularFeature 15 1174.8044@5.6804667 1174.8044@5.6804667 - 1174.8044 5.6804667 (1173.7966, 2947.9)(1174.783, 2083.24)(1175.7726, 1270.01) FindByMolecularFeature 15 1387.7621@5.695867 1387.7621@5.695867 - 1387.7621 5.695867 (1386.7548, 2279.17)(1387.7502, 1307.93) FindByMolecularFeature 15 1399.0435@2.3020668 1399.0435@2.3020668 - 1399.0435 2.3020668 (1398.0363, 913.39)(1399.0349, 1084.89)(1400.0275, 992.76)(1401.0344, 887.71)(1444.0375, 591.04) FindByMolecularFeature 15 1414.79@2.3102 1414.79@2.3102 - 1414.79 2.3102 (1413.7828, 1688.97)(1414.7977, 1311.36)(1415.7972, 958.19) FindByMolecularFeature 15 1426.0465@2.3322666 1426.0465@2.3322666 - 1426.0465 2.3322666 (1425.0382, 1691.34)(1426.0413, 1782.91)(1427.0327, 2291.0)(1428.0331, 2105.27)(1429.032, 1542.89) FindByMolecularFeature 15 1426.5428@2.3390665 1426.5428@2.3390665 - 1426.5428 2.3390665 (1425.5361, 933.75)(1426.5376, 1211.61)(1427.5311, 1246.35)(1428.5312, 735.35)(1429.5367, 545.27) FindByMolecularFeature 15 1433.0859@5.6954665 1433.0859@5.6954665 - 1433.0859 5.6954665 (1432.0822, 2122.98)(1433.0807, 1050.62)(1478.0714, 1443.02) FindByMolecularFeature 15 1496.403@5.6952667 1496.403@5.6952667 - 1496.403 5.6952667 (1495.3972, 2484.38)(1496.3978, 925.24)(1541.3988, 1160.01)(1542.3798, 899.72) FindByMolecularFeature 15 194.9867@2.3229332 194.9867@2.3229332 - 194.9867 2.3229332 (193.9792, 5938.48)(194.9845, 756.12)(195.9763, 7942.67)(424.9459, 1373.63)(425.9496, 735.69) FindByMolecularFeature 15 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate [ C31 H33 O18, overall=46.64, db=46.64, Lipid ID=LMPK12010067, METLIN ID=46834 ] 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate - 694.1754 1.4264 46.64 (693.1676, 5555.09)(694.1705, 2120.91)(695.1654, 5294.8)(696.1679, 1666.58)(697.164, 2307.72)(753.1838, 1099.21) FindByMolecularFeature C31 H33 O18 15 LMPK12010067 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=78.59, db=78.59, METLIN ID=43065 ] 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid - 448.3178 1.3197333 78.59 (447.3108, 6855.98)(448.3139, 2089.53)(507.3279, 565.26)(493.3156, 2267.14)(494.3183, 1133.02) FindByMolecularFeature C27 H44 O5 15 4-Sulfolactone -2.3354669 4-Sulfolactone [ C6 H6 O7 S, overall=32.92, db=32.92, KEGG ID=C06676, METLIN ID=66488 ] 4-Sulfolactone -2.3354669 - 221.9816 2.3354669 32.92 C06676 (256.9542, 542.28)(220.9744, 2244.5)(280.9978, 1426.08)(266.9797, 8534.48)(267.9787, 1185.39)(268.9659, 1181.4) FindByMolecularFeature C6 H6 O7 S 15 71.9533@2.3389332 71.9533@2.3389332 - 71.9533 2.3389332 (106.9234, 1618.98)(70.9461, 6838.99)(71.9509, 544.45) FindByMolecularFeature 15 73.9506@2.3325336 73.9506@2.3325336 - 73.9506 2.3325336 (108.9196, 1530.22)(72.9433, 2762.9)(73.9395, 922.42)(118.9501, 510.58)(182.8732, 835.24) FindByMolecularFeature 15 945.0198@2.2336667 945.0198@2.2336667 - 945.0198 2.2336667 (944.0131, 1984.35)(945.0136, 1869.25)(946.0092, 1939.19) FindByMolecularFeature 15 9-Hydroxyrisperidone -1.6941334 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.01, db=79.01, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -1.6941334 - 486.2285 1.6941334 79.01 (485.2209, 10982.32)(486.2253, 3151.31) FindByMolecularFeature C23 H27 F N4 O3 15 Asp Cys -5.786266 Asp Cys [ C7 H12 N2 O5 S, overall=97.41, db=97.41, METLIN ID=23954 ] Asp Cys -5.786266 - 236.047 5.786266 97.41 (235.0396, 21198.06)(236.0432, 2166.25)(237.0374, 1474.41) FindByMolecularFeature C7 H12 N2 O5 S 15 C13 H13 Cl2 O6 S [ C13 H13 Cl2 O6 S, overall=36.31, db=0.00, mfg=72.61 ] C13 H13 Cl2 O6 S - 366.9804 1.5259999 36.31 (401.9497, 2260.67)(402.9579, 524.33)(403.9475, 2418.71)(365.9734, 3572.73)(366.9723, 969.92)(367.97, 2335.79) FindByMolecularFeature C13 H13 Cl2 O6 S 15 C14 H3 N S3 [ C14 H3 N S3, overall=41.81, db=0.00, mfg=83.62 ] C14 H3 N S3 - 280.9422 3.090867 41.81 (279.9349, 20388.71)(280.936, 3820.16)(281.9358, 2182.87)(325.9438, 540.57) FindByMolecularFeature C14 H3 N S3 15 C15 H2 O17 -5.957733 [ C15 H2 O17, overall=37.34, db=0.00, mfg=74.68 ] C15 H2 O17 -5.957733 - 453.9297 5.957733 37.34 (452.9222, 5782.07)(453.9244, 639.79) FindByMolecularFeature C15 H2 O17 15 C15 H3 N4 O S3 [ C15 H3 N4 O S3, overall=39.60, db=0.00, mfg=79.20 ] C15 H3 N4 O S3 - 350.9464 1.2332667 39.6 (349.94, 13300.48)(350.9377, 2775.48)(351.9353, 1226.13) FindByMolecularFeature C15 H3 N4 O S3 15 C15 H32 N16 [ C15 H32 N16, overall=40.50, db=0.00, mfg=81.00 ] C15 H32 N16 - 436.2985 1.3381333 40.5 (471.2692, 4280.84)(472.2703, 1694.7)(473.2728, 1726.21)(435.2915, 10097.45)(436.2952, 2509.6) FindByMolecularFeature C15 H32 N16 15 C20 H34 N7 O2 -1.6490667 [ C20 H34 N7 O2, overall=48.86, db=0.00, mfg=97.73 ] C20 H34 N7 O2 -1.6490667 - 404.2768 1.6490667 48.86 (439.2456, 854.78)(403.2696, 8426.21)(404.2732, 2271.73)(405.2738, 303.69) FindByMolecularFeature C20 H34 N7 O2 15 C21 H Cl N O13 S5 [ C21 H Cl N O13 S5, overall=38.86, db=0.00, mfg=77.71 ] C21 H Cl N O13 S5 - 669.7739 5.77 38.86 (704.7516, 552.0)(668.7666, 3891.68)(669.7689, 956.63)(670.7656, 2482.75) FindByMolecularFeature C21 H Cl N O13 S5 15 C3 H2 N2 O3 S [ C3 H2 N2 O3 S, overall=34.81, db=0.00, mfg=69.61 ] C3 H2 N2 O3 S - 145.9772 2.2779999 34.81 (180.9458, 1521.65)(144.97, 5030.69)(145.9775, 651.78)(146.9699, 373.87) FindByMolecularFeature C3 H2 N2 O3 S 15 C48 H38 Cl2 N O2 S2 [ C48 H38 Cl2 N O2 S2, overall=43.04, db=0.00, mfg=86.09 ] C48 H38 Cl2 N O2 S2 - 794.176 1.0228 43.04 (793.1679, 2706.45)(794.1694, 1772.2)(795.1654, 2825.69)(796.1648, 1664.79)(797.1508, 1162.92) FindByMolecularFeature C48 H38 Cl2 N O2 S2 15 C50 H35 Cl N5 S2 [ C50 H35 Cl N5 S2, overall=46.90, db=0.00, mfg=93.80 ] C50 H35 Cl N5 S2 - 804.2034 1.0228 46.9 (803.1957, 6122.26)(804.1971, 4188.71)(805.1961, 3952.3)(806.195, 1607.84)(807.1902, 882.63) FindByMolecularFeature C50 H35 Cl N5 S2 15 C53 H41 Cl N5 S3 [ C53 H41 Cl N5 S3, overall=45.91, db=0.00, mfg=91.81 ] C53 H41 Cl N5 S3 - 878.2217 1.0182667 45.91 (877.2144, 3918.16)(878.2157, 3075.2)(879.2142, 2897.66)(880.2147, 1386.31)(881.2132, 649.0) FindByMolecularFeature C53 H41 Cl N5 S3 15 C6 H6 N4 O S4 [ C6 H6 N4 O S4, overall=23.79, db=0.00, mfg=47.59 ] C6 H6 N4 O S4 - 277.9434 7.268867 23.79 (276.9367, 3273.2)(277.9375, 1436.22)(278.9346, 1987.8)(336.9564, 1673.01)(322.941, 6124.29)(323.9416, 2387.4)(324.9396, 2606.95)(325.9402, 126.93) FindByMolecularFeature C6 H6 N4 O S4 15 Chlorobenside -2.2506666 Chlorobenside [ C13 H10 Cl2 S, overall=32.99, db=32.99, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ] 103-17-3 Chlorobenside -2.2506666 - 267.987 2.2506666 32.99 C14584 (266.9797, 8516.71)(267.9745, 1091.76)(268.97, 1010.36) FindByMolecularFeature C13 H10 Cl2 S 15 Cinnavalininate Cinnavalininate [ C14 H8 N2 O6, overall=21.32, db=21.32, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ] Cinnavalininate - 300.0373 1.0638667 21.32 C05640 (299.029, 13178.19)(300.0331, 3807.52)(301.0167, 3676.41)(345.0315, 1607.0) FindByMolecularFeature C14 H8 N2 O6 15 HMDB04078 Diphenylcarbazide Diphenylcarbazide [ C13 H14 N4 O, overall=94.20, db=94.20, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide - 242.1153 1.5335332 94.2 C11232 (277.0886, 583.01)(241.1087, 120939.26)(242.112, 16131.76)(243.1193, 3255.3) FindByMolecularFeature C13 H14 N4 O 15 D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol [ C73 H122 O22 P2, overall=62.28, db=62.28, KEGG ID=C19855, METLIN ID=73396 ] D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol - 1412.7935 2.3136666 62.28 C19855 (1411.7894, 1268.08)(1412.7896, 1510.44)(1413.784, 1465.74)(1414.7858, 493.25)(1415.7854, 678.82) FindByMolecularFeature C73 H122 O22 P2 15 Endothal Endothal [ C8 H10 O5, overall=45.13, db=45.13, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal - 232.0587 0.8892667 45.13 C18724 (463.1095, 8809.45)(464.1126, 1888.74)(465.1133, 1617.49)(231.0517, 15087.76)(232.0575, 5642.54) FindByMolecularFeature C8 H10 O5 15 Epicatechin 5,7,3'-trimethyl ether Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=96.29, db=96.29, Lipid ID=LMPK12020147, METLIN ID=47363 ] Epicatechin 5,7,3'-trimethyl ether - 332.126 1.3994668 96.29 (367.0992, 899.44)(331.1187, 14222.87)(332.1221, 2529.65)(333.1246, 823.98)(377.1234, 2621.88) FindByMolecularFeature C18 H20 O6 15 LMPK12020147 L-Urobilin -1.5023334 L-Urobilin [ C33 H46 N4 O6, overall=99.57, db=99.57, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin -1.5023334 - 594.3407 1.5023334 99.57 C05793 (1187.6748, 1608.86)(629.31, 18930.06)(630.3128, 7074.82)(631.3089, 7184.64)(632.3096, 2487.01)(633.3095, 474.67)(593.3341, 99268.68)(594.3372, 36495.34)(595.3398, 7979.24)(596.343, 1446.4) FindByMolecularFeature C33 H46 N4 O6 15 HMDB04159 MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy [ C22 H34 O4 S, overall=98.02, db=98.02, Lipid ID=LMST03020012, METLIN ID=41953 ] MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy - 454.2384 0.90066665 98.02 (453.2311, 88152.84)(454.2345, 24079.08)(455.233, 7182.48) FindByMolecularFeature C22 H34 O4 S 15 LMST03020012 Multifidol -1.2563999 Multifidol [ C11 H14 O4, overall=95.22, db=95.22, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ] 125074-06-8 Multifidol -1.2563999 - 210.089 1.2563999 95.22 C10709 (245.0598, 1340.86)(209.082, 48405.18)(210.0849, 5913.32)(211.093, 1677.59)(255.0882, 922.72) FindByMolecularFeature C11 H14 O4 15 Phenyl acetate Phenyl acetate [ C8 H8 O2, overall=18.73, db=18.73, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate - 136.0524 1.1441998 18.73 C00548 (271.1009, 972.89)(331.1193, 1566.2)(135.045, 2761.22)(136.0436, 737.52)(137.0417, 1147.07)(195.0628, 2134.25) FindByMolecularFeature C8 H8 O2 15 Secogalioside -0.94873327 Secogalioside [ C17 H24 O12, overall=84.40, db=84.40, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ] 61774-57-0 Secogalioside -0.94873327 - 233.0664 0.94873327 84.4 C11674 (465.1252, 22883.17)(466.1284, 5291.86)(467.129, 3176.99)(232.0596, 16457.03)(233.0622, 2847.16) FindByMolecularFeature C17 H24 O12 15 Sudan Red 7B Sudan Red 7B [ C24 H21 N5, overall=48.50, db=48.50, CAS ID=6368-72-5, KEGG ID=C19529, METLIN ID=73208 ] 6368-72-5 Sudan Red 7B - 425.1843 0.9518667 48.5 C19529 (424.177, 3406.21)(425.1866, 1658.98) FindByMolecularFeature C24 H21 N5 15 Tropolone -1.0264 Tropolone [ C7 H6 O2, overall=81.63, db=81.63, CAS ID=533-75-5, KEGG ID=C15474, METLIN ID=70933 ] 533-75-5 Tropolone -1.0264 - 122.0369 1.0264 81.63 C15474 (121.0297, 16621.96)(122.0315, 1621.15) FindByMolecularFeature C7 H6 O2 15 Vinyl fluoride Vinyl fluoride [ C2 H3 F, overall=55.71, db=55.71, CAS ID=75-02-5, KEGG ID=C19185, METLIN ID=72914 ] 75-02-5 Vinyl fluoride - 92.0293 1.0272667 55.71 C19185 (91.022, 16901.21)(92.0236, 1776.28)(93.019, 542.07) FindByMolecularFeature C2 H3 F 15 1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol 1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol [ C11 H10 Cl2 N2 O, overall=43.77, db=43.77, CAS ID=24155-42-8, METLIN ID=1286 ] 24155-42-8 1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol - 302.0237 1.1114999 43.77 (301.0143, 5628.44)(302.0105, 1937.15)(303.0125, 1105.74)(347.013, 1415.37) FindByMolecularFeature C11 H10 Cl2 N2 O 14 1038.831@5.682286 1038.831@5.682286 - 1038.831 5.682286 (1037.8254, 3855.79)(1038.8173, 1139.19) FindByMolecularFeature 14 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=97.32, db=97.32, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571 - 320.1986 1.2933571 97.32 C09685 (319.1913, 57516.59)(320.1945, 10992.75)(321.2013, 2241.57)(365.1963, 1236.56) FindByMolecularFeature C19 H28 O4 14 1140.8112@5.6804996 1140.8112@5.6804996 - 1140.8112 5.6804996 (1139.8038, 3136.71)(1140.789, 1589.7) FindByMolecularFeature 14 1167.7979@5.7069287 1167.7979@5.7069287 - 1167.7979 5.7069287 (1166.7893, 5922.98)(1167.7878, 1289.65) FindByMolecularFeature 14 1372.5361@2.3447144 1372.5361@2.3447144 - 1372.5361 2.3447144 (1371.5323, 764.03)(1372.531, 773.37)(1373.5306, 1155.15)(1374.5381, 432.06)(1375.5248, 462.28)(1417.5419, 939.93) FindByMolecularFeature 14 1373.539@2.2477858 1373.539@2.2477858 - 1373.539 2.2477858 (1372.5317, 1276.57)(1373.5322, 1387.53)(1374.5292, 1141.53)(1432.544, 660.66)(1433.5435, 699.24)(1418.5433, 751.73) FindByMolecularFeature 14 1414.289@2.3144286 1414.289@2.3144286 - 1414.289 2.3144286 (1413.2819, 1331.48)(1414.2812, 1309.39)(1415.2542, 1276.15)(1416.2559, 997.35) FindByMolecularFeature 14 1546.3975@5.691143 1546.3975@5.691143 - 1546.3975 5.691143 (1545.3939, 1723.2)(1546.3909, 1514.81)(1591.3857, 1533.24) FindByMolecularFeature 14 2-C-Methyl-D-erythritol 4-phosphate -2.7582858 2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=53.72, db=53.72, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ] 2-C-Methyl-D-erythritol 4-phosphate -2.7582858 - 216.0401 2.7582858 53.72 C11434 (215.033, 51614.09)(216.0364, 3784.87)(217.0303, 17279.72)(218.0346, 1302.28)(261.0379, 1390.96) FindByMolecularFeature C5 H13 O7 P 14 2'-Hydroxy-2,4',6'-trimethoxychalcone 2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=95.65, db=95.65, Lipid ID=LMPK12120205, METLIN ID=52009 ] 2'-Hydroxy-2,4',6'-trimethoxychalcone - 314.1151 1.1178571 95.65 (349.0853, 10068.99)(350.0889, 2468.84)(351.0832, 4252.58)(352.0913, 745.59)(353.0988, 442.8)(313.1081, 27520.95)(314.1115, 6432.92)(315.1173, 1275.04)(373.1276, 2011.34) FindByMolecularFeature C18 H18 O5 14 LMPK12120205 2-Naphthalenesulfonic acid 2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=55.46, db=55.46, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ] 120-18-3 2-Naphthalenesulfonic acid - 208.0197 2.4050715 55.46 C16202 (207.0125, 4263.29)(208.0184, 1042.56)(209.0045, 1109.76) FindByMolecularFeature C10 H8 O3 S 14 34:6(16Z,19Z,22Z,25Z,28Z,31Z) 34:6(16Z,19Z,22Z,25Z,28Z,31Z) [ C34 H56 O2, overall=73.17, db=73.17, Lipid ID=LMFA01030842, METLIN ID=74378 ] 34:6(16Z,19Z,22Z,25Z,28Z,31Z) - 556.4477 1.092 73.17 (555.4409, 17182.52)(556.4447, 6660.29) FindByMolecularFeature C34 H56 O2 14 LMFA01030842 3-Deoxyguanosine 3-Deoxyguanosine [ C10 H13 N5 O4, overall=82.42, db=82.42, CAS ID=3608-58-0, METLIN ID=4149 ] 3608-58-0 3-Deoxyguanosine - 267.0968 3.877857 82.42 (302.0663, 1891.01)(266.0894, 22899.38)(267.0927, 3770.79) FindByMolecularFeature C10 H13 N5 O4 14 4-Methylhistamine 4-Methylhistamine [ C6 H11 N3, overall=65.67, db=65.67, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ] 36507-31-0 4-Methylhistamine - 171.0992 5.828572 65.67 C17929 (170.0916, 13936.11)(171.096, 831.3) FindByMolecularFeature C6 H11 N3 14 5,4'-Dihydroxy-7'-methoxy-8-methylflavan 5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=87.54, db=87.54, Lipid ID=LMPK12020271, METLIN ID=47487 ] 5,4'-Dihydroxy-7'-methoxy-8-methylflavan - 286.1206 1.1748571 87.54 (285.1135, 13987.36)(286.1163, 2582.39)(287.1008, 641.54) FindByMolecularFeature C17 H18 O4 14 LMPK12020271 577.9658@1.4274285 577.9658@1.4274285 - 577.9658 1.4274285 (576.9574, 2300.91)(577.9583, 1430.81)(578.9549, 2801.46)(1190.9087, 2346.15)(1191.9124, 827.97)(1192.9084, 1021.99) FindByMolecularFeature 14 6,8-Dihydroxypurine -2.4969285 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=64.03, db=64.03, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine -2.4969285 - 152.0336 2.4969285 64.03 (151.0261, 8962.62)(152.0346, 1377.22)(153.0274, 718.03) FindByMolecularFeature C5 H4 N4 O2 14 HMDB01182 7-Methylxanthine 7-Methylxanthine [ C6 H6 N4 O2, overall=94.03, db=94.03, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine - 166.0537 1.1597143 94.03 C16353 (165.0422, 727574.6)(166.0453, 80970.62)(167.0477, 9154.51)(168.0522, 548.42)(211.0463, 1499.24) FindByMolecularFeature C6 H6 N4 O2 14 HMDB01991 946.0185@2.254357 946.0185@2.254357 - 946.0185 2.254357 (945.012, 1638.14)(946.0084, 1546.56)(947.01, 949.67) FindByMolecularFeature 14 997.8292@5.7090716 997.8292@5.7090716 - 997.8292 5.7090716 (996.8214, 10549.14)(997.8245, 1763.95)(1042.8167, 817.67) FindByMolecularFeature 14 Allopregnanalone sulfate Allopregnanalone sulfate [ C21 H34 O5 S, overall=86.30, db=86.30, CAS ID=29621-81-6, METLIN ID=3563 ] 29621-81-6 Allopregnanalone sulfate - 398.213 0.9220714 86.3 (397.2058, 20692.55)(398.2085, 4272.94)(399.2093, 2714.16)(443.2101, 2322.87)(444.2132, 1242.48) FindByMolecularFeature C21 H34 O5 S 14 C13 H13 N O5 S [ C13 H13 N O5 S, overall=49.52, db=0.00, mfg=99.04 ] C13 H13 N O5 S - 295.0514 1.3363571 49.52 (589.0957, 14964.0)(590.0978, 4702.43)(591.0953, 2393.1)(294.0441, 205891.67)(295.0474, 31212.92)(296.044, 10535.21)(297.0459, 1653.62) FindByMolecularFeature C13 H13 N O5 S 14 C13 H22 O4 [ C13 H22 O4, overall=38.89, db=0.00, mfg=77.78 ] C13 H22 O4 - 242.1514 1.4612857 38.89 (483.295, 1754.59)(484.3, 962.5)(485.3078, 1245.12)(241.1441, 3887.39)(242.1483, 782.53)(301.1648, 1406.09)(287.15, 3260.0) FindByMolecularFeature C13 H22 O4 14 C17 H7 N O4 S2 [ C17 H7 N O4 S2, overall=45.58, db=0.00, mfg=91.15 ] C17 H7 N O4 S2 - 352.9825 1.7057142 45.58 (351.9749, 5939.13)(352.9753, 1250.87)(353.9749, 726.47) FindByMolecularFeature C17 H7 N O4 S2 14 C18 H2 Cl2 N O14 S5 [ C18 H2 Cl2 N O14 S5, overall=29.12, db=0.00, mfg=58.23 ] C18 H2 Cl2 N O14 S5 - 685.7477 5.7727857 29.12 (1370.4713, 612.63)(1371.4862, 598.2)(684.7404, 3934.71)(685.7449, 665.54)(686.7406, 2201.21)(1406.4625, 730.47) FindByMolecularFeature C18 H2 Cl2 N O14 S5 14 C18 H27 Cl3 O13 S [ C18 H27 Cl3 O13 S, overall=49.23, db=0.00, mfg=98.46 ] C18 H27 Cl3 O13 S - 588.0233 1.4303571 49.23 (587.0163, 50274.09)(588.0194, 10346.34)(589.0136, 47786.84)(590.0168, 10923.37)(591.0116, 18183.24)(592.0143, 4241.53)(593.0102, 3334.5)(594.0159, 629.3)(595.0142, 552.59)(633.0183, 1313.6)(634.0231, 1133.14)(635.0342, 1080.52) FindByMolecularFeature C18 H27 Cl3 O13 S 14 C20 H2 N2 O18 S [ C20 H2 N2 O18 S, overall=30.54, db=0.00, mfg=61.08 ] C20 H2 N2 O18 S - 589.904 5.984786 30.54 (588.8967, 5253.78)(589.8985, 793.69) FindByMolecularFeature C20 H2 N2 O18 S 14 C20 H9 N O S [ C20 H9 N O S, overall=36.52, db=0.00, mfg=73.04 ] C20 H9 N O S - 311.0426 1.1906427 36.52 (310.0327, 7304.55)(311.0374, 1605.73) FindByMolecularFeature C20 H9 N O S 14 C21 H3 Cl O18 S5 [ C21 H3 Cl O18 S5, overall=38.76, db=0.00, mfg=77.51 ] C21 H3 Cl O18 S5 - 737.7616 5.769 38.76 (736.7551, 3586.52)(737.7582, 873.03)(738.7535, 1774.2) FindByMolecularFeature C21 H3 Cl O18 S5 14 C28 H9 N O7 [ C28 H9 N O7, overall=44.65, db=0.00, mfg=89.30 ] C28 H9 N O7 - 471.0379 1.5212142 44.65 (470.0307, 8926.12)(471.0333, 3409.57)(472.0359, 1120.75)(516.0342, 786.76) FindByMolecularFeature C28 H9 N O7 14 C3 H6 Cl2 N O [ C3 H6 Cl2 N O, overall=23.48, db=0.00, mfg=46.95 ] C3 H6 Cl2 N O - 141.9831 2.2183573 23.48 (176.9524, 1528.47)(140.9756, 12534.59)(141.9762, 510.71)(142.9726, 11138.16) FindByMolecularFeature C3 H6 Cl2 N O 14 C41 H27 N2 S2 [ C41 H27 N2 S2, overall=42.99, db=0.00, mfg=85.98 ] C41 H27 N2 S2 - 611.1611 1.0106428 42.99 (610.1537, 4110.76)(611.158, 2167.88)(612.1696, 6456.08)(670.1802, 2940.81)(671.1932, 1802.31)(656.1589, 3749.15)(657.16, 1630.04)(658.1632, 887.58) FindByMolecularFeature C41 H27 N2 S2 14 C50 H88 Cl N7 O2 [ C50 H88 Cl N7 O2, overall=23.81, db=0.00, mfg=47.62 ] C50 H88 Cl N7 O2 - 853.6708 5.7722135 23.81 (888.6382, 618.72)(852.6636, 3510.38)(853.668, 961.81)(854.662, 2410.97)(855.6635, 316.85)(856.6597, 703.09) FindByMolecularFeature C50 H88 Cl N7 O2 14 C57 H30 Cl2 N6 [ C57 H30 Cl2 N6, overall=44.00, db=0.00, mfg=88.01 ] C57 H30 Cl2 N6 - 868.1934 1.0162857 44 (867.1861, 4286.78)(868.1874, 3478.59)(869.1828, 4290.83)(870.183, 2570.98)(871.1766, 1617.39) FindByMolecularFeature C57 H30 Cl2 N6 14 C6 H7 N O5 S [ C6 H7 N O5 S, overall=49.06, db=0.00, mfg=98.11 ] C6 H7 N O5 S - 205.0045 0.89371437 49.06 (203.9973, 56933.25)(204.999, 4780.89)(205.9956, 2753.03) FindByMolecularFeature C6 H7 N O5 S 14 C7 H10 Cl2 N2 O3 S4 [ C7 H10 Cl2 N2 O3 S4, overall=45.59, db=0.00, mfg=91.18 ] C7 H10 Cl2 N2 O3 S4 - 367.8944 1.6017143 45.59 (366.8871, 11693.75)(367.8916, 1830.97)(368.8844, 10520.58)(369.8875, 1659.08)(370.8816, 3295.3)(371.8871, 325.18)(426.903, 670.34) FindByMolecularFeature C7 H10 Cl2 N2 O3 S4 14 C7 H8 N O4 S [ C7 H8 N O4 S, overall=49.47, db=0.00, mfg=98.95 ] C7 H8 N O4 S - 202.0176 1.504 49.47 (236.9857, 618.37)(201.0103, 65082.18)(202.0133, 6220.46)(203.009, 3149.98)(439.0067, 790.62) FindByMolecularFeature C7 H8 N O4 S 14 C8 H10 N O4 [ C8 H10 N O4, overall=44.74, db=0.00, mfg=89.47 ] C8 H10 N O4 - 184.0602 2.3818572 44.74 (367.1061, 550.17)(219.0259, 1040.84)(183.0529, 14953.77)(184.0564, 1841.29)(185.0575, 799.05)(243.0806, 2044.29) FindByMolecularFeature C8 H10 N O4 14 C9 H16 N3 O S2 [ C9 H16 N3 O S2, overall=42.39, db=0.00, mfg=84.78 ] C9 H16 N3 O S2 - 246.0741 6.0558577 42.39 (245.0668, 14499.67)(246.0711, 2031.6)(305.088, 5048.45)(306.0914, 851.94)(307.0756, 729.8)(291.0715, 965.47) FindByMolecularFeature C9 H16 N3 O S2 14 C9 H4 N2 O2 S2 [ C9 H4 N2 O2 S2, overall=38.58, db=0.00, mfg=77.16 ] C9 H4 N2 O2 S2 - 235.972 1.2047142 38.58 (234.9647, 31268.17)(235.967, 6157.05)(236.9659, 1536.48)(294.9792, 1609.69) FindByMolecularFeature C9 H4 N2 O2 S2 14 Dihydroxycarteolol M2 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=77.04, db=77.04, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 - 324.1706 2.1001427 77.04 (359.1389, 1210.01)(323.162, 9312.39)(324.1637, 2166.51) FindByMolecularFeature C16 H24 N2 O5 14 Epicatechin 5,7,3'-trimethyl ether -2.3925717 Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=27.03, db=27.03, Lipid ID=LMPK12020147, METLIN ID=47363 ] Epicatechin 5,7,3'-trimethyl ether -2.3925717 - 332.1238 2.3925717 27.03 (331.1164, 17606.19)(332.1203, 2728.82)(333.1143, 6710.69)(334.1171, 700.67)(335.1184, 213.36)(391.1371, 4377.12)(392.1379, 1292.27)(377.1186, 926.97) FindByMolecularFeature C18 H20 O6 14 LMPK12020147 Epigallocatechin Epigallocatechin [ C15 H14 O7, overall=68.09, db=68.09, CAS ID=970-74-1, METLIN ID=44010 ] 970-74-1 Epigallocatechin - 306.0774 1.1076428 68.09 (305.0699, 1039387.56)(306.0733, 141013.72)(307.0703, 58051.8)(308.0731, 8060.45)(309.0771, 1650.81) FindByMolecularFeature C15 H14 O7 14 Gardenoside Gardenoside [ C17 H24 O11, overall=63.36, db=63.36, CAS ID=24512-62-7, KEGG ID=C09779, METLIN ID=67932 ] 24512-62-7 Gardenoside - 225.069 0.9844286 63.36 C09779 (449.1309, 4840.54)(450.1362, 1411.15)(224.062, 3567.75)(225.0609, 1098.54) FindByMolecularFeature C17 H24 O11 14 Glu Arg Glu Glu Arg Glu [ C16 H28 N6 O8, overall=67.19, db=67.19, METLIN ID=19396 ] Glu Arg Glu - 492.2176 1.338 67.19 (491.2104, 15444.24)(492.2139, 6288.57)(493.2222, 1847.37) FindByMolecularFeature C16 H28 N6 O8 14 Inumakilactone A glycoside -1.1206429 Inumakilactone A glycoside [ C24 H30 O13, overall=79.03, db=79.03, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -1.1206429 - 572.1741 1.1206429 79.03 C09114 (571.1669, 14855.51)(572.1705, 5871.73)(573.1695, 2533.94) FindByMolecularFeature C24 H30 O13 14 lithocholic acid sulfate lithocholic acid sulfate [ C24 H40 O6 S, overall=98.17, db=98.17, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate - 456.2541 0.9212144 98.17 (911.502, 6675.72)(912.505, 3793.34)(913.5032, 1878.81)(455.2468, 201316.11)(456.2501, 56233.48)(457.2489, 14598.33)(458.2516, 3347.1) FindByMolecularFeature C24 H40 O6 S 14 HMDB00907 LMST05020015 Mephenesin Mephenesin [ C10 H14 O3, overall=95.18, db=95.18, CAS ID=59-47-2, METLIN ID=43479 ] 59-47-2 Mephenesin - 182.0944 1.5254999 95.18 (363.18, 653.24)(181.0872, 10451.14)(182.0905, 1376.05)(241.1088, 156947.83)(242.1121, 21804.03)(243.1207, 3673.97) FindByMolecularFeature C10 H14 O3 14 p-Cresol sulfate p-Cresol sulfate [ C7 H8 O3 S, overall=27.30, db=27.30, CAS ID=3233-58-7, KEGG ID=C06677, METLIN ID=62391, HMP ID=HMDB11635 ] 3233-58-7 p-Cresol sulfate - 218.0227 2.4169285 27.3 C06677 (217.0159, 5537.92)(218.0263, 4417.98)(219.0206, 4338.88) FindByMolecularFeature C7 H8 O3 S 14 HMDB11635 pedilstatin pedilstatin [ C30 H40 O7, overall=34.78, db=34.78, KEGG ID=C09143, METLIN ID=53688 ] pedilstatin - 512.2796 0.9992142 34.78 C09143 (511.2724, 4976.72)(512.277, 1628.57)(513.2862, 2172.95)(514.2876, 237.92) FindByMolecularFeature C30 H40 O7 14 PG(O-16:0/20:2(11Z,14Z)) -1.3383572 PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=94.48, db=94.48, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) -1.3383572 - 806.5666 1.3383572 94.48 (805.5594, 16769.64)(806.5624, 9173.55)(807.5652, 3018.41)(808.572, 1191.23) FindByMolecularFeature C42 H81 O9 P 14 LMGP04020013 phenylglycol 3-O-sulfate phenylglycol 3-O-sulfate [ C8 H10 O6 S, overall=48.31, db=48.31, CAS ID=101911-70-0, METLIN ID=734 ] 101911-70-0 phenylglycol 3-O-sulfate - 234.0167 2.201857 48.31 (268.9827, 618.73)(233.0105, 3594.79)(234.0093, 1003.86)(235.014, 1916.25)(279.0111, 1221.9) FindByMolecularFeature C8 H10 O6 S 14 Rehmaionoside C Rehmaionoside C [ C19 H32 O8, overall=80.64, db=80.64, KEGG ID=C17452, METLIN ID=71699 ] Rehmaionoside C - 388.2098 1.5079285 80.64 C17452 (387.2025, 7298.99)(388.2042, 1410.14) FindByMolecularFeature C19 H32 O8 14 Tetranor-PGF1alpha Tetranor-PGF1alpha [ C16 H28 O5, overall=84.35, db=84.35, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha - 300.1933 1.2264286 84.35 (335.1631, 799.71)(299.1865, 16801.46)(300.1894, 3293.63)(359.2048, 711.76) FindByMolecularFeature C16 H28 O5 14 LMFA03010213 Thiodiacetic acid sulfoxide -1.1063572 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=99.00, db=99.00, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.1063572 - 165.9939 1.1063572 99 C14873 (330.98, 1986.83)(164.9867, 134727.06)(165.9896, 6923.4)(166.984, 6629.35)(225.0101, 17506.1)(226.0112, 2745.47)(227.0077, 1791.27) FindByMolecularFeature C4 H6 O5 S 14 Thiodiacetic acid sulfoxide -2.7902145 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=98.27, db=98.27, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -2.7902145 - 226.0149 2.7902145 98.27 C14873 (451.0213, 1215.28)(225.0076, 40814.92)(226.0102, 2983.1)(227.0079, 2204.15) FindByMolecularFeature C4 H6 O5 S 14 Triterpenoid Triterpenoid [ C30 H48 O7 S, overall=89.18, db=89.18, METLIN ID=7049, HMP ID=HMDB04309 ] Triterpenoid - 552.3102 0.9507143 89.18 (551.304, 9765.61)(552.3076, 3388.52)(553.3102, 1642.98) FindByMolecularFeature C30 H48 O7 S 14 HMDB04309 1329.0353@2.2724617 1329.0353@2.2724617 - 1329.0353 2.2724617 (1328.0323, 1435.21)(1329.0255, 904.53)(1330.0315, 1077.2)(1331.029, 0.0)(1332.0297, 387.1)(1388.0414, 935.54)(1374.0314, 1294.55)(1375.0276, 1199.93) FindByMolecularFeature 13 1346.0424@2.2858462 1346.0424@2.2858462 - 1346.0424 2.2858462 (1345.035, 1073.3)(1346.0323, 1093.84)(1347.0294, 1001.43)(1405.045, 664.02)(1391.0317, 680.51)(1392.0385, 736.32) FindByMolecularFeature 13 1427.5417@2.2960768 1427.5417@2.2960768 - 1427.5417 2.2960768 (1426.5284, 1607.11)(1427.5347, 1335.68)(1428.5258, 1131.19) FindByMolecularFeature 13 1428.4115@5.692769 1428.4115@5.692769 - 1428.4115 5.692769 (1427.4053, 2403.01)(1428.4141, 1284.96)(1473.4052, 1454.94) FindByMolecularFeature 13 1519.0624@5.6945376 1519.0624@5.6945376 - 1519.0624 5.6945376 (1518.058, 2555.4)(1519.0662, 1038.94)(1564.0514, 1413.91) FindByMolecularFeature 13 1596.7314@5.6930003 1596.7314@5.6930003 - 1596.7314 5.6930003 (1631.705, 1879.77)(1632.71, 1215.66)(1595.7192, 1459.48)(1596.7148, 972.53) FindByMolecularFeature 13 1632.3802@5.6923075 1632.3802@5.6923075 - 1632.3802 5.6923075 (1631.373, 2227.38)(1632.3818, 1059.56)(1677.3655, 1373.83) FindByMolecularFeature 13 1'-Acetoxyeugenol acetate 1'-Acetoxyeugenol acetate [ C14 H16 O5, overall=43.10, db=43.10, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ] 53890-24-7 1'-Acetoxyeugenol acetate - 264.0974 1.5278461 43.1 C10427 (527.187, 652.77)(299.0646, 1828.04)(263.0902, 6514.66)(264.0921, 1484.12)(265.0868, 661.63)(323.1111, 627.17) FindByMolecularFeature C14 H16 O5 13 1-Naphthalenesulfonic acid 1-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=63.74, db=63.74, CAS ID=85-47-2, KEGG ID=C16201, METLIN ID=71143 ] 85-47-2 1-Naphthalenesulfonic acid - 208.0197 1.0553076 63.74 C16201 (207.0124, 6187.15)(208.0197, 1157.27)(209.0098, 1243.0)(451.0049, 930.15) FindByMolecularFeature C10 H8 O3 S 13 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone [ C21 H20 O4, overall=56.47, db=56.47, Lipid ID=LMPK12120233, METLIN ID=52037 ] 2',4'-Dihydroxy-3',6'',6''-trimethylpyrano[2'',3'':6',5']chalcone - 336.1361 1.1096923 56.47 (671.2663, 1348.96)(335.1278, 1557.88)(336.1325, 883.08)(395.1439, 628.04) FindByMolecularFeature C21 H20 O4 13 LMPK12120233 20-hydroxy-PGE2 20-hydroxy-PGE2 [ C20 H32 O6, overall=96.91, db=96.91, Lipid ID=LMFA03010014, METLIN ID=36096 ] 20-hydroxy-PGE2 - 368.2196 1.5738461 96.91 (403.1891, 7513.91)(404.1917, 1953.9)(405.1868, 2547.88)(367.2123, 30657.71)(368.2158, 5718.13)(369.2207, 964.99) FindByMolecularFeature C20 H32 O6 13 LMFA03010014 217.8613@7.642539 217.8613@7.642539 - 217.8613 7.642539 (216.8537, 5231.54)(217.8548, 1773.65)(218.8541, 676.13) FindByMolecularFeature 13 2-Pyridyl hydroxymethane sulfonic acid -1.5127691 2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=98.85, db=98.85, KEGG ID=C11327, METLIN ID=68992 ] 2-Pyridyl hydroxymethane sulfonic acid -1.5127691 - 189.0095 1.5127691 98.85 C11327 (188.0022, 41729.51)(189.0053, 3598.88)(190.0012, 2374.68) FindByMolecularFeature C6 H7 N O4 S 13 3-?-hydroxyandrost-5-en-17-one sulfate 3-?-hydroxyandrost-5-en-17-one sulfate [ C19 H28 O5 S, overall=98.33, db=98.33, CAS ID=, METLIN ID=4095 ] 3-?-hydroxyandrost-5-en-17-one sulfate - 414.1711 0.8996923 98.33 (827.336, 2715.4)(828.3366, 1104.84)(413.1638, 97268.56)(414.1672, 22157.17)(415.1664, 6562.38)(416.1689, 1301.76) FindByMolecularFeature C19 H28 O5 S 13 3b,16a-Dihydroxyandrostenone sulfate 3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=68.56, db=68.56, Lipid ID=LMST05020022, METLIN ID=57974 ] 3b,16a-Dihydroxyandrostenone sulfate - 384.1602 0.9422308 68.56 (383.1531, 10748.52)(384.157, 2945.19)(443.1737, 4672.98)(444.1763, 1073.93)(429.1574, 756.13) FindByMolecularFeature C19 H28 O6 S 13 LMST05020022 4-Hydroxy-2-quinolone -1.879154 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=99.88, db=99.88, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -1.879154 - 161.0477 1.879154 99.88 C16716 (321.0836, 1222.21)(160.0405, 58148.32)(161.0445, 6611.04)(206.0459, 154340.64)(207.0493, 17591.38)(208.0518, 2261.78) FindByMolecularFeature C9 H7 N O2 13 5-(3-Buten-1-ynyl)-2,2'-bithiophene 5-(3-Buten-1-ynyl)-2,2'-bithiophene [ C12 H8 S2, overall=69.89, db=69.89, CAS ID=1134-61-8, KEGG ID=C08397, METLIN ID=66940 ] 1134-61-8 5-(3-Buten-1-ynyl)-2,2'-bithiophene - 262.0121 2.2013078 69.89 C08397 (261.0048, 9134.25)(262.0069, 3486.67)(263.0027, 6273.85)(264.0039, 571.96) FindByMolecularFeature C12 H8 S2 13 5-Fluoromuconolactone 5-Fluoromuconolactone [ C6 H5 F O4, overall=56.09, db=56.09, KEGG ID=C16477, METLIN ID=71218 ] 5-Fluoromuconolactone - 160.016 2.0456922 56.09 C16477 (159.0087, 5853.1)(219.0291, 929.04)(205.0146, 10175.43)(206.0198, 790.66)(207.0135, 1339.03) FindByMolecularFeature C6 H5 F O4 13 5-O-Methylvisamminol 5-O-Methylvisamminol [ C16 H18 O5, overall=74.59, db=74.59, Lipid ID=LMPK13110002, KEGG ID=C09016, METLIN ID=41036 ] 5-O-Methylvisamminol - 290.1151 1.2524617 74.59 C09016 (579.2254, 812.65)(325.0878, 837.35)(289.1079, 4091.1)(290.1098, 961.92)(349.13, 1102.46)(615.1981, 978.28) FindByMolecularFeature C16 H18 O5 13 LMPK13110002 646.1375@1.0756923 646.1375@1.0756923 - 646.1375 1.0756923 (645.1292, 1717.87)(646.1289, 1295.96)(647.1251, 1814.56)(648.1285, 785.16) FindByMolecularFeature 13 7-Sulfocholic acid -1.8697693 7-Sulfocholic acid [ C24 H40 O8 S, overall=98.90, db=98.90, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -1.8697693 - 488.2441 1.8697693 98.9 (487.237, 9593.66)(488.2402, 2596.05)(489.2386, 897.69) FindByMolecularFeature C24 H40 O8 S 13 HMDB02421 LMST04010444 80.9645@3.090154 80.9645@3.090154 - 80.9645 3.090154 (79.9574, 20943.84)(80.9651, 1611.36) FindByMolecularFeature 13 9,10-epoxy-13-hydroxy-11-octadecenoic acid 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=74.37, db=74.37, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid - 312.2284 1.1334615 74.37 C14834 (347.1996, 1048.93)(311.221, 8019.4)(312.2265, 1671.24)(371.2432, 673.94) FindByMolecularFeature C18 H32 O4 13 Acetylshikonin -1.1595384 Acetylshikonin [ C18 H18 O6, overall=81.26, db=81.26, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin -1.1595384 - 330.1104 1.1595384 81.26 C17413 (365.0807, 1880.5)(329.1031, 13196.67)(330.1051, 2874.39)(375.108, 3711.24)(376.1106, 1009.88) FindByMolecularFeature C18 H18 O6 13 Acetylshikonin -1.3303845 Acetylshikonin [ C18 H18 O6, overall=99.13, db=99.13, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin -1.3303845 - 330.1102 1.3303845 99.13 C17413 (659.2152, 1308.94)(365.0791, 2090.06)(329.103, 40707.86)(330.1061, 7593.33)(331.1096, 762.9)(389.1246, 4960.9)(390.1281, 928.17)(391.1327, 583.0) FindByMolecularFeature C18 H18 O6 13 Asn-Trp-OH Asn-Trp-OH [ C20 H18 N4 O7, overall=58.69, db=58.69, METLIN ID=65027 ] Asn-Trp-OH - 426.1161 0.9773076 58.69 (425.1088, 3279.11)(426.1147, 1793.39)(427.1104, 766.5)(471.1152, 879.74) FindByMolecularFeature C20 H18 N4 O7 13 Auricularine Auricularine [ C33 H42 N4, overall=71.86, db=71.86, CAS ID=73706-32-8, KEGG ID=C09043, METLIN ID=67378 ] 73706-32-8 Auricularine - 494.3423 0.8333077 71.86 C09043 (493.3351, 11148.81)(494.3383, 4047.5)(495.344, 2157.25) FindByMolecularFeature C33 H42 N4 13 Boc-Asn Boc-Asn [ C9 H16 N2 O5, overall=84.64, db=84.64, CAS ID=7536-55-2, KEGG ID=C01410, METLIN ID=65591 ] 7536-55-2 Boc-Asn - 232.1058 6.204539 84.64 C01410 (267.0759, 1439.9)(231.0985, 10754.08)(232.1021, 1408.91) FindByMolecularFeature C9 H16 N2 O5 13 C10 H19 Cl N16 [ C10 H19 Cl N16, overall=43.89, db=0.00, mfg=87.78 ] C10 H19 Cl N16 - 398.1653 2.432077 43.89 (397.1578, 5155.09)(398.1591, 744.59)(399.1557, 1708.66) FindByMolecularFeature C10 H19 Cl N16 13 C10 H3 N4 O8 S [ C10 H3 N4 O8 S, overall=44.97, db=0.00, mfg=89.95 ] C10 H3 N4 O8 S - 338.9669 1.9816922 44.97 (337.9596, 18627.04)(338.9614, 3467.09)(339.962, 1249.37) FindByMolecularFeature C10 H3 N4 O8 S 13 C15 H40 N9 O4 S [ C15 H40 N9 O4 S, overall=35.24, db=0.00, mfg=70.48 ] C15 H40 N9 O4 S - 442.2926 1.4213074 35.24 (477.2559, 676.11)(441.2852, 4530.57)(442.2887, 652.75) FindByMolecularFeature C15 H40 N9 O4 S 13 C16 H36 N2 O2 S3 [ C16 H36 N2 O2 S3, overall=23.81, db=0.00, mfg=47.61 ] C16 H36 N2 O2 S3 - 384.1952 1.0719231 23.81 (383.1891, 3325.21)(384.1879, 1522.27)(443.2077, 1022.88)(429.194, 1122.32)(430.1955, 656.08) FindByMolecularFeature C16 H36 N2 O2 S3 13 C22 H5 Cl N3 O19 [ C22 H5 Cl N3 O19, overall=40.48, db=0.00, mfg=80.96 ] C22 H5 Cl N3 O19 - 649.9212 1.0967692 40.48 (648.9139, 5001.41)(649.919, 793.29)(650.911, 1597.11) FindByMolecularFeature C22 H5 Cl N3 O19 13 C22 H8 Cl2 N7 [ C22 H8 Cl2 N7, overall=39.50, db=0.00, mfg=78.99 ] C22 H8 Cl2 N7 - 440.0208 1.4274615 39.5 (474.9906, 8895.24)(475.9922, 3803.5)(476.9875, 10692.98)(477.9899, 2857.39)(478.9846, 5541.11)(439.0123, 5012.88)(440.0148, 1757.67)(485.0193, 6511.02) FindByMolecularFeature C22 H8 Cl2 N7 13 C23 H32 N4 O4 S [ C23 H32 N4 O4 S, overall=44.93, db=0.00, mfg=89.87 ] C23 H32 N4 O4 S - 460.2143 1.1213078 44.93 (459.2078, 8627.86)(460.207, 2395.99)(461.2108, 858.75) FindByMolecularFeature C23 H32 N4 O4 S 13 C25 H17 N2 O S [ C25 H17 N2 O S, overall=34.63, db=0.00, mfg=69.26 ] C25 H17 N2 O S - 393.106 1.5128461 34.63 (392.0987, 6281.76)(393.1019, 2144.13) FindByMolecularFeature C25 H17 N2 O S 13 C26 H13 Cl3 N5 [ C26 H13 Cl3 N5, overall=41.61, db=0.00, mfg=83.21 ] C26 H13 Cl3 N5 - 500.0255 1.4264616 41.61 (534.9971, 906.6)(499.0172, 8168.85)(500.0233, 2219.93)(501.0138, 9084.07)(502.0142, 3364.66)(503.0131, 3242.84) FindByMolecularFeature C26 H13 Cl3 N5 13 C30 H18 Cl N8 O25 S [ C30 H18 Cl N8 O25 S, overall=40.28, db=0.00, mfg=80.56 ] C30 H18 Cl N8 O25 S - 956.9793 2.1696925 40.28 (955.9724, 10682.13)(956.9754, 1995.21)(957.9707, 3722.99)(958.9738, 738.29) FindByMolecularFeature C30 H18 Cl N8 O25 S 13 C31 H12 N2 [ C31 H12 N2, overall=35.81, db=0.00, mfg=71.62 ] C31 H12 N2 - 412.101 0.9978462 35.81 (411.0937, 3766.13)(412.0963, 1610.25)(413.0837, 628.25)(471.1145, 855.29) FindByMolecularFeature C31 H12 N2 13 C31 H5 N5 O12 S4 [ C31 H5 N5 O12 S4, overall=23.81, db=0.00, mfg=47.62 ] C31 H5 N5 O12 S4 - 766.8788 5.693308 23.81 (765.8745, 1809.1)(1568.7252, 1824.96) FindByMolecularFeature C31 H5 N5 O12 S4 13 C32 H70 N8 O5 S5 [ C32 H70 N8 O5 S5, overall=41.79, db=0.00, mfg=83.58 ] C32 H70 N8 O5 S5 - 806.4061 1.1205386 41.79 (805.3992, 2539.45)(806.404, 1054.51)(807.398, 861.85) FindByMolecularFeature C32 H70 N8 O5 S5 13 C34 H27 N8 [ C34 H27 N8, overall=43.25, db=0.00, mfg=86.50 ] C34 H27 N8 - 547.236 1.3384615 43.25 (546.2291, 6847.14)(547.2307, 3401.59)(548.2323, 994.93) FindByMolecularFeature C34 H27 N8 13 C42 H70 O10 S2 [ C42 H70 O10 S2, overall=44.72, db=0.00, mfg=89.44 ] C42 H70 O10 S2 - 798.4407 1.1146153 44.72 (797.4332, 4550.05)(798.4367, 2086.59)(799.435, 1226.2) FindByMolecularFeature C42 H70 O10 S2 13 C47 H29 Cl N5 S [ C47 H29 Cl N5 S, overall=34.81, db=0.00, mfg=69.62 ] C47 H29 Cl N5 S - 730.1845 1.0277692 34.81 (729.1772, 5239.32)(730.1774, 3535.92)(731.1769, 3289.14) FindByMolecularFeature C47 H29 Cl N5 S 13 C5 H5 N3 S3 [ C5 H5 N3 S3, overall=37.16, db=0.00, mfg=74.32 ] C5 H5 N3 S3 - 202.9648 1.1106921 37.16 (201.9575, 6187.71)(202.9579, 1098.69)(203.9496, 757.74) FindByMolecularFeature C5 H5 N3 S3 13 C5 H8 O6 S [ C5 H8 O6 S, overall=49.24, db=0.00, mfg=98.47 ] C5 H8 O6 S - 196.0044 0.97976935 49.24 (391.0004, 4768.79)(194.9973, 231436.06)(196.0003, 15583.59)(196.9956, 11045.32)(197.9999, 1186.37)(241.0061, 798.88) FindByMolecularFeature C5 H8 O6 S 13 C8 H3 N2 O2 [ C8 H3 N2 O2, overall=23.79, db=0.00, mfg=47.59 ] C8 H3 N2 O2 - 159.0195 2.0595384 23.79 (158.0121, 3950.06)(218.031, 2019.34)(204.0179, 6253.1) FindByMolecularFeature C8 H3 N2 O2 13 Deidaclin Deidaclin [ C12 H17 N O6, overall=60.66, db=60.66, CAS ID=88824-26-4, KEGG ID=C08329, METLIN ID=66908 ] 88824-26-4 Deidaclin - 271.106 2.2546923 60.66 C08329 (306.075, 3994.77)(270.0984, 8182.54)(271.095, 1748.9) FindByMolecularFeature C12 H17 N O6 13 Dibutyl succinate -1.5624617 Dibutyl succinate [ C12 H22 O4, overall=80.97, db=80.97, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate -1.5624617 - 230.1519 1.5624617 80.97 C19143 (459.2947, 956.76)(229.1446, 10875.02)(230.1482, 1968.64) FindByMolecularFeature C12 H22 O4 13 Hydroxytinidazole glucuronide Hydroxytinidazole glucuronide [ C14 H21 N3 O11 S, overall=67.91, db=67.91, CAS ID=, METLIN ID=2859 ] Hydroxytinidazole glucuronide - 499.1093 1.1123077 67.91 (498.102, 4502.25)(499.1046, 1673.6)(500.1045, 1296.59) FindByMolecularFeature C14 H21 N3 O11 S 13 L-alpha-glutamyl-L-hydroxyproline L-alpha-glutamyl-L-hydroxyproline [ C10 H16 N2 O6, overall=75.84, db=75.84, METLIN ID=62010, HMP ID=HMDB11161 ] L-alpha-glutamyl-L-hydroxyproline - 260.1016 1.1822308 75.84 (295.0642, 885.61)(259.0923, 5744.66)(260.0951, 912.77) FindByMolecularFeature C10 H16 N2 O6 13 HMDB11161 Liquiritigenin Liquiritigenin [ C15 H12 O4, overall=98.34, db=98.34, Lipid ID=LMPK12140061, KEGG ID=C09762, METLIN ID=52551 ] Liquiritigenin - 256.0736 1.1021539 98.34 C09762 (571.1674, 2847.65)(557.1514, 7687.54)(558.1539, 3605.32)(559.1531, 1887.15)(560.1554, 475.63)(255.0663, 49210.63)(256.0692, 8082.4)(257.0729, 1948.23)(301.0702, 2142.95) FindByMolecularFeature C15 H12 O4 13 LMPK12140061 Maleic hydrazide Maleic hydrazide [ C4 H4 N2 O2, overall=96.53, db=96.53, CAS ID=123-33-1, KEGG ID=C18474, METLIN ID=72280 ] 123-33-1 Maleic hydrazide - 112.0273 1.4623845 96.53 C18474 (111.02, 18102.74)(112.0228, 1066.53)(113.0253, 601.65) FindByMolecularFeature C4 H4 N2 O2 13 m-Trifluoromethylhippuric acid m-Trifluoromethylhippuric acid [ C10 H8 F3 N O3, overall=72.24, db=72.24, CAS ID=17794-48-8, METLIN ID=2682 ] 17794-48-8 m-Trifluoromethylhippuric acid - 307.0651 1.6921538 72.24 (306.0579, 13429.82)(307.0719, 2402.64) FindByMolecularFeature C10 H8 F3 N O3 13 Myclozolin Myclozolin [ C12 H11 Cl2 N O4, overall=54.89, db=54.89, CAS ID=54864-61-8, KEGG ID=C18921, METLIN ID=72682 ] 54864-61-8 Myclozolin - 303.0047 6.2381535 54.89 C18921 (301.9974, 71450.44)(302.9992, 13887.46)(303.9995, 3908.72) FindByMolecularFeature C12 H11 Cl2 N O4 13 Orotidine Orotidine [ C10 H12 N2 O8, overall=79.82, db=79.82, CAS ID=314-50-1, KEGG ID=C01103, METLIN ID=5754, HMP ID=HMDB00788 ] 314-50-1 Orotidine - 288.0568 6.238076 79.82 C01103 (287.0495, 30070.65)(288.053, 3000.37)(289.0548, 788.03) FindByMolecularFeature C10 H12 N2 O8 13 HMDB00788 Thiodiacetic acid sulfoxide -2.3166153 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=57.32, db=57.32, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -2.3166153 - 165.9918 2.3166153 57.32 C14873 (164.985, 4764.91)(165.9863, 1053.25)(166.9835, 1297.11)(366.9536, 683.86) FindByMolecularFeature C4 H6 O5 S 13 Tricyclodehydroisohumulone Tricyclodehydroisohumulone [ C21 H28 O5, overall=68.60, db=68.60, CAS ID=56143-68-1, KEGG ID=C10723, METLIN ID=68527 ] 56143-68-1 Tricyclodehydroisohumulone - 360.1967 1.3200771 68.6 C10723 (359.1894, 21964.93)(360.1931, 4783.58)(361.1888, 1843.49)(419.208, 679.25) FindByMolecularFeature C21 H28 O5 13 Trp Tyr Phe Trp Tyr Phe [ C29 H30 N4 O5, overall=83.11, db=83.11, METLIN ID=17034 ] Trp Tyr Phe - 574.2434 1.3397692 83.11 (573.2362, 10684.89)(574.2385, 4028.36)(575.239, 1868.3) FindByMolecularFeature C29 H30 N4 O5 13 W123 -1.4343846 W123 [ C17 H26 N2 O3, overall=96.76, db=96.76, METLIN ID=64710 ] W123 -1.4343846 - 306.1941 1.4343846 96.76 (341.1631, 3678.3)(342.1659, 831.53)(343.1573, 1318.35)(305.1867, 32552.63)(306.1901, 5711.06)(307.1929, 1493.99)(351.1931, 4043.26)(352.195, 1020.71)(353.1992, 407.44) FindByMolecularFeature C17 H26 N2 O3 13 Zindoxifene Zindoxifene [ C21 H21 N O4, overall=54.59, db=54.59, CAS ID=86111-26-4, KEGG ID=C14745, METLIN ID=70301 ] 86111-26-4 Zindoxifene - 411.169 0.91738456 54.59 C14745 (410.1618, 3124.47)(411.1687, 1450.55)(412.1608, 812.8) FindByMolecularFeature C21 H21 N O4 13 Zingerone Zingerone [ C11 H14 O3, overall=51.88, db=51.88, CAS ID=122-48-5, KEGG ID=C17497, METLIN ID=71737 ] 122-48-5 Zingerone - 194.0946 1.1152307 51.88 C17497 (387.184, 3073.64)(388.1881, 783.03)(447.2049, 1654.27)(193.0873, 4892.28)(194.0866, 1347.03) FindByMolecularFeature C11 H14 O3 13 1,2-Epoxy-3,4-butanediol 4-methanesulfonate 1,2-Epoxy-3,4-butanediol 4-methanesulfonate [ C5 H10 O5 S, overall=99.01, db=99.01, CAS ID=30031-63-1, METLIN ID=749 ] 30031-63-1 1,2-Epoxy-3,4-butanediol 4-methanesulfonate - 228.0306 1.66725 99.01 (227.0232, 30928.89)(228.0268, 2478.42)(229.0213, 1587.81) FindByMolecularFeature C5 H10 O5 S 12 1,3,7-Trimethyluric acid 1,3,7-Trimethyluric acid [ C8 H10 N4 O3, overall=98.59, db=98.59, CAS ID=5415-44-1, KEGG ID=C16361, METLIN ID=58099, HMP ID=HMDB02123 ] 5415-44-1 1,3,7-Trimethyluric acid - 210.0755 1.71425 98.59 C16361 (209.0684, 88665.73)(210.0711, 9236.02)(211.0771, 1277.37) FindByMolecularFeature C8 H10 N4 O3 12 HMDB02123 1005.6209@5.7705836 1005.6209@5.7705836 - 1005.6209 5.7705836 (1040.5985, 710.5)(1004.6109, 1608.36)(1005.6165, 776.46)(1006.613, 1158.32)(1007.6358, 334.43) FindByMolecularFeature 12 1043.2505@1.0094167 1043.2505@1.0094167 - 1043.2505 1.0094167 (1042.2411, 3508.6)(1043.2418, 2817.87)(1044.2404, 3365.81)(1045.2386, 1740.05)(1046.2297, 1580.9) FindByMolecularFeature 12 1072.8248@5.6774173 1072.8248@5.6774173 - 1072.8248 5.6774173 (1071.8177, 2835.66)(1072.8096, 1560.22) FindByMolecularFeature 12 1147.8215@5.6850834 1147.8215@5.6850834 - 1147.8215 5.6850834 (1182.7933, 1816.08)(1183.7914, 1048.08)(1146.8127, 1655.81) FindByMolecularFeature 12 1179.125@5.6901665 1179.125@5.6901665 - 1179.125 5.6901665 (1178.1226, 2318.44)(1179.1262, 1193.74)(1224.1158, 1460.78) FindByMolecularFeature 12 11S-hydroxy-hexadecanoic acid 11S-hydroxy-hexadecanoic acid [ C16 H32 O3, overall=86.34, db=86.34, METLIN ID=35622 ] 11S-hydroxy-hexadecanoic acid - 272.2353 1.1280001 86.34 (271.2277, 24931.75)(272.2311, 4497.38) FindByMolecularFeature C16 H32 O3 12 1301.7894@5.6944165 1301.7894@5.6944165 - 1301.7894 5.6944165 (1336.7588, 5868.58)(1337.7623, 1235.08)(1338.7585, 986.13)(1300.7781, 1319.09) FindByMolecularFeature 12 1351.7837@5.6929164 1351.7837@5.6929164 - 1351.7837 5.6929164 (1386.7543, 2578.46)(1387.7524, 1362.21)(1350.773, 950.33)(1351.7617, 826.82) FindByMolecularFeature 12 1401.0374@2.3385832 1401.0374@2.3385832 - 1401.0374 2.3385832 (1400.034, 1080.24)(1401.0315, 1287.14)(1402.0289, 1179.84)(1403.0343, 421.18) FindByMolecularFeature 12 1415.2811@2.287 1415.2811@2.287 - 1415.2811 2.287 (1414.2806, 1360.03)(1415.2585, 1157.47)(1416.2506, 916.87) FindByMolecularFeature 12 1424.0463@2.2321668 1424.0463@2.2321668 - 1424.0463 2.2321668 (1423.0413, 910.5)(1424.0374, 1079.01)(1425.0374, 1812.56)(1426.0319, 1433.75) FindByMolecularFeature 12 1587.0504@5.691667 1587.0504@5.691667 - 1587.0504 5.691667 (1586.0428, 2283.66)(1587.0494, 1189.35)(1632.0415, 1213.54) FindByMolecularFeature 12 1-Naphthalenesulfonic acid -2.0916667 1-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=66.49, db=66.49, CAS ID=85-47-2, KEGG ID=C16201, METLIN ID=71143 ] 85-47-2 1-Naphthalenesulfonic acid -2.0916667 - 208.0197 2.0916667 66.49 C16201 (207.0124, 4451.38)(208.0173, 540.01)(209.01, 1317.71)(253.0164, 2867.31) FindByMolecularFeature C10 H8 O3 S 12 2,3-dinor Thromboxane B1 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=84.56, db=84.56, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 - 344.2199 1.4109167 84.56 (343.2125, 164038.98)(344.2155, 32792.79) FindByMolecularFeature C18 H32 O6 12 2,4-DP -2.916167 2,4-DP [ C9 H8 Cl2 O3, overall=48.14, db=48.14, CAS ID=120-36-5, KEGG ID=C11020, METLIN ID=68777 ] 120-36-5 2,4-DP -2.916167 - 279.9888 2.916167 48.14 C11020 (278.9812, 23468.96)(279.9827, 4168.87)(280.9817, 1565.39) FindByMolecularFeature C9 H8 Cl2 O3 12 2',5'-Dichloro-2-biphenylol -1.1074167 2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=46.31, db=46.31, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ] 53905-30-9 2',5'-Dichloro-2-biphenylol -1.1074167 - 237.9971 1.1074167 46.31 C14736 (236.9885, 6536.14)(282.9949, 3297.14)(283.9959, 1229.6)(284.9813, 855.24) FindByMolecularFeature C12 H8 Cl2 O 12 220.8533@2.116917 220.8533@2.116917 - 220.8533 2.116917 (255.8223, 13275.28)(256.8264, 732.93)(257.8195, 11410.23)(258.8199, 892.79)(259.817, 4177.14)(219.846, 4678.06)(220.8493, 1058.88)(221.848, 4191.14)(222.8512, 407.86)(223.8489, 1156.43)(265.851, 3306.31) FindByMolecularFeature 12 4,5-seco-Dopa 4,5-seco-Dopa [ C9 H11 N O6, overall=78.48, db=78.48, CAS ID=, KEGG ID=C17758, METLIN ID=64472 ] 4,5-seco-Dopa - 229.0591 0.7660834 78.48 C17758 (228.0517, 7944.85)(229.057, 992.17)(274.0577, 4825.65)(275.0609, 975.95) FindByMolecularFeature C9 H11 N O6 12 436.2825@1.245 436.2825@1.245 - 436.2825 1.245 (435.2786, 10053.8)(436.2796, 2352.16)(437.2903, 12017.16)(438.2939, 3654.28)(439.2842, 1217.64) FindByMolecularFeature 12 4-Hydroxyethinylestradiol -1.1120001 4-Hydroxyethinylestradiol [ C20 H24 O3, overall=58.88, db=58.88, CAS ID=50394-90-6, METLIN ID=1159 ] 50394-90-6 4-Hydroxyethinylestradiol -1.1120001 - 312.1758 1.1120001 58.88 (347.1461, 588.3)(311.1685, 49854.99)(312.1716, 9614.59)(313.1714, 5156.77)(314.1738, 1396.15) FindByMolecularFeature C20 H24 O3 12 4-Methylumbelliferyl sulfate 4-Methylumbelliferyl sulfate [ C10 H8 O6 S, overall=90.38, db=90.38, CAS ID=25892-63-1, KEGG ID=C11585, METLIN ID=4083 ] 25892-63-1 4-Methylumbelliferyl sulfate - 302.0106 3.0904167 90.38 C11585 (301.0031, 21036.03)(302.0056, 2022.96)(303.0016, 2161.61) FindByMolecularFeature C10 H8 O6 S 12 506.0577@1.1045833 506.0577@1.1045833 - 506.0577 1.1045833 (505.0495, 3259.32)(506.0514, 1474.0)(507.032, 6738.81)(508.0322, 2113.54)(509.0242, 2938.16) FindByMolecularFeature 12 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=78.48, db=78.48, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid - 142.063 1.4248333 78.48 (283.1187, 6099.98)(284.1218, 1293.2)(141.0556, 2650.91)(201.0734, 705.57) FindByMolecularFeature C7 H10 O3 12 LMFA01050262 6-hydroxy caproic acid 6-hydroxy caproic acid [ C6 H12 O3, overall=87.42, db=87.42, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ] 6-hydroxy caproic acid - 132.0787 1.3890834 87.42 C06103 (323.1699, 817.05)(131.0714, 40574.07)(132.0749, 3110.47) FindByMolecularFeature C6 H12 O3 12 LMFA01050015 71.9534@2.1950834 71.9534@2.1950834 - 71.9534 2.1950834 (106.9233, 1132.45)(70.9462, 6366.03)(71.9535, 713.62) FindByMolecularFeature 12 905.6834@5.7690005 905.6834@5.7690005 - 905.6834 5.7690005 (904.6761, 2167.52)(905.6745, 853.12)(906.6764, 1485.37) FindByMolecularFeature 12 944.5203@2.2829165 944.5203@2.2829165 - 944.5203 2.2829165 (943.5125, 2057.42)(944.5119, 1514.64)(945.5104, 1670.42) FindByMolecularFeature 12 9-hydroxy-hexadecan-1,16-dioic acid 9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=99.68, db=99.68, Lipid ID=LMFA01170057, METLIN ID=74927 ] 9-hydroxy-hexadecan-1,16-dioic acid - 302.2092 1.2950834 99.68 (301.2018, 65161.59)(302.2054, 11203.03)(303.2081, 1519.84) FindByMolecularFeature C16 H30 O5 12 LMFA01170057 Angolensic Acid, Methyl Ester -1.1289166 Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=62.36, db=62.36, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester -1.1289166 - 470.2332 1.1289166 62.36 (469.2264, 54979.15)(470.2295, 15950.73)(515.2327, 1376.32) FindByMolecularFeature C27 H34 O7 12 Azafenidin Azafenidin [ C15 H13 Cl2 N3 O2, overall=61.70, db=61.70, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ] 68049-83-2 Azafenidin - 383.0429 1.526 61.7 C10895 (382.0356, 7463.69)(383.0383, 2023.46)(384.0389, 743.7) FindByMolecularFeature C15 H13 Cl2 N3 O2 12 bayogenin 3-O-cellobioside bayogenin 3-O-cellobioside [ C42 H68 O15, overall=76.73, db=76.73, KEGG ID=C08932, METLIN ID=53777 ] bayogenin 3-O-cellobioside - 812.4557 1.0991668 76.73 C08932 (811.4484, 2522.53)(812.4514, 1169.47)(813.4521, 743.62) FindByMolecularFeature C42 H68 O15 12 Benzal chloride Benzal chloride [ C7 H6 Cl2, overall=63.26, db=63.26, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ] 98-87-3 Benzal chloride - 159.9857 7.222917 63.26 C19165 (158.9784, 8433.05)(159.9801, 2191.11)(160.9761, 851.16) FindByMolecularFeature C7 H6 Cl2 12 C10 H Cl N3 O3 S [ C10 H Cl N3 O3 S, overall=38.42, db=0.00, mfg=76.85 ] C10 H Cl N3 O3 S - 277.9431 7.2167497 38.42 (276.9361, 3783.32)(277.9377, 1155.06)(278.9348, 1704.27)(336.9563, 1852.62)(322.9411, 7400.78)(323.942, 1865.61)(324.9399, 2742.87) FindByMolecularFeature C10 H Cl N3 O3 S 12 C15 H24 O6 [ C15 H24 O6, overall=47.12, db=0.00, mfg=94.23 ] C15 H24 O6 - 300.1574 1.3555833 47.12 (335.1268, 5600.86)(336.1299, 1329.48)(337.1247, 2069.31)(299.15, 35428.79)(300.1528, 6682.44)(301.1555, 2363.81) FindByMolecularFeature C15 H24 O6 12 C21 H4 Cl3 N8 O4 [ C21 H4 Cl3 N8 O4, overall=46.17, db=0.00, mfg=92.34 ] C21 H4 Cl3 N8 O4 - 536.9423 1.4273334 46.17 (535.9348, 50843.37)(536.9372, 13620.91)(537.9324, 48019.2)(538.9362, 16810.71)(539.931, 18318.79)(595.9538, 1181.57)(581.942, 2549.54)(582.9453, 1706.73)(583.9421, 1582.49) FindByMolecularFeature C21 H4 Cl3 N8 O4 12 C21 H40 Cl N O3 S4 [ C21 H40 Cl N O3 S4, overall=46.37, db=0.00, mfg=92.74 ] C21 H40 Cl N O3 S4 - 517.1572 1.3381667 46.37 (552.1269, 7103.66)(553.1304, 2424.78)(554.1245, 6827.48)(555.1281, 2226.47)(556.1227, 2292.67)(516.1507, 3824.06)(517.1552, 1662.83)(518.1495, 2682.84) FindByMolecularFeature C21 H40 Cl N O3 S4 12 C22 H8 N9 O2 [ C22 H8 N9 O2, overall=36.44, db=0.00, mfg=72.88 ] C22 H8 N9 O2 - 430.0797 1.1986667 36.44 (429.0728, 2734.14)(430.0753, 988.05) FindByMolecularFeature C22 H8 N9 O2 12 C33 H12 N10 O27 [ C33 H12 N10 O27, overall=27.12, db=0.00, mfg=54.23 ] C33 H12 N10 O27 - 979.9847 0.77008325 27.12 (978.9771, 7713.66)(979.983, 1699.3) FindByMolecularFeature C33 H12 N10 O27 12 C35 H35 N S2 [ C35 H35 N S2, overall=40.16, db=0.00, mfg=80.32 ] C35 H35 N S2 - 533.2198 1.2619168 40.16 (532.2127, 5815.04)(533.2179, 2550.98)(534.2161, 1604.28)(592.2335, 803.62)(578.218, 1453.87)(579.2193, 862.15) FindByMolecularFeature C35 H35 N S2 12 C36 H40 N4 O S4 [ C36 H40 N4 O S4, overall=33.55, db=0.00, mfg=67.11 ] C36 H40 N4 O S4 - 672.2107 1.0974166 33.55 (671.2036, 3172.98)(672.1997, 1969.83)(673.2003, 1232.95) FindByMolecularFeature C36 H40 N4 O S4 12 C4 H2 S3 [ C4 H2 S3, overall=32.92, db=0.00, mfg=65.83 ] C4 H2 S3 - 145.9309 1.4270834 32.92 (144.9235, 15231.41)(145.9239, 1539.95)(146.9266, 841.53) FindByMolecularFeature C4 H2 S3 12 C40 H27 N5 O S2 [ C40 H27 N5 O S2, overall=40.68, db=0.00, mfg=81.36 ] C40 H27 N5 O S2 - 657.1671 1.0288334 40.68 (656.1587, 5593.71)(657.159, 3091.94)(658.1594, 1668.32) FindByMolecularFeature C40 H27 N5 O S2 12 C47 H95 Cl2 N6 O11 [ C47 H95 Cl2 N6 O11, overall=33.69, db=0.00, mfg=67.39 ] C47 H95 Cl2 N6 O11 - 989.6468 5.7686667 33.69 (988.6384, 1258.21)(989.63, 676.13)(990.6377, 1069.55)(991.6434, 319.53) FindByMolecularFeature C47 H95 Cl2 N6 O11 12 C51 H74 N4 O4 S [ C51 H74 N4 O4 S, overall=46.55, db=0.00, mfg=93.10 ] C51 H74 N4 O4 S - 838.5433 1.1109166 46.55 (837.536, 8019.25)(838.539, 4036.44)(839.5402, 1719.55) FindByMolecularFeature C51 H74 N4 O4 S 12 C6 H4 Cl O S3 -2.44075 [ C6 H4 Cl O S3, overall=43.32, db=0.00, mfg=86.65 ] C6 H4 Cl O S3 -2.44075 - 222.9105 2.44075 43.32 (221.9035, 6487.59)(222.9048, 689.3)(223.9004, 2428.87)(224.8994, 251.23) FindByMolecularFeature C6 H4 Cl O S3 12 C9 H2 O7 S3 [ C9 H2 O7 S3, overall=32.08, db=0.00, mfg=64.16 ] C9 H2 O7 S3 - 317.8973 7.6437507 32.08 (316.8906, 9716.69)(317.8908, 2543.47)(318.8883, 846.76) FindByMolecularFeature C9 H2 O7 S3 12 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=68.06, db=68.06, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ] 162794-84-5 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832 - 206.0602 2.9145832 68.06 C14092 (411.1116, 2903.19)(412.1072, 659.66)(241.0293, 6402.55)(242.0384, 1271.08)(243.0271, 2688.44)(205.0529, 7510.28)(206.0558, 850.43) FindByMolecularFeature C11 H10 O4 12 Cortancyl Cortancyl [ C23 H28 O6, overall=59.29, db=59.29, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ] 125-10-0 Cortancyl - 400.1919 0.95416665 59.29 C14668 (399.1846, 6148.3)(400.1872, 1389.88)(401.1857, 849.66)(459.204, 844.23)(445.1916, 554.79) FindByMolecularFeature C23 H28 O6 12 D-Biotin D-Biotin [ C10 H16 N2 O3 S, overall=69.28, db=69.28, CAS ID=58-85-5, KEGG ID=C00120, METLIN ID=243, HMP ID=HMDB00030 ] 58-85-5 D-Biotin - 244.0885 2.3800833 69.28 C00120 (279.0599, 1617.47)(280.0666, 658.03)(243.0808, 2402.44)(244.0825, 901.27)(245.0793, 654.69) FindByMolecularFeature C10 H16 N2 O3 S 12 HMDB00030 Debromoaplysiatoxin Debromoaplysiatoxin [ C32 H48 O10, overall=99.29, db=99.29, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin - 592.3254 1.4138333 99.29 C05148 (1183.6458, 1227.49)(1184.6462, 944.56)(627.2944, 11959.35)(628.2982, 5098.67)(629.2931, 5325.51)(630.2974, 1641.1)(591.3181, 78419.74)(592.3213, 27461.48)(593.3246, 6517.62)(594.3279, 1017.11) FindByMolecularFeature C32 H48 O10 12 GW 842166X GW 842166X [ C18 H17 Cl2 F3 N4 O2, overall=58.80, db=58.80, CAS ID=666260-75-9, METLIN ID=45254 ] 666260-75-9 GW 842166X - 448.0706 1.08625 58.8 (447.0634, 17498.49)(448.0636, 7822.78)(449.0614, 6585.32)(450.0598, 2174.13) FindByMolecularFeature C18 H17 Cl2 F3 N4 O2 12 Haginin A Haginin A [ C17 H16 O5, overall=57.76, db=57.76, Lipid ID=LMPK12080067, METLIN ID=48311 ] Haginin A - 300.1017 1.0965834 57.76 (659.2156, 2148.64)(660.2219, 1045.61)(299.0958, 4940.81)(300.0948, 962.41) FindByMolecularFeature C17 H16 O5 12 LMPK12080067 L-alpha-Aspartyl-L-hydroxyproline L-alpha-Aspartyl-L-hydroxyproline [ C9 H14 N2 O6, overall=64.71, db=64.71, METLIN ID=62009, HMP ID=HMDB11160 ] L-alpha-Aspartyl-L-hydroxyproline - 246.0852 1.8319167 64.71 (281.0549, 1534.86)(245.078, 4323.62)(246.0801, 989.34)(291.0849, 2006.51)(527.1384, 733.37) FindByMolecularFeature C9 H14 N2 O6 12 HMDB11160 Mequitazine Mequitazine [ C20 H22 N2 S, overall=62.89, db=62.89, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine - 322.1526 2.9391668 62.89 C12755 (643.2966, 805.18)(357.1217, 13022.03)(358.125, 3064.13)(359.1275, 6617.34)(360.1306, 1201.8)(361.1371, 1692.29)(321.1453, 13980.54)(322.1482, 2900.71) FindByMolecularFeature C20 H22 N2 S 12 Microlenin Microlenin [ C29 H34 O7, overall=90.54, db=90.54, CAS ID=60622-41-5, KEGG ID=C09510, METLIN ID=67762 ] 60622-41-5 Microlenin - 494.2309 1.0507499 90.54 C09510 (987.4552, 1399.09)(529.1988, 1911.35)(493.2237, 21490.33)(494.2267, 6169.91)(495.2266, 2153.82)(496.2307, 332.3)(539.2317, 735.53) FindByMolecularFeature C29 H34 O7 12 N-Nitrosoproline N-Nitrosoproline [ C5 H8 N2 O3, overall=86.72, db=86.72, CAS ID=7519-36-0, KEGG ID=C19485, METLIN ID=73179 ] 7519-36-0 N-Nitrosoproline - 144.0539 1.5064167 86.72 C19485 (287.0913, 1661.79)(333.0989, 1206.47)(143.0461, 30976.78)(144.0483, 2350.66) FindByMolecularFeature C5 H8 N2 O3 12 PGI2-EA PGI2-EA [ C22 H37 N O5, overall=78.63, db=78.63, Lipid ID=LMFA03010218, METLIN ID=74983 ] PGI2-EA - 455.2875 1.3390833 78.63 (454.2809, 7827.77)(455.2844, 2936.81)(456.2776, 545.36) FindByMolecularFeature C22 H37 N O5 12 LMFA03010218 Polygonolide Polygonolide [ C12 H12 O4, overall=86.01, db=86.01, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide - 220.0736 0.9131666 86.01 C09963 (219.0665, 28971.86)(220.0703, 4132.49)(265.0719, 966.78) FindByMolecularFeature C12 H12 O4 12 Sarmentosin epoxide Sarmentosin epoxide [ C11 H17 N O8, overall=95.38, db=95.38, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ] 81907-02-0 Sarmentosin epoxide - 291.0953 6.2461667 95.38 C08341 (290.088, 14068.28)(291.0914, 2061.75)(292.0893, 671.18) FindByMolecularFeature C11 H17 N O8 12 sec-o-Glucosylhamaudol -2.1016667 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=78.30, db=78.30, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -2.1016667 - 498.1741 2.1016667 78.3 C17484 (497.1668, 12263.48)(498.1707, 4043.14)(499.1666, 1755.31) FindByMolecularFeature C21 H26 O10 12 Spirolaurenone Spirolaurenone [ C15 H23 Br O, overall=47.99, db=47.99, CAS ID=30925-25-8, KEGG ID=C17114, METLIN ID=71573 ] 30925-25-8 Spirolaurenone - 298.0911 1.9838333 47.99 C17114 (333.0572, 1575.91)(297.0842, 13250.63)(298.0868, 1766.13) FindByMolecularFeature C15 H23 Br O 12 Thiodiacetic acid sulfoxide -1.4025 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=95.84, db=95.84, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.4025 - 226.015 1.4025 95.84 C14873 (225.0077, 27569.02)(226.0106, 2833.02)(227.0079, 1549.93) FindByMolecularFeature C4 H6 O5 S 12 (23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol (23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol [ C27 H44 O4, overall=38.52, db=38.52, Lipid ID=LMST03020299, METLIN ID=42234 ] (23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol - 478.3293 1.2358181 38.52 (477.3246, 2747.31)(478.3277, 1116.06)(479.3352, 2616.88) FindByMolecularFeature C27 H44 O4 11 LMST03020299 (E)-2-(Methoxycarbonylmethyl)butenedioate (E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=55.77, db=55.77, KEGG ID=C11515, METLIN ID=69086 ] (E)-2-(Methoxycarbonylmethyl)butenedioate - 188.0327 1.1932727 55.77 C11515 (223.0041, 2674.97)(187.0251, 2151.24)(188.024, 487.56)(233.0306, 3219.59)(234.0324, 1239.24) FindByMolecularFeature C7 H8 O6 11 1051.0299@2.2897272 1051.0299@2.2897272 - 1051.0299 2.2897272 (1050.0226, 999.07)(1051.0186, 1417.15)(1052.0159, 1754.33)(1053.0178, 1179.99)(1054.0148, 1724.93) FindByMolecularFeature 11 1065.8167@5.6714544 1065.8167@5.6714544 - 1065.8167 5.6714544 (1064.8094, 10130.19)(1065.8142, 2063.82)(1066.8098, 808.53)(1110.8043, 919.04) FindByMolecularFeature 11 1208.7979@5.698364 1208.7979@5.698364 - 1208.7979 5.698364 (1207.7904, 2291.75)(1208.7758, 1865.44)(1209.7815, 906.19) FindByMolecularFeature 11 1292.4423@5.6953635 1292.4423@5.6953635 - 1292.4423 5.6953635 (1291.436, 2516.31)(1292.4342, 1678.31)(1337.43, 1666.04) FindByMolecularFeature 11 1373.0364@2.3142726 1373.0364@2.3142726 - 1373.0364 2.3142726 (1372.0332, 1307.38)(1373.0311, 1086.03)(1374.027, 1304.24)(1375.0284, 1134.33)(1418.03, 762.08) FindByMolecularFeature 11 1398.0461@2.2696364 1398.0461@2.2696364 - 1398.0461 2.2696364 (1433.0377, 982.15)(1397.039, 876.59)(1398.0333, 885.23)(1399.0364, 1347.33)(1400.0361, 558.81) FindByMolecularFeature 11 1401.0374@2.2316363 1401.0374@2.2316363 - 1401.0374 2.2316363 (1400.0302, 1597.12)(1401.0336, 1111.76)(1402.0339, 1018.02)(1446.0406, 748.45)(1447.038, 825.7) FindByMolecularFeature 11 1411.7955@2.2974548 1411.7955@2.2974548 - 1411.7955 2.2974548 (1410.7878, 1159.92)(1411.7905, 1049.89)(1412.783, 1858.21) FindByMolecularFeature 11 1415.0406@2.3385456 1415.0406@2.3385456 - 1415.0406 2.3385456 (1414.0334, 1868.7)(1415.0339, 1012.86)(1416.0322, 1172.57)(1417.0399, 910.74)(1418.024, 728.17)(1460.0352, 606.88) FindByMolecularFeature 11 1437.7632@5.6915455 1437.7632@5.6915455 - 1437.7632 5.6915455 (1472.7327, 4652.44)(1473.7332, 2331.18)(1436.7529, 1398.55)(1437.7502, 1074.51) FindByMolecularFeature 11 1505.751@5.691818 1505.751@5.691818 - 1505.751 5.691818 (1540.7212, 3793.43)(1541.7205, 2076.56)(1542.7195, 647.51)(1504.7349, 1422.19)(1505.7404, 992.98)(1506.7257, 1554.0)(1507.7196, 882.81)(1550.7294, 726.94) FindByMolecularFeature 11 1507.7358@5.692909 1507.7358@5.692909 - 1507.7358 5.692909 (1506.7302, 2112.7)(1507.7299, 1130.0) FindByMolecularFeature 11 158.9081@0.76900005 158.9081@0.76900005 - 158.9081 0.76900005 (157.901, 77662.36)(158.9015, 9771.35)(159.8981, 7040.58)(160.8961, 760.19) FindByMolecularFeature 11 1637.0487@5.6921816 1637.0487@5.6921816 - 1637.0487 5.6921816 (1636.0424, 1586.64)(1637.0406, 950.01)(1682.0356, 1016.76) FindByMolecularFeature 11 19-hydroxy-Resolvin E1 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=89.52, db=89.52, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 - 366.2041 1.3127272 89.52 (401.1731, 6906.15)(402.1755, 1972.54)(403.1722, 3121.35)(365.1967, 26279.55)(366.1999, 5719.48)(367.2095, 1842.68) FindByMolecularFeature C20 H30 O6 11 LMFA03070045 2-(N-morpholino)ethanesulfonic acid 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=91.81, db=91.81, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid - 195.0564 2.3852727 91.81 (194.0495, 72136.63)(195.053, 6827.83)(196.0498, 5754.86)(240.0575, 544.65) FindByMolecularFeature C6 H13 N O4 S 11 2,2-Dimethyl Succinic acid 2,2-Dimethyl Succinic acid [ C6 H10 O4, overall=98.81, db=98.81, Lipid ID=LMFA01170080, CAS ID=597-43-3, METLIN ID=6473, HMP ID=HMDB02074 ] 597-43-3 2,2-Dimethyl Succinic acid - 146.0579 1.4902726 98.81 (351.1269, 575.32)(145.0506, 89852.5)(146.0541, 7670.73)(147.0548, 1032.48) FindByMolecularFeature C6 H10 O4 11 HMDB02074 LMFA01170080 2-Amino-2-deoxyisochorismate 2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=77.55, db=77.55, KEGG ID=C18054, METLIN ID=72009 ] 2-Amino-2-deoxyisochorismate - 225.0614 6.2385454 77.55 C18054 (260.0311, 3334.2)(495.1202, 3064.73)(496.1218, 977.0)(224.0534, 4041.51)(270.0597, 16909.59)(271.0641, 1713.04)(272.0663, 793.03) FindByMolecularFeature C10 H11 N O5 11 2-amino-4'-hydroxy-Propiophenone 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=66.05, db=66.05, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone - 165.0791 5.844182 66.05 (164.0719, 5796.25)(165.0747, 1284.54)(210.0803, 625.73) FindByMolecularFeature C9 H11 N O2 11 2E,4E,8E,10E-Dodecatetraenedioic acid 2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=73.09, db=73.09, Lipid ID=LMFA01170008, METLIN ID=74901 ] 2E,4E,8E,10E-Dodecatetraenedioic acid - 222.0893 1.3619092 73.09 (221.0818, 3054.92)(222.0819, 962.9)(281.1031, 3722.34)(282.1056, 867.96)(267.0859, 929.45)(479.1479, 649.24) FindByMolecularFeature C12 H14 O4 11 LMFA01170008 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid [ C24 H32 O5, overall=58.36, db=58.36, METLIN ID=42939 ] 3,7,12-Trioxo-5?-chol-1-en-24-oic Acid - 400.2272 0.95245457 58.36 (399.2191, 5307.85)(400.2229, 1317.64)(401.2055, 1164.55) FindByMolecularFeature C24 H32 O5 11 4,4'-Biphenyldithiol 4,4'-Biphenyldithiol [ C12 H10 S2, overall=53.35, db=53.35, CAS ID=6954-27-4, KEGG ID=C14569, METLIN ID=70164 ] 6954-27-4 4,4'-Biphenyldithiol - 218.0225 2.110818 53.35 C14569 (217.0152, 5611.12)(218.027, 942.24)(219.0218, 879.26)(263.02, 1161.16) FindByMolecularFeature C12 H10 S2 11 4-Sulfobenzaldehyde 4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=94.50, db=94.50, KEGG ID=C06679, METLIN ID=66490 ] 4-Sulfobenzaldehyde - 246.02 0.88854545 94.5 C06679 (245.0123, 17709.19)(246.015, 2665.84)(247.0109, 1341.42) FindByMolecularFeature C7 H6 O4 S 11 4-Sulfolactone -2.2556365 4-Sulfolactone [ C6 H6 O7 S, overall=35.01, db=35.01, KEGG ID=C06676, METLIN ID=66488 ] 4-Sulfolactone -2.2556365 - 221.9817 2.2556365 35.01 C06676 (220.9737, 1745.34)(221.9795, 651.22)(280.9945, 1193.4)(266.9792, 6956.95)(267.9801, 1182.98)(268.966, 791.3) FindByMolecularFeature C6 H6 O7 S 11 526.0244@1.4272727 526.0244@1.4272727 - 526.0244 1.4272727 (525.0169, 2373.53)(526.0201, 1305.7)(527.0142, 2485.75)(528.0266, 710.82)(529.015, 1048.53) FindByMolecularFeature 11 5-Hydroxyconiferaldehyde 5-Hydroxyconiferaldehyde [ C10 H10 O4, overall=81.30, db=81.30, CAS ID=249647-14-1, KEGG ID=C12204, METLIN ID=64178 ] 249647-14-1 5-Hydroxyconiferaldehyde - 194.058 1.3972726 81.3 C12204 (387.1076, 1134.53)(193.0507, 18420.04)(194.0536, 2844.54) FindByMolecularFeature C10 H10 O4 11 5-O-Feruloylquinic acid -2.915091 5-O-Feruloylquinic acid [ C17 H20 O9, overall=74.79, db=74.79, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid -2.915091 - 368.1128 2.915091 74.79 C02572 (403.0862, 597.53)(367.1053, 39183.34)(368.1096, 5926.31)(369.12, 1927.21) FindByMolecularFeature C17 H20 O9 11 958.9766@2.3154545 958.9766@2.3154545 - 958.9766 2.3154545 (957.9713, 6004.17)(958.9752, 947.67) FindByMolecularFeature 11 969.2328@1.0124545 969.2328@1.0124545 - 969.2328 1.0124545 (968.2256, 2756.45)(969.2251, 2462.54)(970.2205, 2733.49)(971.2185, 1709.11)(972.2027, 1208.66)(1028.2528, 800.33) FindByMolecularFeature 11 9-cis-Retinoic acid 9-cis-Retinoic acid [ C20 H28 O2, overall=84.81, db=84.81, Lipid ID=LMPR01090022, CAS ID=5300-03-8, KEGG ID=C15493, METLIN ID=41515 ] 3/8/5300 9-cis-Retinoic acid - 300.2088 1.0896364 84.81 C15493 (299.2016, 6906.61)(300.2049, 1624.69) FindByMolecularFeature C20 H28 O2 11 LMPR01090022 9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=97.55, db=97.55, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456 - 330.24 1.2605456 97.55 (365.2097, 2978.11)(366.2117, 821.84)(329.2331, 35400.84)(330.2363, 7446.18)(331.244, 1349.58) FindByMolecularFeature C18 H34 O5 11 Arabinosylhypoxanthine Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=59.02, db=59.02, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine - 268.0811 2.3115454 59.02 (303.0533, 1905.03)(304.0536, 592.2)(267.073, 4156.41)(268.0754, 1390.83) FindByMolecularFeature C10 H12 N4 O5 11 HMDB03040 Asn Asp Asn Asp [ C8 H13 N3 O6, overall=48.88, db=48.88, METLIN ID=23963 ] Asn Asp - 247.0823 0.9912727 48.88 (493.1566, 6987.59)(494.1609, 2088.24)(495.1545, 1024.52)(246.0757, 5761.63)(247.0774, 1044.92)(529.1361, 885.18) FindByMolecularFeature C8 H13 N3 O6 11 Bismuth subsalicylate Bismuth subsalicylate [ C7 H5 Bi O4, overall=36.89, db=36.89, CAS ID=14882-18-9, KEGG ID=C07870, METLIN ID=66756 ] 14882-18-9 Bismuth subsalicylate - 361.9963 1.6025453 36.89 C07870 (360.989, 6715.0)(361.991, 1688.11) FindByMolecularFeature C7 H5 Bi O4 11 C10 H2 N4 O11 S -5.6503644 [ C10 H2 N4 O11 S, overall=32.15, db=0.00, mfg=64.29 ] C10 H2 N4 O11 S -5.6503644 - 385.9424 5.6503644 32.15 (384.9351, 18345.18)(385.9392, 1910.85) FindByMolecularFeature C10 H2 N4 O11 S 11 C14 H2 O S5 [ C14 H2 O S5, overall=30.61, db=0.00, mfg=61.22 ] C14 H2 O S5 - 345.872 6.066 30.61 (344.8653, 3004.0)(345.8676, 763.7)(404.8855, 4876.42)(405.8868, 1952.64)(406.8903, 949.01)(390.8701, 13287.25)(391.8712, 4349.46)(392.8718, 1659.56) FindByMolecularFeature C14 H2 O S5 11 C14 H4 N O S2 [ C14 H4 N O S2, overall=32.86, db=0.00, mfg=65.72 ] C14 H4 N O S2 - 265.974 1.1920909 32.86 (264.9667, 41475.35)(265.9708, 11259.78)(266.9716, 2646.23)(310.9756, 1493.52) FindByMolecularFeature C14 H4 N O S2 11 C18 H Cl N O11 S5 [ C18 H Cl N O11 S5, overall=31.48, db=0.00, mfg=62.96 ] C18 H Cl N O11 S5 - 601.7867 5.7737274 31.48 (600.7794, 4339.61)(601.7755, 810.32)(602.7782, 1769.84) FindByMolecularFeature C18 H Cl N O11 S5 11 C18 H Cl N3 [ C18 H Cl N3, overall=36.95, db=0.00, mfg=73.90 ] C18 H Cl N3 - 293.984 2.2316363 36.95 (292.9767, 5480.36)(293.9809, 1509.91)(294.977, 1637.39)(338.9803, 918.02) FindByMolecularFeature C18 H Cl N3 11 C24 H49 Cl N O4 S2 [ C24 H49 Cl N O4 S2, overall=38.19, db=0.00, mfg=76.38 ] C24 H49 Cl N O4 S2 - 514.2776 1.3400909 38.19 (549.2421, 1096.67)(513.2707, 4387.8)(514.2733, 1672.85)(515.2735, 2770.37)(516.2764, 511.94)(559.2731, 1778.22)(560.2606, 925.15) FindByMolecularFeature C24 H49 Cl N O4 S2 11 C25 H3 Cl [ C25 H3 Cl, overall=35.67, db=0.00, mfg=71.34 ] C25 H3 Cl - 337.991 2.201909 35.67 (336.9829, 2247.27)(337.9859, 808.69)(338.9847, 911.63) FindByMolecularFeature C25 H3 Cl 11 C26 H39 Cl O4 [ C26 H39 Cl O4, overall=39.08, db=0.00, mfg=78.15 ] C26 H39 Cl O4 - 450.2514 1.2602727 39.08 (485.221, 21580.86)(486.2239, 6147.96)(449.2445, 4770.69)(450.2489, 1319.26)(451.2474, 1888.62) FindByMolecularFeature C26 H39 Cl O4 11 C32 H23 N8 O S [ C32 H23 N8 O S, overall=47.26, db=0.00, mfg=94.53 ] C32 H23 N8 O S - 567.1714 1.061091 47.26 (602.1383, 647.11)(566.1638, 24553.23)(567.1663, 10098.28)(568.167, 3938.61)(626.1839, 1526.74) FindByMolecularFeature C32 H23 N8 O S 11 C4 H9 Cl2 N O5 [ C4 H9 Cl2 N O5, overall=23.81, db=0.00, mfg=47.62 ] C4 H9 Cl2 N O5 - 220.9849 2.3074546 23.81 (440.9652, 589.85)(255.9537, 610.09)(219.9785, 1362.5)(279.9981, 1161.66)(265.9835, 4623.21) FindByMolecularFeature C4 H9 Cl2 N O5 11 C40 H42 Cl2 S4 [ C40 H42 Cl2 S4, overall=38.67, db=0.00, mfg=77.33 ] C40 H42 Cl2 S4 - 720.1559 1.0287274 38.67 (719.1502, 2402.18)(720.1484, 1408.27)(721.145, 2227.51)(722.1458, 997.59)(723.132, 982.85) FindByMolecularFeature C40 H42 Cl2 S4 11 C46 H64 N4 O S3 [ C46 H64 N4 O S3, overall=43.15, db=0.00, mfg=86.31 ] C46 H64 N4 O S3 - 784.4249 1.1170001 43.15 (783.4182, 3758.59)(784.4207, 1904.41)(785.4171, 1133.09) FindByMolecularFeature C46 H64 N4 O S3 11 C46 H86 O S4 [ C46 H86 O S4, overall=35.84, db=0.00, mfg=71.68 ] C46 H86 O S4 - 782.5517 1.1099999 35.84 (781.5475, 4952.5)(782.5523, 2775.69)(783.5543, 2252.42) FindByMolecularFeature C46 H86 O S4 11 C5 H7 Cl2 N O3 -2.1808183 [ C5 H7 Cl2 N O3, overall=23.77, db=0.00, mfg=47.53 ] C5 H7 Cl2 N O3 -2.1808183 - 198.9797 2.1808183 23.77 (396.9535, 1739.2)(197.9721, 5587.59) FindByMolecularFeature C5 H7 Cl2 N O3 11 C54 H42 Cl2 N5 O3 S2 [ C54 H42 Cl2 N5 O3 S2, overall=38.64, db=0.00, mfg=77.29 ] C54 H42 Cl2 N5 O3 S2 - 942.2126 1.0116364 38.64 (941.2059, 3240.18)(942.2045, 2644.17)(943.2031, 3778.82)(944.2022, 2221.89)(945.1991, 2036.16) FindByMolecularFeature C54 H42 Cl2 N5 O3 S2 11 Chlorphenesin -2.7385454 Chlorphenesin [ C9 H11 Cl O3, overall=59.19, db=59.19, CAS ID=104-29-0, KEGG ID=C07928, METLIN ID=66766 ] 104-29-0 Chlorphenesin -2.7385454 - 248.0467 2.7385454 59.19 C07928 (247.0393, 21210.28)(248.0424, 2108.26)(249.0392, 1473.06) FindByMolecularFeature C9 H11 Cl O3 11 D1927 D1927 [ C21 H36 N4 O5 S, overall=11.11, db=11.11, KEGG ID=C11717, METLIN ID=69174 ] D1927 - 456.2385 1.1098181 11.11 C11717 (957.4704, 614.65)(455.2298, 3180.2)(456.2219, 1225.52)(457.2258, 56453.04)(501.2404, 1018.83) FindByMolecularFeature C21 H36 N4 O5 S 11 Dinoflagellate luciferin Dinoflagellate luciferin [ C33 H40 N4 O6, overall=41.96, db=41.96, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin - 588.2947 2.2353637 41.96 C19704 (623.266, 1163.74)(587.2869, 6120.59)(588.2904, 2194.16)(589.3027, 5379.69)(590.3064, 1405.47) FindByMolecularFeature C33 H40 N4 O6 11 D-Phenyllactic acid D-Phenyllactic acid [ C9 H10 O3, overall=81.13, db=81.13, METLIN ID=5547, HMP ID=HMDB00563 ] D-Phenyllactic acid - 166.0628 1.1913638 81.13 (165.0555, 20491.21)(166.0584, 2919.44)(211.0609, 754.68) FindByMolecularFeature C9 H10 O3 11 HMDB00563 L-365260 L-365260 [ C24 H22 N4 O2, overall=65.63, db=65.63, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 - 398.1751 0.888909 65.63 C15026 (397.1681, 5651.88)(398.1708, 1629.61)(399.1764, 1335.5) FindByMolecularFeature C24 H22 N4 O2 11 L-glycyl-L-hydroxyproline L-glycyl-L-hydroxyproline [ C7 H12 N2 O4, overall=86.53, db=86.53, METLIN ID=62021, HMP ID=HMDB11173 ] L-glycyl-L-hydroxyproline - 188.08 1.9075454 86.53 (187.0725, 19122.57)(188.0757, 1902.41) FindByMolecularFeature C7 H12 N2 O4 11 HMDB11173 L-Urobilin L-Urobilin [ C33 H46 N4 O6, overall=98.54, db=98.54, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin - 594.3396 1.4717273 98.54 C05793 (629.3051, 5460.74)(630.307, 2250.79)(631.3003, 2658.5)(632.2907, 759.6)(633.2834, 347.96)(593.3337, 31856.46)(594.3372, 12369.6)(595.3402, 2694.95) FindByMolecularFeature C33 H46 N4 O6 11 HMDB04159 L-Urobilin -5.948636 L-Urobilin [ C33 H46 N4 O6, overall=99.58, db=99.58, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=63921 ] 34217-90-8 L-Urobilin -5.948636 - 594.3413 5.948636 99.58 C05793 (593.334, 40494.33)(594.3371, 15252.98)(595.3404, 3386.77)(596.3424, 395.31) FindByMolecularFeature C33 H46 N4 O6 11 Mesobilirubinogen Mesobilirubinogen [ C33 H44 N4 O6, overall=81.79, db=81.79, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen - 592.3255 1.4527272 81.79 C05790 (1183.644, 1334.63)(1184.6469, 1062.28)(627.295, 15040.5)(628.2982, 5570.67)(629.2935, 6685.24)(630.2943, 1691.96)(591.3183, 48514.32)(592.3215, 19533.17)(593.3308, 8116.24)(594.3361, 2094.88)(595.3388, 337.01) FindByMolecularFeature C33 H44 N4 O6 11 HMDB01898 MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo [ C29 H50 O5, overall=68.24, db=68.24, Lipid ID=LMST03020549, METLIN ID=42477 ] MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo - 524.369 1.3214545 68.24 (523.363, 4184.24)(524.3666, 1757.91)(525.3718, 1977.79)(526.3652, 429.7) FindByMolecularFeature C29 H50 O5 11 LMST03020549 pedilstatin -0.96036357 pedilstatin [ C30 H40 O7, overall=59.95, db=59.95, KEGG ID=C09143, METLIN ID=53688 ] pedilstatin -0.96036357 - 512.2798 0.96036357 59.95 C09143 (511.2723, 6579.12)(512.2772, 2516.81) FindByMolecularFeature C30 H40 O7 11 Picein Picein [ C14 H18 O7, overall=77.41, db=77.41, CAS ID=530-14-3, KEGG ID=C10720, METLIN ID=68525 ] 530-14-3 Picein - 298.105 1.629909 77.41 C10720 (297.0977, 8016.46)(298.1012, 1852.86)(299.0947, 560.8)(343.1043, 1297.9) FindByMolecularFeature C14 H18 O7 11 Populin -1.6078182 Populin [ C20 H22 O8, overall=95.92, db=95.92, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin -1.6078182 - 390.1309 1.6078182 95.92 C10823 (389.1238, 10091.91)(390.1275, 2530.97)(391.1269, 593.46) FindByMolecularFeature C20 H22 O8 11 Ptilosteroid A Ptilosteroid A [ C21 H34 O8 S, overall=97.80, db=97.80, Lipid ID=LMST02030212, METLIN ID=84302 ] Ptilosteroid A - 446.1972 0.99745446 97.8 (445.1896, 9617.63)(446.1929, 2325.13)(447.1914, 971.08) FindByMolecularFeature C21 H34 O8 S 11 LMST02030212 Ptilosteroid C Ptilosteroid C [ C21 H34 O7 S, overall=94.62, db=94.62, Lipid ID=LMST02030214, METLIN ID=84304 ] Ptilosteroid C - 430.2021 0.9949091 94.62 (429.1948, 8775.93)(430.1985, 2086.89)(431.1991, 843.18) FindByMolecularFeature C21 H34 O7 S 11 LMST02030214 Salicin Salicin [ C13 H18 O7, overall=89.83, db=89.83, CAS ID=138-52-3, KEGG ID=C01451, METLIN ID=6948, HMP ID=HMDB03546 ] 138-52-3 Salicin - 332.112 1.1928182 89.83 C01451 (331.1048, 72007.35)(332.108, 13964.86)(333.1124, 2327.92) FindByMolecularFeature C13 H18 O7 11 HMDB03546 Scopolin Scopolin [ C16 H18 O9, overall=84.08, db=84.08, CAS ID=531-44-2, KEGG ID=C01527, METLIN ID=64175 ] 531-44-2 Scopolin - 354.094 1.1921818 84.08 C01527 (353.0867, 12869.08)(354.0896, 3023.2)(355.0992, 794.35) FindByMolecularFeature C16 H18 O9 11 Tributyrin Tributyrin [ C15 H26 O6, overall=99.67, db=99.67, CAS ID=60-01-5, KEGG ID=C13870, METLIN ID=69736 ] 60-01-5 Tributyrin - 302.1729 2.672364 99.67 C13870 (301.1656, 109476.09)(302.1691, 19420.44)(303.171, 2787.39) FindByMolecularFeature C15 H26 O6 11 Tyr Phe Gln Tyr Phe Gln [ C23 H28 N4 O6, overall=57.37, db=57.37, METLIN ID=23588 ] Tyr Phe Gln - 456.1993 1.1166364 57.37 (455.1918, 3427.45)(456.205, 1289.51)(501.1921, 1220.76)(502.1993, 842.64) FindByMolecularFeature C23 H28 N4 O6 11 Tyr Thr Lys Tyr Thr Lys [ C19 H30 N4 O6, overall=64.20, db=64.20, METLIN ID=22716 ] Tyr Thr Lys - 470.2334 1.2562728 64.2 (469.2282, 3283.15)(470.2318, 1200.19)(471.2368, 1684.45) FindByMolecularFeature C19 H30 N4 O6 11 Xanthosine -2.994909 Xanthosine [ C10 H12 N4 O6, overall=80.64, db=80.64, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine -2.994909 - 284.0758 2.994909 80.64 C01762 (283.0678, 6043.66)(284.0709, 1004.15)(329.0725, 737.38) FindByMolecularFeature C10 H12 N4 O6 11 HMDB00299 (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate [ C6 H8 O6, overall=95.71, db=95.71, KEGG ID=C04471, METLIN ID=66189 ] (4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate - 176.0323 6.0668 95.71 C04471 (175.025, 55523.64)(176.0292, 4218.94)(177.0358, 1398.42) FindByMolecularFeature C6 H8 O6 10 (ѩ8-gingerol (ѩ8-gingerol [ C19 H30 O4, overall=59.87, db=59.87, CAS ID=77398-92-6, METLIN ID=84966 ] 77398-92-6 (ѩ8-gingerol - 322.2174 0.81930006 59.87 (321.2101, 9523.11)(322.2134, 1532.59)(381.2324, 1709.83) FindByMolecularFeature C19 H30 O4 10 1004.8368@5.6709003 1004.8368@5.6709003 - 1004.8368 5.6709003 (1003.8296, 3552.49)(1004.8271, 795.08) FindByMolecularFeature 10 1016.2309@1.0092 1016.2309@1.0092 - 1016.2309 1.0092 (1015.2243, 3082.99)(1016.2236, 3078.65)(1017.2218, 3851.91)(1018.2229, 2516.56)(1019.2191, 2112.7)(1020.2178, 1011.27) FindByMolecularFeature 10 10-dodecynoic acid 10-dodecynoic acid [ C12 H20 O2, overall=86.72, db=86.72, METLIN ID=35127 ] 10-dodecynoic acid - 196.1463 1.0856 86.72 (195.139, 13835.12)(196.1426, 2030.28)(255.1594, 1537.41)(241.1432, 1523.43) FindByMolecularFeature C12 H20 O2 10 1147.8207@5.7096 1147.8207@5.7096 - 1147.8207 5.7096 (1182.7924, 1837.87)(1183.7739, 953.16)(1146.8118, 1550.1) FindByMolecularFeature 10 1247.1143@5.6871996 1247.1143@5.6871996 - 1247.1143 5.6871996 (1246.1093, 3105.94)(1247.1093, 943.51)(1292.1053, 1708.54) FindByMolecularFeature 10 1319.0352@2.3173997 1319.0352@2.3173997 - 1319.0352 2.3173997 (1318.028, 1225.46)(1319.0298, 1518.98)(1320.0262, 1351.85) FindByMolecularFeature 10 1360.4283@5.6947 1360.4283@5.6947 - 1360.4283 5.6947 (1359.4209, 3185.27)(1360.4277, 709.62)(1405.4143, 1348.39) FindByMolecularFeature 10 1372.0406@2.2437 1372.0406@2.2437 - 1372.0406 2.2437 (1371.043, 1256.16)(1372.0327, 1125.65)(1373.0326, 1457.7)(1431.0466, 1016.54)(1417.0405, 637.28)(1418.0344, 671.24) FindByMolecularFeature 10 1392.7722@5.6938004 1392.7722@5.6938004 - 1392.7722 5.6938004 (1427.7426, 2386.01)(1428.7494, 1124.13)(1391.7596, 1777.19) FindByMolecularFeature 10 1397.0469@2.2784 1397.0469@2.2784 - 1397.0469 2.2784 (1396.0396, 526.36)(1397.0314, 761.74)(1398.0326, 738.61)(1399.0339, 1408.1)(1400.0323, 622.5)(1442.0406, 644.33) FindByMolecularFeature 10 1411.2906@2.3314 1411.2906@2.3314 - 1411.2906 2.3314 (1410.2834, 756.1)(1411.2856, 987.9)(1412.2834, 1277.28)(1413.2834, 1798.04)(1414.2789, 1107.11) FindByMolecularFeature 10 1426.5446@2.2176 1426.5446@2.2176 - 1426.5446 2.2176 (1425.5366, 1087.98)(1426.5396, 716.26)(1427.5364, 718.65)(1428.5319, 0.0) FindByMolecularFeature 10 1428.042@2.2612 1428.042@2.2612 - 1428.042 2.2612 (1427.0347, 1908.35)(1428.0375, 1256.96)(1429.036, 1415.48)(1430.0378, 691.07) FindByMolecularFeature 10 1451.0778@5.6954 1451.0778@5.6954 - 1451.0778 5.6954 (1450.0706, 2503.54)(1451.0767, 1353.91)(1496.065, 1338.33) FindByMolecularFeature 10 1564.3918@5.6904 1564.3918@5.6904 - 1564.3918 5.6904 (1563.3838, 2145.83)(1564.387, 969.02)(1609.3853, 1240.75) FindByMolecularFeature 10 1619.0613@5.6901007 1619.0613@5.6901007 - 1619.0613 5.6901007 (1654.0312, 1587.16)(1655.0372, 923.21)(1618.0533, 1034.2)(1619.0483, 520.11)(1664.046, 736.72) FindByMolecularFeature 10 2,4-Dichloro-3-oxoadipate 2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=57.23, db=57.23, KEGG ID=C18244, METLIN ID=72090 ] 2,4-Dichloro-3-oxoadipate - 273.9661 7.2349 57.23 C18244 (272.9591, 9880.66)(273.9604, 3502.24)(274.9575, 3163.59) FindByMolecularFeature C6 H6 Cl2 O5 10 217.8616@7.6937 217.8616@7.6937 - 217.8616 7.6937 (216.854, 6894.8)(217.8542, 1642.55)(218.8564, 697.51) FindByMolecularFeature 10 26-hydroxycholesterol 3-sulfate 26-hydroxycholesterol 3-sulfate [ C27 H46 O5 S, overall=90.60, db=90.60, Lipid ID=LMST05020013, METLIN ID=57969 ] 26-hydroxycholesterol 3-sulfate - 482.3059 0.85830003 90.6 (481.2983, 11305.15)(482.3021, 3096.35)(483.3045, 1268.28) FindByMolecularFeature C27 H46 O5 S 10 LMST05020013 284.953@1.1925001 284.953@1.1925001 - 284.953 1.1925001 (283.943, 7882.95)(284.9499, 2522.98)(285.9416, 3036.37) FindByMolecularFeature 10 2'-Deoxymugineic acid 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=84.54, db=84.54, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid - 304.1266 6.0691 84.54 C15485 (339.0935, 2025.23)(303.1197, 7883.31)(304.1222, 1238.56) FindByMolecularFeature C12 H20 N2 O7 10 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=85.76, db=85.76, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate - 228.0634 0.9983001 85.76 C06581 (227.0561, 19549.71)(228.0593, 2494.91) FindByMolecularFeature C10 H12 O6 10 2-Indanone oxime 2-Indanone oxime [ C9 H9 N O, overall=81.11, db=81.11, CAS ID=3349-63-1, KEGG ID=C14639, METLIN ID=70226 ] 3349-63-1 2-Indanone oxime - 147.0682 1.5231001 81.11 C14639 (146.0609, 14379.2)(147.0644, 2144.0) FindByMolecularFeature C9 H9 N O 10 3,7-Dimethyl-2E,6-octadienyl acetate 3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=84.87, db=84.87, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ] 3,7-Dimethyl-2E,6-octadienyl acetate - 242.1514 1.3442999 84.87 C09861 (483.2917, 1100.21)(241.1446, 6940.26)(242.1475, 1153.83) FindByMolecularFeature C12 H20 O2 10 LMFA05000237 3-methyl-adipic acid 3-methyl-adipic acid [ C7 H12 O4, overall=99.13, db=99.13, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid - 160.0735 1.7568 99.13 (319.1366, 562.5)(379.1652, 652.67)(195.0439, 890.66)(159.0663, 72689.43)(160.0694, 6244.3)(161.0736, 1419.39) FindByMolecularFeature C7 H12 O4 10 HMDB00555 LMFA01170095 493.9426@1.4266999 493.9426@1.4266999 - 493.9426 1.4266999 (528.9119, 1408.12)(529.9011, 1043.29)(530.9089, 16323.98)(492.9348, 2751.71)(493.9288, 1393.43)(494.9326, 10335.93)(495.935, 2914.17)(496.9295, 10356.83)(497.9322, 2627.79)(498.9272, 4165.69)(499.9283, 816.23) FindByMolecularFeature 10 4-Phosphopantothenoylcysteine -1.1252 4-Phosphopantothenoylcysteine [ C12 H23 N2 O9 P S, overall=68.49, db=68.49, CAS ID=7196-09-0, KEGG ID=C04352, METLIN ID=58022, HMP ID=HMDB01117 ] 7196-09-0 4-Phosphopantothenoylcysteine -1.1252 - 402.085 1.1252 68.49 C04352 (401.078, 7797.04)(402.0806, 2302.15)(403.0862, 864.07) FindByMolecularFeature C12 H23 N2 O9 P S 10 HMDB01117 5-O-Feruloylquinic acid 5-O-Feruloylquinic acid [ C17 H20 O9, overall=73.46, db=73.46, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid - 368.1125 2.7788 73.46 C02572 (403.087, 606.01)(367.1052, 44547.58)(368.1091, 6861.26) FindByMolecularFeature C17 H20 O9 10 6?-Methylprednisolone Acetate 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=77.35, db=77.35, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate - 416.223 1.0760999 77.35 C08179 (415.2157, 17612.67)(416.2181, 4431.05)(417.2153, 1176.41) FindByMolecularFeature C24 H32 O6 10 701.7238@5.7713003 701.7238@5.7713003 - 701.7238 5.7713003 (1402.4515, 963.88)(1403.4803, 955.67)(1462.45, 618.07)(1463.4592, 711.98)(700.716, 4744.01)(701.7175, 1043.22)(702.7132, 2100.73)(1438.4193, 612.28)(1439.3976, 584.16)(1440.4004, 593.84)(1441.4073, 0.0)(1442.4102, 790.49) FindByMolecularFeature 10 73.9505@2.1738 73.9505@2.1738 - 73.9505 2.1738 (108.9205, 1348.83)(72.9432, 4623.65) FindByMolecularFeature 10 73.9507@2.2527 73.9507@2.2527 - 73.9507 2.2527 (108.9197, 1600.44)(72.9433, 4701.67)(73.9431, 804.87) FindByMolecularFeature 10 7-Sulfocholic acid -1.3797001 7-Sulfocholic acid [ C24 H40 O8 S, overall=98.15, db=98.15, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -1.3797001 - 488.2442 1.3797001 98.15 (487.2369, 38366.28)(488.2404, 10353.13)(489.2392, 3112.07) FindByMolecularFeature C24 H40 O8 S 10 HMDB02421 LMST04010444 7-Sulfocholic acid -1.4835 7-Sulfocholic acid [ C24 H40 O8 S, overall=94.16, db=94.16, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -1.4835 - 488.2438 1.4835 94.16 (487.2365, 36176.17)(488.2395, 11234.32)(489.24, 3990.46) FindByMolecularFeature C24 H40 O8 S 10 HMDB02421 LMST04010444 Acetylshikonin Acetylshikonin [ C18 H18 O6, overall=98.77, db=98.77, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin - 330.1102 1.1028001 98.77 C17413 (365.0789, 2535.16)(329.1028, 28218.21)(330.1057, 5328.33)(331.1112, 915.62) FindByMolecularFeature C18 H18 O6 10 Acetylshikonin -1.4697 Acetylshikonin [ C18 H18 O6, overall=99.39, db=99.39, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin -1.4697 - 330.1102 1.4697 99.39 C17413 (659.2124, 2544.08)(660.2152, 1336.37)(365.0798, 4193.96)(366.0833, 980.67)(367.0791, 1640.1)(329.103, 66387.1)(330.1061, 13954.26)(331.1097, 2605.58)(332.111, 390.3)(389.1238, 3467.31)(390.1279, 1035.1)(375.105, 986.92) FindByMolecularFeature C18 H18 O6 10 Avenacin B-2 Avenacin B-2 [ C54 H80 O20, overall=96.94, db=96.94, CAS ID=90547-93-6, KEGG ID=C08927, METLIN ID=67276 ] 90547-93-6 Avenacin B-2 - 1108.5472 1.0451 96.94 C08927 (1107.5393, 44408.69)(1108.5428, 27869.78)(1109.544, 12394.84)(1110.5459, 3771.28)(1111.5452, 1172.41) FindByMolecularFeature C54 H80 O20 10 Benzal chloride -7.2725005 Benzal chloride [ C7 H6 Cl2, overall=57.33, db=57.33, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ] 98-87-3 Benzal chloride -7.2725005 - 159.9858 7.2725005 57.33 C19165 (158.9786, 17707.84)(159.9799, 2982.87)(160.977, 2395.14) FindByMolecularFeature C7 H6 Cl2 10 C12 H10 Cl N O12 S4 [ C12 H10 Cl N O12 S4, overall=40.20, db=0.00, mfg=80.40 ] C12 H10 Cl N O12 S4 - 522.8767 1.426 40.2 (557.8458, 6165.28)(558.8512, 1190.42)(559.8437, 4750.17)(560.852, 700.02)(561.8403, 2356.29)(521.8699, 3926.37)(522.8776, 1455.85)(523.8665, 2721.93)(524.8757, 598.18)(525.8641, 975.48) FindByMolecularFeature C12 H10 Cl N O12 S4 10 C12 H5 N O7 S [ C12 H5 N O7 S, overall=40.70, db=0.00, mfg=81.40 ] C12 H5 N O7 S - 306.9784 1.6027 40.7 (305.9709, 12448.22)(306.9723, 2845.04)(307.9716, 814.4) FindByMolecularFeature C12 H5 N O7 S 10 C12 H9 N2 O S3 [ C12 H9 N2 O S3, overall=23.81, db=0.00, mfg=47.62 ] C12 H9 N2 O S3 - 292.9871 2.2487 23.81 (291.9791, 4084.7)(337.9859, 1055.26) FindByMolecularFeature C12 H9 N2 O S3 10 C13 H4 N4 O S [ C13 H4 N4 O S, overall=33.76, db=0.00, mfg=67.53 ] C13 H4 N4 O S - 264.0103 2.2624002 33.76 (263.0029, 7895.08)(264.0126, 1104.85) FindByMolecularFeature C13 H4 N4 O S 10 C15 H5 N S3 [ C15 H5 N S3, overall=48.02, db=0.00, mfg=96.05 ] C15 H5 N S3 - 294.958 3.0920002 48.02 (293.9509, 5496.54)(294.9531, 1112.36)(295.947, 767.29) FindByMolecularFeature C15 H5 N S3 10 C16 H N O8 S [ C16 H N O8 S, overall=35.55, db=0.00, mfg=71.10 ] C16 H N O8 S - 366.9421 1.0731 35.55 (365.9349, 12217.92)(366.939, 4343.26)(367.9379, 1477.4) FindByMolecularFeature C16 H N O8 S 10 C16 H22 N2 O4 [ C16 H22 N2 O4, overall=48.13, db=0.00, mfg=96.26 ] C16 H22 N2 O4 - 306.1581 2.1111 48.13 (341.1267, 3465.61)(305.1503, 27043.68)(306.154, 5387.17)(307.1559, 1497.73) FindByMolecularFeature C16 H22 N2 O4 10 C16 H3 N O2 S3 -0.9792 [ C16 H3 N O2 S3, overall=42.77, db=0.00, mfg=85.53 ] C16 H3 N O2 S3 -0.9792 - 336.9321 0.9792 42.77 (335.9248, 33696.89)(336.926, 6281.72)(337.925, 3197.93)(338.9272, 595.54) FindByMolecularFeature C16 H3 N O2 S3 10 C17 H7 Cl O18 [ C17 H7 Cl O18, overall=45.84, db=0.00, mfg=91.67 ] C17 H7 Cl O18 - 533.9324 0.81939995 45.84 (532.9251, 6428.47)(533.9291, 1186.69)(534.923, 2287.97) FindByMolecularFeature C17 H7 Cl O18 10 C18 H O S2 [ C18 H O S2, overall=39.41, db=0.00, mfg=78.81 ] C18 H O S2 - 296.9452 3.4411 39.41 (295.9378, 5800.59)(296.9388, 1188.92)(297.9386, 738.25) FindByMolecularFeature C18 H O S2 10 C19 H N2 O4 -2.8955998 [ C19 H N2 O4, overall=34.08, db=0.00, mfg=68.16 ] C19 H N2 O4 -2.8955998 - 320.9919 2.8955998 34.08 (319.985, 13125.29)(320.9979, 4255.09)(321.9915, 1599.61) FindByMolecularFeature C19 H N2 O4 10 C20 H13 Cl N2 O20 S2 [ C20 H13 Cl N2 O20 S2, overall=42.52, db=0.00, mfg=85.04 ] C20 H13 Cl N2 O20 S2 - 699.9183 1.1204998 42.52 (698.911, 12075.52)(699.9141, 1943.66)(700.9081, 4063.22)(701.9112, 783.5) FindByMolecularFeature C20 H13 Cl N2 O20 S2 10 C21 H8 Cl3 N O7 [ C21 H8 Cl3 N O7, overall=47.10, db=0.00, mfg=94.19 ] C21 H8 Cl3 N O7 - 490.9366 1.4264 47.1 (525.9099, 1833.55)(526.912, 1122.29)(527.9049, 1794.98)(489.9305, 3923.7)(549.9504, 14579.31)(550.9533, 4343.55)(551.948, 15221.46)(552.9514, 4291.81)(553.9468, 5706.31)(535.9347, 50183.43)(536.9368, 13650.78)(537.9327, 48987.6)(538.9361, 16715.38)(539.9312, 18490.15) FindByMolecularFeature C21 H8 Cl3 N O7 10 C22 H31 N3 O3 S4 [ C22 H31 N3 O3 S4, overall=39.54, db=0.00, mfg=79.08 ] C22 H31 N3 O3 S4 - 513.1241 1.0998001 39.54 (512.1175, 5292.99)(513.1189, 1959.32)(514.1187, 1672.15) FindByMolecularFeature C22 H31 N3 O3 S4 10 C24 H4 O23 S [ C24 H4 O23 S, overall=32.17, db=0.00, mfg=64.34 ] C24 H4 O23 S - 691.884 5.6877 32.17 (1382.754, 1765.85)(690.879, 3697.21)(691.8807, 932.05) FindByMolecularFeature C24 H4 O23 S 10 C27 H31 N7 O5 S2 [ C27 H31 N7 O5 S2, overall=46.04, db=0.00, mfg=92.08 ] C27 H31 N7 O5 S2 - 597.1819 0.9223 46.04 (596.175, 11890.47)(597.1771, 4249.35)(598.1775, 2256.74) FindByMolecularFeature C27 H31 N7 O5 S2 10 C3 H2 Cl O -2.1999002 [ C3 H2 Cl O, overall=22.33, db=0.00, mfg=44.67 ] C3 H2 Cl O -2.1999002 - 88.9799 2.1999002 22.33 (176.9529, 1528.78)(123.9495, 4311.98)(87.973, 10075.74)(88.9831, 774.86)(89.97, 5685.53) FindByMolecularFeature C3 H2 Cl O 10 C3 H8 O S [ C3 H8 O S, overall=32.74, db=0.00, mfg=65.48 ] C3 H8 O S - 92.0293 1.0709 32.74 (91.022, 10624.62)(92.0235, 1159.72)(151.0452, 580.47) FindByMolecularFeature C3 H8 O S 10 C3 H8 O2 S2 [ C3 H8 O2 S2, overall=22.00, db=0.00, mfg=44.01 ] C3 H8 O2 S2 - 139.9951 2.3426 22 (278.9817, 1290.47)(324.9896, 1121.26)(138.9882, 2293.53)(314.9636, 838.1) FindByMolecularFeature C3 H8 O2 S2 10 C30 H2 N3 S2 [ C30 H2 N3 S2, overall=47.56, db=0.00, mfg=95.12 ] C30 H2 N3 S2 - 467.9687 1.477 47.56 (466.9614, 13970.18)(467.9639, 4411.04)(468.9628, 1802.06) FindByMolecularFeature C30 H2 N3 S2 10 C30 H6 O27 S2 [ C30 H6 O27 S2, overall=32.48, db=0.00, mfg=64.95 ] C30 H6 O27 S2 - 861.8545 5.6685 32.48 (860.8481, 9573.18)(861.849, 1871.7)(862.8324, 663.97) FindByMolecularFeature C30 H6 O27 S2 10 C32 H43 N12 O4 [ C32 H43 N12 O4, overall=49.05, db=0.00, mfg=98.11 ] C32 H43 N12 O4 - 659.3519 1.5184 49.05 (658.3453, 13792.17)(659.348, 5820.73)(660.3509, 1424.37) FindByMolecularFeature C32 H43 N12 O4 10 C35 H35 N O S2 [ C35 H35 N O S2, overall=45.00, db=0.00, mfg=90.00 ] C35 H35 N O S2 - 549.2148 1.6835 45 (548.2076, 19787.84)(549.2105, 7950.37)(550.2129, 3303.29)(594.2111, 786.05) FindByMolecularFeature C35 H35 N O S2 10 C36 H35 N O2 S2 [ C36 H35 N O2 S2, overall=43.26, db=0.00, mfg=86.52 ] C36 H35 N O2 S2 - 577.2102 1.2459999 43.26 (576.203, 5752.84)(577.206, 2513.86)(578.2112, 1056.76) FindByMolecularFeature C36 H35 N O2 S2 10 C39 H42 O5 [ C39 H42 O5, overall=49.00, db=0.00, mfg=98.00 ] C39 H42 O5 - 590.3072 1.1927001 49 (589.296, 9012.2)(590.3003, 3630.94)(591.3034, 895.91) FindByMolecularFeature C39 H42 O5 10 C5 H6 Cl O4 [ C5 H6 Cl O4, overall=23.79, db=0.00, mfg=47.58 ] C5 H6 Cl O4 - 164.9961 2.194 23.79 (199.9654, 1705.94)(163.9881, 2568.35)(224.0082, 2026.92) FindByMolecularFeature C5 H6 Cl O4 10 C6 H8 N3 O5 S2 [ C6 H8 N3 O5 S2, overall=23.81, db=0.00, mfg=47.61 ] C6 H8 N3 O5 S2 - 265.9901 2.3268 23.81 (264.9833, 3077.99)(310.9856, 1786.01) FindByMolecularFeature C6 H8 N3 O5 S2 10 C8 H10 Cl O S3 [ C8 H10 Cl O S3, overall=23.81, db=0.00, mfg=47.61 ] C8 H10 Cl O S3 - 252.9566 2.2856002 23.81 (251.951, 1803.57)(311.9685, 870.82)(297.955, 1650.0) FindByMolecularFeature C8 H10 Cl O S3 10 C8 H2 O2 [ C8 H2 O2, overall=23.77, db=0.00, mfg=47.55 ] C8 H2 O2 - 130.0091 2.332 23.77 (259.0109, 2727.28)(305.0108, 1526.18)(306.0116, 885.35)(128.9998, 1367.01)(189.0208, 1347.07)(294.9805, 1626.91) FindByMolecularFeature C8 H2 O2 10 C8 H3 N O7 S2 [ C8 H3 N O7 S2, overall=29.68, db=0.00, mfg=59.36 ] C8 H3 N O7 S2 - 288.935 0.8473999 29.68 (323.9075, 1386.7)(287.9271, 6579.63)(288.9303, 1422.45)(333.9328, 2538.29)(334.9297, 893.69) FindByMolecularFeature C8 H3 N O7 S2 10 C9 H7 N5 [ C9 H7 N5, overall=37.51, db=0.00, mfg=75.02 ] C9 H7 N5 - 185.0689 1.3682001 37.51 (415.1346, 751.68)(184.0617, 12135.49)(185.0646, 2007.45) FindByMolecularFeature C9 H7 N5 10 CAY10561 CAY10561 [ C22 H15 Cl2 F N4 O2, overall=53.77, db=53.77, CAS ID=933786-58-4, METLIN ID=45210 ] 933786-58-4 CAY10561 - 502.0578 1.0892999 53.77 (501.0512, 3271.59)(502.0523, 1364.02)(503.049, 1988.43) FindByMolecularFeature C22 H15 Cl2 F N4 O2 10 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=58.96, db=58.96, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ] 162794-84-5 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene - 206.0599 2.7628 58.96 C14092 (411.1087, 1823.79)(241.0297, 1901.15)(242.0432, 512.82)(243.0251, 704.11)(205.0529, 3942.0)(206.0552, 719.4) FindByMolecularFeature C11 H10 O4 10 Cyclohexylsulfamate Cyclohexylsulfamate [ C6 H13 N O3 S, overall=41.23, db=41.23, CAS ID=100-88-9, KEGG ID=C02824, METLIN ID=65844 ] 100-88-9 Cyclohexylsulfamate - 239.0848 0.8752001 41.23 C02824 (477.1617, 6357.34)(478.165, 1390.19)(238.0777, 9038.64)(239.0783, 2344.78) FindByMolecularFeature C6 H13 N O3 S 10 Cytochalasin E Cytochalasin E [ C28 H33 N O7, overall=94.76, db=94.76, CAS ID=36011-19-5, METLIN ID=44249 ] 36011-19-5 Cytochalasin E - 541.2314 0.9204 94.76 (540.224, 16216.39)(541.2279, 4875.45)(542.229, 1702.95) FindByMolecularFeature C28 H33 N O7 10 DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0) DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0) [ C40 H70 O5, overall=89.37, db=89.37, METLIN ID=59143, HMP ID=HMDB07677 ] DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0) - 630.5215 1.0868 89.37 (665.4936, 1283.09)(629.5147, 7175.21)(630.5169, 2718.75)(631.5184, 931.42) FindByMolecularFeature C40 H70 O5 10 HMDB07677 Dihydroxycarteolol M2 -2.9599998 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.75, db=83.75, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 -2.9599998 - 324.1687 2.9599998 83.75 (359.1376, 4130.6)(360.1414, 1672.8)(361.1371, 1852.75)(323.1614, 6551.09)(324.165, 1351.19) FindByMolecularFeature C16 H24 N2 O5 10 Dihydroxycarteolol M2 -3.3618 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=85.42, db=85.42, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 -3.3618 - 324.1685 3.3618 85.42 (359.1373, 3448.34)(360.1393, 910.61)(361.1359, 1395.66)(323.1613, 7441.26)(324.1646, 1420.41) FindByMolecularFeature C16 H24 N2 O5 10 D-Threitol D-Threitol [ C4 H10 O4, overall=52.29, db=52.29, CAS ID=2418-52-2, KEGG ID=C16884, METLIN ID=58213, HMP ID=HMDB04136 ] 2418-52-2 D-Threitol - 122.0604 1.1931 52.29 C16884 (243.1195, 1288.81)(121.0532, 158707.19)(122.0563, 14460.26) FindByMolecularFeature C4 H10 O4 10 HMDB04136 H 182/26 H 182/26 [ C16 H11 Cl2 N O4, overall=36.70, db=36.70, CAS ID=96558-26-8, METLIN ID=2670 ] 96558-26-8 H 182/26 - 397.0085 1.9706001 36.7 (396.0012, 12129.51)(397.0028, 3051.86)(398.0038, 1149.62) FindByMolecularFeature C16 H11 Cl2 N O4 10 Hildgardtene Hildgardtene [ C21 H20 O3, overall=62.60, db=62.60, Lipid ID=LMPK12020282, METLIN ID=47498 ] Hildgardtene - 320.138 2.2116 62.6 (355.1073, 8750.66)(356.1098, 1859.34)(357.1074, 3434.51)(685.271, 741.79)(319.1302, 4735.96)(320.1322, 1211.52) FindByMolecularFeature C21 H20 O3 10 LMPK12020282 Inosine Inosine [ C10 H12 N4 O5, overall=94.18, db=94.18, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ] 58-63-9 Inosine - 268.0806 3.1448998 94.18 C00294 (267.0736, 14482.35)(268.0769, 1950.99)(269.0768, 809.27) FindByMolecularFeature C10 H12 N4 O5 10 HMDB00195 iPF2?-IV iPF2?-IV [ C20 H34 O5, overall=89.43, db=89.43, CAS ID=331962-00-6, METLIN ID=45675 ] 331962-00-6 iPF2?-IV - 354.2403 1.286 89.43 (389.206, 855.29)(753.4748, 1107.1)(353.2329, 17028.72)(354.2361, 3708.34)(355.2458, 1168.72) FindByMolecularFeature C20 H34 O5 10 Lauryl hydrogen sulfate -2.4088 Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=74.87, db=74.87, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate -2.4088 - 266.1549 2.4088 74.87 C11166 (591.3191, 673.84)(265.1479, 4649.85)(266.1523, 559.45) FindByMolecularFeature C12 H26 O4 S 10 HMDB05004 L-beta-aspartyl-L-alanine L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=99.40, db=99.40, METLIN ID=62011, HMP ID=HMDB11162 ] L-beta-aspartyl-L-alanine - 204.0746 2.1642 99.4 (239.0446, 16445.78)(240.0497, 1857.26)(241.0426, 5748.13)(242.0523, 513.56)(203.0676, 110191.89)(204.0705, 10183.47)(205.0711, 2214.27)(263.09, 576.37)(443.1149, 739.58) FindByMolecularFeature C7 H12 N2 O5 10 HMDB11162 L-beta-aspartyl-L-alanine -2.2725 L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=81.71, db=81.71, METLIN ID=62011, HMP ID=HMDB11162 ] L-beta-aspartyl-L-alanine -2.2725 - 204.0748 2.2725 81.71 (239.0442, 5555.67)(240.048, 982.83)(241.0421, 2415.82)(203.0677, 3592.15)(204.0674, 1409.91)(205.0699, 1132.32) FindByMolecularFeature C7 H12 N2 O5 10 HMDB11162 Lys Lys Trp Lys Lys Trp [ C23 H36 N6 O4, overall=72.98, db=72.98, METLIN ID=23569 ] Lys Lys Trp - 460.2795 1.2626 72.98 (459.2722, 4437.75)(460.2768, 1660.86)(461.2776, 960.91) FindByMolecularFeature C23 H36 N6 O4 10 Minosaminomycin Minosaminomycin [ C25 H46 N8 O10, overall=65.68, db=65.68, CAS ID=51746-09-9, KEGG ID=C17969, METLIN ID=71965 ] 51746-09-9 Minosaminomycin - 618.3379 1.5194 65.68 C17969 (653.3028, 1001.14)(617.3313, 9845.97)(618.3345, 3533.95)(619.3376, 1138.5) FindByMolecularFeature C25 H46 N8 O10 10 Phorate Phorate [ C7 H17 O2 P S3, overall=46.75, db=46.75, CAS ID=298-02-2, KEGG ID=C18690, METLIN ID=44563 ] 298-02-2 Phorate - 260.0152 2.2054 46.75 C18690 (294.9844, 1171.27)(259.0095, 3510.33)(305.0115, 3961.27) FindByMolecularFeature C7 H17 O2 P S3 10 Pregna-4,16-diene-3,11,20-trione -1.1098 Pregna-4,16-diene-3,11,20-trione [ C21 H26 O3, overall=64.33, db=64.33, KEGG ID=C15146, METLIN ID=70636 ] Pregna-4,16-diene-3,11,20-trione -1.1098 - 326.1915 1.1098 64.33 C15146 (361.162, 818.34)(325.1843, 47852.98)(326.1877, 11558.86)(327.1839, 4145.94)(328.182, 631.92)(385.2043, 594.18) FindByMolecularFeature C21 H26 O3 10 Thiodiacetic acid -1.7196001 Thiodiacetic acid [ C4 H6 O4 S, overall=83.26, db=83.26, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid -1.7196001 - 210.0198 1.7196001 83.26 C14872 (209.0125, 8702.34)(210.0163, 1013.07)(211.0198, 545.6) FindByMolecularFeature C4 H6 O4 S 10 Thiodiacetic acid sulfoxide -2.2310998 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=55.45, db=55.45, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -2.2310998 - 165.9923 2.2310998 55.45 C14873 (164.9849, 3977.27)(165.9862, 1037.15)(166.9834, 1063.11)(366.9504, 633.32) FindByMolecularFeature C4 H6 O5 S 10 TRIM TRIM [ C10 H7 F3 N2, overall=79.48, db=79.48, CAS ID=25371-96-4, METLIN ID=64871 ] 25371-96-4 TRIM - 212.0549 1.3096001 79.48 (211.0475, 29770.2)(212.0508, 3007.39)(257.0491, 614.35) FindByMolecularFeature C10 H7 F3 N2 10 Val His Trp Val His Trp [ C22 H28 N6 O4, overall=71.78, db=71.78, METLIN ID=22592 ] Val His Trp - 486.2182 1.2134 71.78 (485.2156, 7303.21)(486.2198, 2531.71) FindByMolecularFeature C22 H28 N6 O4 10 Wightin Wightin [ C18 H16 O7, overall=42.17, db=42.17, Lipid ID=LMPK12111307, METLIN ID=49731 ] Wightin - 344.0874 2.3999999 42.17 (379.0601, 751.09)(343.0801, 11082.64)(344.0857, 2413.71)(345.0801, 2087.81)(346.0815, 646.13)(347.0956, 0.0) FindByMolecularFeature C18 H16 O7 10 LMPK12111307 (+)-Eudesmin -0.9653334 (+)-Eudesmin [ C22 H26 O6, overall=73.60, db=73.60, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -0.9653334 - 386.1759 0.9653334 73.6 C10561 (385.1687, 13161.33)(386.1723, 3063.04)(387.1732, 1168.91)(445.1902, 1146.23) FindByMolecularFeature C22 H26 O6 9 (R)-Lactate (R)-Lactate [ C3 H6 O3, overall=47.57, db=47.57, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ] 10326-41-7 (R)-Lactate - 90.0316 2.7883334 47.57 C00256 (179.056, 3929.35)(225.0617, 2566.04)(89.0245, 4024.29) FindByMolecularFeature C3 H6 O3 9 ?,?-Trehalose ?,?-Trehalose [ C12 H22 O11, overall=96.35, db=96.35, CAS ID=99-20-7, KEGG ID=C01083, METLIN ID=3479 ] 99-20-7 ?,?-Trehalose - 342.116 5.7026663 96.35 C01083 (341.1088, 14623.64)(342.1124, 2005.16)(343.112, 887.71)(387.1131, 903.08) FindByMolecularFeature C12 H22 O11 9 1156.466@5.6889997 1156.466@5.6889997 - 1156.466 5.6889997 (1155.4601, 3046.11)(1156.4675, 544.05)(1201.4552, 1494.55) FindByMolecularFeature 9 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=51.59, db=51.59, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid - 328.2228 1.2801112 51.59 (327.2155, 4112.9)(328.2194, 1461.25)(387.2391, 987.79) FindByMolecularFeature C18 H32 O5 9 1201.7905@5.6728883 1201.7905@5.6728883 - 1201.7905 5.6728883 (1200.7827, 7621.47)(1201.785, 1858.84)(1202.7759, 911.57)(1246.7802, 1668.22) FindByMolecularFeature 9 1224.4543@5.691 1224.4543@5.691 - 1224.4543 5.691 (1223.4464, 2831.4)(1224.4481, 854.84)(1269.4456, 1519.93) FindByMolecularFeature 9 126.9537@2.2184446 126.9537@2.2184446 - 126.9537 2.2184446 (125.9466, 4322.54)(126.947, 1307.85)(127.9446, 1703.79) FindByMolecularFeature 9 1372.539@2.2637777 1372.539@2.2637777 - 1372.539 2.2637777 (1371.5316, 1269.34)(1372.5312, 1479.44)(1373.5312, 1138.18)(1431.5427, 653.2)(1417.5374, 940.72) FindByMolecularFeature 9 1374.04@2.3076668 1374.04@2.3076668 - 1374.04 2.3076668 (1373.035, 1098.75)(1374.033, 1604.22)(1375.029, 663.39) FindByMolecularFeature 9 1413.0446@2.2667778 1413.0446@2.2667778 - 1413.0446 2.2667778 (1412.032, 706.66)(1413.0347, 1057.52)(1414.0336, 1177.71)(1415.0367, 721.22)(1416.0286, 389.49)(1458.0337, 622.45) FindByMolecularFeature 9 1413.2925@2.2424443 1413.2925@2.2424443 - 1413.2925 2.2424443 (1412.2833, 1029.78)(1413.2815, 1196.19)(1414.2869, 910.06)(1415.2756, 883.06) FindByMolecularFeature 9 1460.423@5.690889 1460.423@5.690889 - 1460.423 5.690889 (1495.398, 2171.66)(1496.4004, 909.32)(1459.4141, 817.22)(1460.4141, 671.31)(1505.4084, 902.11) FindByMolecularFeature 9 1569.0638@5.6927776 1569.0638@5.6927776 - 1569.0638 5.6927776 (1568.0566, 2012.2)(1569.0571, 987.41)(1614.0494, 1077.47) FindByMolecularFeature 9 1614.389@5.6947775 1614.389@5.6947775 - 1614.389 5.6947775 (1613.3822, 1644.84)(1614.3782, 1076.49)(1659.3749, 1196.42) FindByMolecularFeature 9 17-phenoxy trinor PGF2? ethyl amide 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=77.56, db=77.56, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide - 477.2695 1.3383334 77.56 (476.2623, 8172.29)(477.2664, 2509.51)(478.267, 779.79) FindByMolecularFeature C25 H37 N O5 9 203.9368@0.9165555 203.9368@0.9165555 - 203.9368 0.9165555 (202.9297, 5468.62)(203.9339, 1977.13)(204.9328, 5482.91)(205.9343, 755.92) FindByMolecularFeature 9 222.8508@2.1146667 222.8508@2.1146667 - 222.8508 2.1146667 (257.8197, 10599.56)(258.8247, 1081.14)(259.8173, 4180.63)(260.8241, 407.44)(221.8489, 4709.08)(222.8504, 1147.41)(223.8486, 3101.96)(267.8515, 937.3) FindByMolecularFeature 9 3,3'-Dimethoxybenzidine 3,3'-Dimethoxybenzidine [ C14 H16 N2 O2, overall=79.46, db=79.46, CAS ID=119-90-4, KEGG ID=C19231, METLIN ID=72954 ] 119-90-4 3,3'-Dimethoxybenzidine - 258.1378 2.2698889 79.46 C19231 (257.1305, 2978.09)(258.1352, 930.61)(259.1188, 1142.14)(303.1345, 7605.36)(304.1381, 1764.04) FindByMolecularFeature C14 H16 N2 O2 9 3,6-dioxo-decanoic acid 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=74.66, db=74.66, METLIN ID=35769 ] 3,6-dioxo-decanoic acid - 200.1046 1.2525555 74.66 (199.0973, 12866.45)(200.1003, 2351.25) FindByMolecularFeature C10 H16 O4 9 370.1338@2.4248886 370.1338@2.4248886 - 370.1338 2.4248886 (369.1266, 2700.6)(370.1352, 1158.47)(371.1363, 7127.72)(372.1377, 1071.48)(373.1361, 2590.92) FindByMolecularFeature 9 3-Furoic acid 3-Furoic acid [ C5 H4 O3, overall=84.92, db=84.92, CAS ID=488-93-7, METLIN ID=5433, HMP ID=HMDB00444 ] 488-93-7 3-Furoic acid - 112.0161 6.066 84.92 (111.009, 3930.52)(171.0333, 690.36)(157.0142, 14371.29)(158.0163, 1094.54) FindByMolecularFeature C5 H4 O3 9 HMDB00444 4-Sulfobenzyl alcohol 4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=98.25, db=98.25, KEGG ID=C06678, METLIN ID=66489 ] 4-Sulfobenzyl alcohol - 188.0143 0.7756666 98.25 C06678 (187.007, 63593.45)(188.0105, 5956.31)(189.0054, 2563.84) FindByMolecularFeature C7 H8 O4 S 9 5?-Cyprinolsulfate 5?-Cyprinolsulfate [ C27 H48 O8 S, overall=62.39, db=62.39, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ] 5?-Cyprinolsulfate - 532.3053 1.4928889 62.39 C05468 (531.2981, 4091.24)(532.303, 1374.72)(533.3072, 1439.17) FindByMolecularFeature C27 H48 O8 S 9 LMST05020004 5-Acetylamino-6-formylamino-3-methyluracil 5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=83.53, db=83.53, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ] 5-Acetylamino-6-formylamino-3-methyluracil - 226.0701 1.7125555 83.53 C16365 (225.0628, 16268.82)(226.0666, 1987.61) FindByMolecularFeature C8 H10 N4 O4 9 HMDB11105 5-Methyl-2-furaldehyde -1.1259999 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=69.84, db=69.84, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde -1.1259999 - 110.0368 1.1259999 69.84 C11115 (219.0669, 985.73)(109.0297, 12543.87)(110.0319, 1809.07)(155.0361, 577.15) FindByMolecularFeature C6 H6 O2 9 617.761@5.7722225 617.761@5.7722225 - 617.761 5.7722225 (1234.5222, 863.88)(1294.5251, 655.29)(616.7526, 4350.64)(617.7567, 667.81)(618.7542, 1884.42)(1270.4911, 652.86) FindByMolecularFeature 9 781.5309@1.1096667 781.5309@1.1096667 - 781.5309 1.1096667 (780.5236, 5431.86)(781.546, 4974.63)(782.5494, 2279.06) FindByMolecularFeature 9 8-Dimethylallyllisetin 8-Dimethylallyllisetin [ C26 H26 O7, overall=52.66, db=52.66, Lipid ID=LMPK12160008, METLIN ID=53187 ] 8-Dimethylallyllisetin - 496.1763 7.3444443 52.66 (495.1698, 4093.38)(496.1715, 2024.9)(497.1695, 1038.2) FindByMolecularFeature C26 H26 O7 9 LMPK12160008 946.518@2.2936668 946.518@2.2936668 - 946.518 2.2936668 (945.5137, 1720.11)(946.5107, 1358.78) FindByMolecularFeature 9 Acetic acid Acetic acid [ C2 H4 O2, overall=68.50, db=68.50, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ] 64-19-7 Acetic acid - 60.0211 2.8979998 68.5 C00033 (179.0561, 3909.55)(180.0599, 644.96)(59.0138, 3730.93) FindByMolecularFeature C2 H4 O2 9 HMDB00042 LMFA01010002 Bisindolylmaleimide I Bisindolylmaleimide I [ C25 H24 N4 O2, overall=76.85, db=76.85, CAS ID=133052-90-1, KEGG ID=C11238, METLIN ID=45523 ] 133052-90-1 Bisindolylmaleimide I - 412.1909 0.93011105 76.85 C11238 (411.1837, 5340.03)(412.1861, 1749.32) FindByMolecularFeature C25 H24 N4 O2 9 C14 H19 Cl N4 O S4 [ C14 H19 Cl N4 O S4, overall=39.49, db=0.00, mfg=78.99 ] C14 H19 Cl N4 O S4 - 422.0112 1.4272221 39.49 (456.9797, 2528.58)(421.0043, 1665.39)(422.0059, 866.59)(423.0018, 1526.38)(467.0122, 3725.05)(468.0143, 1187.65)(469.0079, 2092.52) FindByMolecularFeature C14 H19 Cl N4 O S4 9 C14 H20 N10 O3 S3 [ C14 H20 N10 O3 S3, overall=48.21, db=0.00, mfg=96.42 ] C14 H20 N10 O3 S3 - 472.087 2.8968887 48.21 (507.0562, 1857.79)(471.0814, 5320.14)(472.0828, 1125.19)(473.0796, 871.04) FindByMolecularFeature C14 H20 N10 O3 S3 9 C14 H6 N7 S4 [ C14 H6 N7 S4, overall=46.76, db=0.00, mfg=93.52 ] C14 H6 N7 S4 - 399.9558 2.1923332 46.76 (398.9489, 3304.57)(399.9501, 622.7)(400.9476, 601.23) FindByMolecularFeature C14 H6 N7 S4 9 C15 H26 O5 [ C15 H26 O5, overall=49.43, db=0.00, mfg=98.86 ] C15 H26 O5 - 286.1777 1.6311111 49.43 (321.1456, 3332.9)(285.1705, 50313.98)(286.1738, 9319.3)(287.1766, 1375.1)(331.1747, 1228.17) FindByMolecularFeature C15 H26 O5 9 C15 H3 N S2 [ C15 H3 N S2, overall=45.21, db=0.00, mfg=90.41 ] C15 H3 N S2 - 260.9699 1.1267776 45.21 (259.9624, 7384.63)(260.9641, 1524.01)(261.9604, 838.33) FindByMolecularFeature C15 H3 N S2 9 C16 H37 Cl N8 [ C16 H37 Cl N8, overall=41.77, db=0.00, mfg=83.53 ] C16 H37 Cl N8 - 376.2823 1.1173334 41.77 (411.2491, 682.35)(375.2743, 4011.61)(376.2771, 1037.08)(377.2748, 1415.85)(435.2992, 683.2) FindByMolecularFeature C16 H37 Cl N8 9 C17 H18 Cl2 N2 O S5 [ C17 H18 Cl2 N2 O S5, overall=46.86, db=0.00, mfg=93.72 ] C17 H18 Cl2 N2 O S5 - 495.9392 1.4262221 46.86 (530.9086, 13533.02)(531.9121, 3745.73)(532.9089, 15657.54)(533.9247, 5124.15)(494.9323, 9709.41)(495.9349, 2380.67)(496.9302, 8146.01)(497.9311, 2423.06)(498.9274, 3068.27)(554.9526, 1329.4)(555.9521, 819.1)(556.9492, 2255.52)(557.9518, 1231.83)(558.9473, 2058.38)(540.9369, 20161.39)(541.9364, 6453.67)(542.9347, 13367.88)(543.9366, 3574.04)(544.9336, 4111.1)(545.9342, 749.33)(546.932, 683.87) FindByMolecularFeature C17 H18 Cl2 N2 O S5 9 C17 H19 N14 O3 S [ C17 H19 N14 O3 S, overall=47.91, db=0.00, mfg=95.82 ] C17 H19 N14 O3 S - 499.1482 0.9106667 47.91 (498.141, 11106.27)(499.1421, 2461.43)(500.1393, 1085.75) FindByMolecularFeature C17 H19 N14 O3 S 9 C17 H25 Cl3 O11 S [ C17 H25 Cl3 O11 S, overall=49.40, db=0.00, mfg=98.79 ] C17 H25 Cl3 O11 S - 542.0135 1.4273332 49.4 (541.0062, 20550.99)(542.0086, 4187.07)(543.0033, 21218.72)(544.0058, 3860.53)(545.0002, 7919.07)(546.0042, 1009.22)(546.9969, 1164.52)(587.0157, 12094.39)(588.0188, 2639.0)(589.0132, 12046.46)(590.017, 2591.43)(591.0107, 4898.73)(592.0147, 885.5)(593.0133, 795.39) FindByMolecularFeature C17 H25 Cl3 O11 S 9 C17 H3 N3 O6 [ C17 H3 N3 O6, overall=46.74, db=0.00, mfg=93.48 ] C17 H3 N3 O6 - 345.0021 7.766556 46.74 (343.9948, 65544.56)(344.9979, 9405.55)(345.9992, 1838.0) FindByMolecularFeature C17 H3 N3 O6 9 C17 H7 Cl O18 -1.12 [ C17 H7 Cl O18, overall=44.50, db=0.00, mfg=89.01 ] C17 H7 Cl O18 -1.12 - 533.9325 1.12 44.5 (532.9252, 8105.18)(533.9291, 889.29)(534.9225, 3109.16)(535.9234, 525.37) FindByMolecularFeature C17 H7 Cl O18 9 C18 H Cl O3 [ C18 H Cl O3, overall=30.33, db=0.00, mfg=60.67 ] C18 H Cl O3 - 299.9594 2.3625555 30.33 (598.9155, 660.59)(298.9512, 3246.18)(299.9528, 1067.88)(300.9567, 1608.03)(344.9565, 772.34) FindByMolecularFeature C18 H Cl O3 9 C19 H14 Cl3 N S5 [ C19 H14 Cl3 N S5, overall=36.48, db=0.00, mfg=72.96 ] C19 H14 Cl3 N S5 - 520.8789 1.4278889 36.48 (555.8475, 2595.29)(556.8518, 711.5)(557.8454, 4747.22)(558.8518, 884.79)(559.8441, 3828.33)(560.848, 668.8)(519.8736, 3121.96)(520.8792, 1016.05)(521.8697, 4579.71)(522.8775, 659.07)(523.8672, 2963.7) FindByMolecularFeature C19 H14 Cl3 N S5 9 C21 H2 O15 S5 [ C21 H2 O15 S5, overall=43.22, db=0.00, mfg=86.44 ] C21 H2 O15 S5 - 653.8006 5.7678885 43.22 (652.7939, 3833.93)(653.7968, 794.63)(654.7907, 1068.76) FindByMolecularFeature C21 H2 O15 S5 9 C27 H20 O3 [ C27 H20 O3, overall=34.00, db=0.00, mfg=67.99 ] C27 H20 O3 - 392.1446 2.4094443 34 (391.1364, 5454.58)(392.1338, 1393.96) FindByMolecularFeature C27 H20 O3 9 C30 H42 Cl2 N12 S [ C30 H42 Cl2 N12 S, overall=36.82, db=0.00, mfg=73.63 ] C30 H42 Cl2 N12 S - 672.2747 2.1108887 36.82 (671.2695, 1444.36)(672.27, 747.16)(673.2669, 1502.01)(674.2642, 524.78) FindByMolecularFeature C30 H42 Cl2 N12 S 9 C32 H37 O4 S3 [ C32 H37 O4 S3, overall=38.13, db=0.00, mfg=76.27 ] C32 H37 O4 S3 - 581.1863 1.1166667 38.13 (580.1782, 3001.86)(581.181, 1683.98)(582.1757, 1020.25)(626.1846, 4221.7)(627.182, 2193.78)(628.1812, 989.84) FindByMolecularFeature C32 H37 O4 S3 9 C33 H18 Cl N16 O11 S3 [ C33 H18 Cl N16 O11 S3, overall=33.97, db=0.00, mfg=67.94 ] C33 H18 Cl N16 O11 S3 - 945.0209 2.319111 33.97 (944.0132, 2233.64)(945.0104, 1441.52)(946.0104, 2030.44)(947.0038, 464.14) FindByMolecularFeature C33 H18 Cl N16 O11 S3 9 C34 H31 N O8 S [ C34 H31 N O8 S, overall=48.95, db=0.00, mfg=97.91 ] C34 H31 N O8 S - 613.1765 1.1223332 48.95 (612.1697, 18029.79)(613.172, 7092.5)(614.1722, 2934.28)(615.1776, 653.21)(672.1966, 1401.35)(658.1747, 4503.41)(659.1766, 2240.65)(660.1771, 778.25) FindByMolecularFeature C34 H31 N O8 S 9 C36 H59 N8 [ C36 H59 N8, overall=36.23, db=0.00, mfg=72.47 ] C36 H59 N8 - 603.486 1.0298889 36.23 (602.4796, 5048.82)(603.4828, 2244.81) FindByMolecularFeature C36 H59 N8 9 C38 H83 Cl2 N20 O3 [ C38 H83 Cl2 N20 O3, overall=37.07, db=0.00, mfg=74.14 ] C38 H83 Cl2 N20 O3 - 937.6338 5.7720003 37.07 (936.6266, 2595.37)(937.6277, 1030.37)(938.6262, 1846.51)(939.6162, 136.95)(940.6219, 571.75) FindByMolecularFeature C38 H83 Cl2 N20 O3 9 C41 H25 N19 O7 [ C41 H25 N19 O7, overall=27.23, db=0.00, mfg=54.45 ] C41 H25 N19 O7 - 895.2132 1.0166667 27.23 (894.2027, 2764.56)(895.2053, 2470.53)(896.2016, 2630.95)(897.201, 1120.4)(954.2329, 1345.85)(955.2305, 861.26) FindByMolecularFeature C41 H25 N19 O7 9 C50 H87 N O14 S2 [ C50 H87 N O14 S2, overall=49.60, db=0.00, mfg=99.21 ] C50 H87 N O14 S2 - 989.5563 1.06 49.6 (988.549, 122392.38)(989.5525, 68966.1)(990.5529, 31103.07)(991.5537, 11261.99)(992.5537, 3190.8)(993.5521, 725.91) FindByMolecularFeature C50 H87 N O14 S2 9 C54 H37 Cl N12 S2 [ C54 H37 Cl N12 S2, overall=40.77, db=0.00, mfg=81.54 ] C54 H37 Cl N12 S2 - 952.2402 1.0134444 40.77 (951.2329, 2269.31)(952.2345, 1720.36)(953.2323, 1900.9)(954.2324, 778.64) FindByMolecularFeature C54 H37 Cl N12 S2 9 C6 H5 Cl S -2.336778 [ C6 H5 Cl S, overall=46.18, db=0.00, mfg=92.35 ] C6 H5 Cl S -2.336778 - 143.98 2.336778 46.18 (178.9493, 2156.32)(142.9727, 12298.54)(143.9787, 623.16)(144.9698, 4022.48) FindByMolecularFeature C6 H5 Cl S 9 C7 H13 Cl N O9 S3 [ C7 H13 Cl N O9 S3, overall=42.01, db=0.00, mfg=84.03 ] C7 H13 Cl N O9 S3 - 385.9427 1.1931111 42.01 (384.9354, 8713.48)(385.9379, 1268.36)(386.9376, 3721.65) FindByMolecularFeature C7 H13 Cl N O9 S3 9 Cefotaxime Cefotaxime [ C16 H17 N5 O7 S2, overall=63.89, db=63.89, CAS ID=63527-52-6, KEGG ID=C06885, METLIN ID=533 ] 63527-52-6 Cefotaxime - 455.0586 1.1113333 63.89 C06885 (454.0513, 2665.69)(455.0513, 1052.03)(456.0468, 1245.01) FindByMolecularFeature C16 H17 N5 O7 S2 9 Cinnavalininate -1.067 Cinnavalininate [ C14 H8 N2 O6, overall=56.67, db=56.67, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ] Cinnavalininate -1.067 - 150.0174 1.067 56.67 C05640 (299.034, 7797.1)(300.0349, 2123.19)(301.0202, 1958.29)(184.9844, 1439.18)(345.0324, 884.34)(149.0095, 6272.31)(150.0119, 1182.34) FindByMolecularFeature C14 H8 N2 O6 9 HMDB04078 Cinncassiol C3 Cinncassiol C3 [ C20 H30 O7, overall=71.69, db=71.69, KEGG ID=C17641, METLIN ID=71837 ] Cinncassiol C3 - 382.1988 1.7936666 71.69 C17641 (381.1915, 4667.81)(382.1957, 1128.1)(383.1941, 810.64) FindByMolecularFeature C20 H30 O7 9 Dichlormid Dichlormid [ C8 H11 Cl2 N O, overall=52.52, db=52.52, CAS ID=37764-25-3, KEGG ID=C18782, METLIN ID=72552 ] 37764-25-3 Dichlormid - 207.0205 4.575222 52.52 C18782 (206.0132, 7972.34)(207.0143, 1267.32)(208.0166, 959.37) FindByMolecularFeature C8 H11 Cl2 N O 9 Doisynoestrol -1.1116666 Doisynoestrol [ C19 H22 O3, overall=56.32, db=56.32, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -1.1116666 - 298.1598 1.1116666 56.32 C15453 (297.1531, 16905.48)(298.1562, 3886.21)(299.1562, 1879.6) FindByMolecularFeature C19 H22 O3 9 Furafylline Furafylline [ C12 H12 N4 O3, overall=69.44, db=69.44, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline - 260.0904 6.056333 69.44 (295.0605, 39724.72)(296.0636, 4310.74)(297.0601, 2802.37)(298.0687, 612.19)(259.0827, 2488.83)(319.1038, 1990.13)(305.0877, 23875.57)(306.0914, 3477.43)(307.095, 1224.85) FindByMolecularFeature C12 H12 N4 O3 9 Ingenol 3,20-dibenzoate Ingenol 3,20-dibenzoate [ C34 H36 O7, overall=78.85, db=78.85, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ] 59086-90-7 Ingenol 3,20-dibenzoate - 556.2464 1.6935555 78.85 C09113 (555.2391, 3556.91)(556.2404, 1246.49)(557.2439, 672.58) FindByMolecularFeature C34 H36 O7 9 Inumakilactone A glycoside Inumakilactone A glycoside [ C24 H30 O13, overall=67.40, db=67.40, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside - 572.1727 1.0544444 67.4 C09114 (571.1667, 13279.12)(572.1706, 4745.52)(573.1657, 2857.08)(574.1595, 745.02) FindByMolecularFeature C24 H30 O13 9 Leupeptin Leupeptin [ C20 H38 N6 O4, overall=68.24, db=68.24, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ] 24365-47-7 Leupeptin - 426.2953 1.1904445 68.24 C01591 (425.2881, 4270.73)(426.2905, 1540.46) FindByMolecularFeature C20 H38 N6 O4 9 Makisterone A Makisterone A [ C28 H46 O7, overall=77.24, db=77.24, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A - 494.3231 1.3667779 77.24 C16874 (493.3162, 4144.13)(494.3199, 1094.56)(553.3363, 1109.1) FindByMolecularFeature C28 H46 O7 9 Methanesulfonic acid Methanesulfonic acid [ C H4 O3 S, overall=47.37, db=47.37, CAS ID=75-75-2, KEGG ID=C11145, METLIN ID=68873 ] 75-75-2 Methanesulfonic acid - 95.9882 2.3561113 47.37 C11145 (94.9808, 7057.82)(95.9782, 1235.91)(226.9461, 746.01) FindByMolecularFeature C H4 O3 S 9 MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd [ C28 H42 O4, overall=69.75, db=69.75, Lipid ID=LMST03020591, METLIN ID=42519 ] MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd - 442.3102 1.1121111 69.75 (441.3017, 2170.37)(442.3044, 379.82)(443.3049, 318.04)(487.308, 1198.63) FindByMolecularFeature C28 H42 O4 9 LMST03020591 MRE-269 MRE-269 [ C25 H29 N3 O3, overall=45.84, db=45.84, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 - 419.2204 1.3256668 45.84 (454.1898, 2301.94)(455.193, 1055.37)(456.1948, 1397.75)(418.2131, 3418.87)(419.2295, 1243.74)(464.2186, 2543.11)(465.2177, 981.76) FindByMolecularFeature C25 H29 N3 O3 9 Nabam Nabam [ C4 H8 N2 S4, overall=55.98, db=55.98, CAS ID=142-59-6, KEGG ID=C18748, METLIN ID=72522 ] 142-59-6 Nabam - 211.9571 13.390888 55.98 C18748 (210.9497, 3548.95)(211.9523, 972.06)(212.9512, 988.71)(270.9699, 1071.44) FindByMolecularFeature C4 H8 N2 S4 9 Perindoprilat lactam A Perindoprilat lactam A [ C17 H26 N2 O4, overall=94.08, db=94.08, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A - 322.1889 1.6041111 94.08 (357.1583, 6308.3)(358.1626, 1089.23)(359.1559, 2163.32)(321.1815, 14737.01)(322.1851, 2841.75)(323.1836, 806.85)(367.1847, 862.94) FindByMolecularFeature C17 H26 N2 O4 9 PGD2-dihydroxypropanylamine PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=96.34, db=96.34, Lipid ID=LMFA03010191, METLIN ID=74969 ] PGD2-dihydroxypropanylamine - 471.2828 1.6872222 96.34 (470.2753, 19911.9)(471.2799, 5863.87)(472.2811, 1473.74) FindByMolecularFeature C23 H39 N O6 9 LMFA03010191 Quinoline-3-carboxamides Quinoline-3-carboxamides [ C21 H14 F N3 O2, overall=64.00, db=64.00, KEGG ID=C11694, METLIN ID=69160 ] Quinoline-3-carboxamides - 405.1118 6.060667 64 C11694 (404.1048, 5765.69)(405.1088, 1330.89)(406.1178, 1086.8) FindByMolecularFeature C21 H14 F N3 O2 9 sec-o-Glucosylhamaudol sec-o-Glucosylhamaudol [ C21 H26 O10, overall=77.30, db=77.30, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol - 498.174 2.0482223 77.3 C17484 (497.1668, 6972.75)(498.1702, 2523.36)(499.1666, 908.32) FindByMolecularFeature C21 H26 O10 9 Ser-Asp-OH Ser-Asp-OH [ C13 H14 N2 O9, overall=63.03, db=63.03, METLIN ID=65043 ] Ser-Asp-OH - 342.0721 2.1081111 63.03 (341.0642, 10039.76)(342.0684, 1466.89)(343.0661, 3200.09)(401.0829, 1097.21) FindByMolecularFeature C13 H14 N2 O9 9 Shihunine Shihunine [ C12 H13 N O2, overall=85.02, db=85.02, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ] 12/3/4031 Shihunine - 249.1003 3.1607778 85.02 C10615 (248.0927, 22769.74)(249.097, 3433.68) FindByMolecularFeature C12 H13 N O2 9 Testosterone sulfate -0.9498889 Testosterone sulfate [ C19 H28 O5 S, overall=72.38, db=72.38, Lipid ID=LMST05020032, CAS ID=651-45-6, KEGG ID=C00535, METLIN ID=3558, HMP ID=HMDB02833 ] 651-45-6 Testosterone sulfate -0.9498889 - 368.1654 0.9498889 72.38 C00535 (367.1577, 7916.56)(368.1612, 1759.35)(427.18, 6493.78)(428.1828, 1742.72) FindByMolecularFeature C19 H28 O5 S 9 HMDB02833 LMST05020032 Thiodiacetic acid sulfoxide -1.5762222 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=91.20, db=91.20, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.5762222 - 226.0149 1.5762222 91.2 C14873 (225.0076, 23905.34)(226.0105, 2220.69)(227.012, 1424.55) FindByMolecularFeature C4 H6 O5 S 9 Triacetin Triacetin [ C9 H14 O6, overall=98.60, db=98.60, Lipid ID=LMGL03012615, CAS ID=102-76-1, METLIN ID=44144 ] 102-76-1 Triacetin - 218.0795 6.0467777 98.6 (217.0719, 27464.95)(218.0752, 3238.69)(219.0766, 800.06)(277.0928, 869.26) FindByMolecularFeature C9 H14 O6 9 LMGL03012615 Unoprostone isopropyl ester Unoprostone isopropyl ester [ C25 H44 O5, overall=63.73, db=63.73, CAS ID=120373-24-2, METLIN ID=45687 ] 120373-24-2 Unoprostone isopropyl ester - 470.3236 1.381 63.73 (469.3159, 3113.19)(470.3187, 1235.77)(471.3282, 1109.19) FindByMolecularFeature C25 H44 O5 9 Zapotinin Zapotinin [ C18 H16 O6, overall=99.62, db=99.62, Lipid ID=LMPK12110090, METLIN ID=48526 ] Zapotinin - 328.0948 1.7125555 99.62 (655.1815, 888.03)(327.0874, 41969.55)(328.0907, 8313.24)(329.0949, 939.85)(387.1094, 732.77) FindByMolecularFeature C18 H16 O6 9 LMPK12110090 (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=97.09, db=97.09, Lipid ID=LMST05040006, METLIN ID=57992 ] (25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine - 557.338 3.650875 97.09 (556.3306, 17345.5)(557.3338, 6002.67)(558.3348, 2149.83)(559.3365, 234.87) FindByMolecularFeature C29 H51 N O7 S 8 LMST05040006 (ѩ8-gingerol -1.1225 (ѩ8-gingerol [ C19 H30 O4, overall=66.50, db=66.50, CAS ID=77398-92-6, METLIN ID=84966 ] 77398-92-6 (ѩ8-gingerol -1.1225 - 322.2152 1.1225 66.5 (357.1839, 1417.36)(321.207, 4109.4)(322.2094, 1021.04)(367.2143, 6096.88)(368.2169, 1825.11) FindByMolecularFeature C19 H30 O4 8 (ѩ-Goniothalesdiol (ѩ-Goniothalesdiol [ C14 H18 O5, overall=69.95, db=69.95, CAS ID=204975-45-1, METLIN ID=44860 ] 204975-45-1 (ѩ-Goniothalesdiol - 266.1129 1.6430001 69.95 (531.2177, 716.57)(301.0844, 1021.43)(265.1059, 10756.03)(266.1093, 1757.53) FindByMolecularFeature C14 H18 O5 8 (ѩ-Ibuprofen (ѩ-Ibuprofen [ C13 H18 O2, overall=82.13, db=82.13, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ] 15687-27-1 (ѩ-Ibuprofen - 252.136 1.167625 82.13 C01588 (251.1292, 9720.32)(252.1325, 1884.55) FindByMolecularFeature C13 H18 O2 8 HMDB01925 1,1,2-Triphenylpropane 1,1,2-Triphenylpropane [ C21 H20, overall=76.00, db=76.00, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ] 94871-36-0 1,1,2-Triphenylpropane - 318.162 1.06175 76 C14278 (317.1545, 3454.29)(318.1574, 1067.93) FindByMolecularFeature C21 H20 8 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=15.49, db=15.49, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999 - 320.1988 1.5554999 15.49 C09685 (319.1905, 6158.64)(320.1942, 1293.72)(321.1816, 5301.6)(365.1988, 1002.77) FindByMolecularFeature C19 H28 O4 8 1235.7843@5.7088747 1235.7843@5.7088747 - 1235.7843 5.7088747 (1234.7762, 4221.98)(1235.7806, 1217.04) FindByMolecularFeature 8 1276.7866@5.6928744 1276.7866@5.6928744 - 1276.7866 5.6928744 (1275.779, 2439.85)(1276.768, 1554.47) FindByMolecularFeature 8 1315.1003@5.69075 1315.1003@5.69075 - 1315.1003 5.69075 (1314.0978, 2818.09)(1315.0997, 872.21)(1360.0879, 1587.11) FindByMolecularFeature 8 1324.7856@5.6936255 1324.7856@5.6936255 - 1324.7856 5.6936255 (1359.7559, 1843.34)(1360.7596, 1017.14)(1323.7743, 1103.75) FindByMolecularFeature 8 1373.04@2.206875 1373.04@2.206875 - 1373.04 2.206875 (1372.0327, 1270.11)(1373.0322, 1544.96)(1374.0352, 838.22)(1418.041, 667.04) FindByMolecularFeature 8 1399.5435@2.340375 1399.5435@2.340375 - 1399.5435 2.340375 (1398.5361, 1266.84)(1399.5342, 1619.48)(1400.5293, 1694.6)(1401.5232, 1219.28)(1402.5289, 1063.6) FindByMolecularFeature 8 1402.0378@2.33525 1402.0378@2.33525 - 1402.0378 2.33525 (1401.0309, 1320.09)(1402.0298, 1582.43)(1403.0331, 766.95)(1447.0299, 871.21) FindByMolecularFeature 8 1410.4205@5.694875 1410.4205@5.694875 - 1410.4205 5.694875 (1409.4186, 2215.58)(1410.4135, 987.94)(1455.4124, 1532.41) FindByMolecularFeature 8 1410.7885@2.2432501 1410.7885@2.2432501 - 1410.7885 2.2432501 (1409.7935, 969.61)(1410.7932, 818.6)(1411.783, 1649.65)(1412.7848, 1257.55)(1413.7826, 1264.58) FindByMolecularFeature 8 1414.0446@2.3295 1414.0446@2.3295 - 1414.0446 2.3295 (1413.0374, 814.27)(1414.031, 1168.37)(1415.0302, 1141.51)(1416.0331, 1280.49) FindByMolecularFeature 8 1415.0394@2.275375 1415.0394@2.275375 - 1415.0394 2.275375 (1414.0322, 1607.75)(1415.0272, 999.19)(1416.035, 1241.16)(1417.0272, 379.95) FindByMolecularFeature 8 1415.0999@5.695625 1415.0999@5.695625 - 1415.0999 5.695625 (1450.0702, 2610.97)(1451.0739, 1129.07)(1414.088, 1397.42) FindByMolecularFeature 8 1419.7693@5.69475 1419.7693@5.69475 - 1419.7693 5.69475 (1454.7407, 2217.25)(1455.7391, 1276.01)(1418.7594, 1284.74) FindByMolecularFeature 8 1429.0405@2.3315 1429.0405@2.3315 - 1429.0405 2.3315 (1428.0305, 1264.94)(1429.0356, 1144.49)(1430.0367, 929.6) FindByMolecularFeature 8 1496.7365@5.6916246 1496.7365@5.6916246 - 1496.7365 5.6916246 (1495.7289, 1567.43)(1496.734, 936.31)(1497.7365, 1074.04) FindByMolecularFeature 8 1528.4128@5.6902504 1528.4128@5.6902504 - 1528.4128 5.6902504 (1563.3838, 1943.84)(1564.3824, 881.33)(1527.4011, 1323.93) FindByMolecularFeature 8 1551.0742@5.6925 1551.0742@5.6925 - 1551.0742 5.6925 (1586.0427, 1857.01)(1587.0538, 869.71)(1550.0604, 1059.14) FindByMolecularFeature 8 1573.7365@5.6936245 1573.7365@5.6936245 - 1573.7365 5.6936245 (1608.7064, 3341.78)(1609.7108, 1677.52)(1572.7231, 873.95)(1573.7103, 574.88)(1618.7173, 774.85) FindByMolecularFeature 8 1632.7137@5.6935 1632.7137@5.6935 - 1632.7137 5.6935 (1631.7041, 1821.93)(1632.71, 1009.42)(1677.7026, 1165.67) FindByMolecularFeature 8 19-hydroxy-Resolvin E1 -1.456125 19-hydroxy-Resolvin E1 [ C20 H30 O6, overall=95.91, db=95.91, Lipid ID=LMFA03070045, METLIN ID=75045 ] 19-hydroxy-Resolvin E1 -1.456125 - 366.204 1.456125 95.91 (401.1726, 880.71)(365.1964, 12092.95)(366.1996, 2571.58)(367.194, 285.26) FindByMolecularFeature C20 H30 O6 8 LMFA03070045 1-Nitro-5,6-dihydroxy-dihydronaphthalene 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=99.79, db=99.79, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene - 207.0531 1.6007501 99.79 C14801 (413.0969, 660.78)(242.0229, 2012.12)(206.046, 130633.48)(207.0492, 15736.26)(208.0512, 2140.51) FindByMolecularFeature C10 H9 N O4 8 2,4-DP 2,4-DP [ C9 H8 Cl2 O3, overall=46.64, db=46.64, CAS ID=120-36-5, KEGG ID=C11020, METLIN ID=68777 ] 120-36-5 2,4-DP - 279.9886 2.774875 46.64 C11020 (278.9813, 13147.06)(279.9828, 2853.61)(280.9834, 1086.19) FindByMolecularFeature C9 H8 Cl2 O3 8 20-hydroxy-PGE2 -2.22825 20-hydroxy-PGE2 [ C20 H32 O6, overall=80.48, db=80.48, Lipid ID=LMFA03010014, METLIN ID=36096 ] 20-hydroxy-PGE2 -2.22825 - 368.2202 2.22825 80.48 (403.1895, 3532.22)(404.1933, 1048.95)(405.1871, 1025.27)(367.2127, 10008.58)(368.2162, 2599.95) FindByMolecularFeature C20 H32 O6 8 LMFA03010014 256.8298@2.143375 256.8298@2.143375 - 256.8298 2.143375 (255.8225, 10084.33)(256.8292, 1037.76)(257.8193, 9996.19)(258.823, 229.4)(259.8172, 3477.38)(301.8271, 2763.18) FindByMolecularFeature 8 2'-Deoxyuridine -2.391375 2'-Deoxyuridine [ C9 H12 N2 O5, overall=62.06, db=62.06, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine -2.391375 - 274.0819 2.391375 62.06 C00526 (273.0746, 42053.84)(274.0777, 5723.62)(275.0722, 14481.35)(276.0772, 2075.99)(277.0745, 1071.63) FindByMolecularFeature C9 H12 N2 O5 8 323.9486@7.23175 323.9486@7.23175 - 323.9486 7.23175 (322.9411, 8405.91)(323.9419, 3175.87)(324.9394, 3262.05) FindByMolecularFeature 8 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide [ C8 H5 Cl N2 O4 S, overall=70.20, db=70.20, CAS ID=51264-26-7, METLIN ID=1994 ] 51264-26-7 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide - 259.966 3.3395002 70.2 (258.9586, 8810.13)(259.9624, 1415.29)(260.9559, 1392.23) FindByMolecularFeature C8 H5 Cl N2 O4 S 8 3-Hydroxybenzyl alcohol 3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=81.30, db=81.30, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ] 620-24-6 3-Hydroxybenzyl alcohol - 124.0523 1.120625 81.3 C03351 (293.1024, 705.89)(123.0452, 13750.43)(124.0485, 1695.24) FindByMolecularFeature C7 H8 O2 8 3-Hydroxybenzyl alcohol -1.3658749 3-Hydroxybenzyl alcohol [ C7 H8 O2, overall=87.26, db=87.26, CAS ID=620-24-6, KEGG ID=C03351, METLIN ID=65960 ] 620-24-6 3-Hydroxybenzyl alcohol -1.3658749 - 124.0524 1.3658749 87.26 C03351 (123.0452, 43562.38)(124.0482, 3757.84)(183.0657, 1602.57)(169.0503, 868.13) FindByMolecularFeature C7 H8 O2 8 3-iodo-hexadecanoic acid 3-iodo-hexadecanoic acid [ C16 H31 I O2, overall=84.52, db=84.52, CAS ID=, METLIN ID=35914 ] 3-iodo-hexadecanoic acid - 428.1403 6.238875 84.52 (427.1326, 35416.39)(428.1367, 6765.27)(429.1385, 1707.42) FindByMolecularFeature C16 H31 I O2 8 4,4'-Dichlorobenzophenone 4,4'-Dichlorobenzophenone [ C13 H8 Cl2 O, overall=53.53, db=53.53, CAS ID=90-98-2, KEGG ID=C06643, METLIN ID=66470 ] 90-98-2 4,4'-Dichlorobenzophenone - 249.993 1.163375 53.53 C06643 (248.9859, 15757.1)(249.9893, 3680.71)(250.9899, 993.24) FindByMolecularFeature C13 H8 Cl2 O 8 4-Aminocatechol 4-Aminocatechol [ C6 H7 N O2, overall=32.24, db=32.24, CAS ID=13047-04-6, KEGG ID=C18351, METLIN ID=72171 ] 13047-04-6 4-Aminocatechol - 125.048 1.366625 32.24 C18351 (124.0404, 1905.66)(184.0618, 9670.42)(185.0555, 2861.76)(285.07, 884.38) FindByMolecularFeature C6 H7 N O2 8 4-Hydroxy-2-quinolone -1.20325 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=86.81, db=86.81, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -1.20325 - 161.0478 1.20325 86.81 C16716 (367.0943, 2064.41)(160.0405, 55749.38)(161.0439, 6498.34)(220.061, 590.9) FindByMolecularFeature C9 H7 N O2 8 4-Hydroxyfurano[2'',3'':6,7]aurone 4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=82.80, db=82.80, Lipid ID=LMPK12130024, METLIN ID=52439 ] 4-Hydroxyfurano[2'',3'':6,7]aurone - 278.0578 2.8882499 82.8 (277.0504, 10176.15)(278.0521, 1424.11)(279.052, 578.61) FindByMolecularFeature C17 H10 O4 8 LMPK12130024 536.2252@1.3383751 536.2252@1.3383751 - 536.2252 1.3383751 (535.2174, 1986.97)(536.2159, 1207.8)(537.215, 1360.47)(538.2189, 247.72) FindByMolecularFeature 8 5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole 5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole [ C13 H19 N4 O12 P, overall=39.74, db=39.74, METLIN ID=6010, HMP ID=HMDB01110 ] 5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole - 514.0972 0.90674996 39.74 (513.09, 6029.59)(514.0968, 2509.13)(515.0973, 1279.15) FindByMolecularFeature C13 H19 N4 O12 P 8 HMDB01110 620.4279@1.3774998 620.4279@1.3774998 - 620.4279 1.3774998 (619.4208, 3264.71)(620.4248, 1266.71)(621.4362, 6430.7)(622.4397, 2581.5)(623.445, 1123.69) FindByMolecularFeature 8 9R,10S,18-trihydroxy-stearic acid 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=84.58, db=84.58, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid - 332.256 1.335125 84.58 (367.2239, 735.83)(331.2488, 14175.58)(332.2521, 2527.44) FindByMolecularFeature C18 H36 O5 8 LMFA02000006 Alfentanil Alfentanil [ C21 H32 N6 O3, overall=92.63, db=92.63, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil - 476.2746 1.684875 92.63 C08005 (475.2673, 8859.77)(476.2707, 2651.52)(477.275, 851.87) FindByMolecularFeature C21 H32 N6 O3 8 Anisole Anisole [ C7 H8 O, overall=83.57, db=83.57, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole - 108.0576 1.2725 83.57 C01403 (261.1119, 528.19)(107.0501, 23727.61)(108.0521, 2096.38)(153.055, 1055.37) FindByMolecularFeature C7 H8 O 8 Arg Trp Arg Arg Trp Arg [ C23 H36 N10 O4, overall=71.26, db=71.26, METLIN ID=22088 ] Arg Trp Arg - 562.2979 1.345 71.26 (561.2905, 2604.68)(562.2935, 1005.28)(563.292, 636.17) FindByMolecularFeature C23 H36 N10 O4 8 Artoindonesianin A Artoindonesianin A [ C35 H38 O7, overall=75.56, db=75.56, Lipid ID=LMPK12111516, METLIN ID=49938 ] Artoindonesianin A - 570.2607 1.6935 75.56 (569.2535, 4015.36)(570.2579, 1557.46)(571.2542, 745.88) FindByMolecularFeature C35 H38 O7 8 LMPK12111516 BAY-60-7550 BAY-60-7550 [ C27 H32 N4 O4, overall=74.91, db=74.91, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 - 522.2503 1.972875 74.91 (521.2435, 6727.99)(522.2456, 2340.22)(523.2453, 919.17) FindByMolecularFeature C27 H32 N4 O4 8 b-Glucose b-Glucose [ C6 H12 O6, overall=93.25, db=93.25, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ] 492-61-5 b-Glucose - 180.0635 2.8125 93.25 C00221 (359.122, 827.86)(215.0329, 18909.81)(216.0346, 1951.44)(217.0303, 6562.46)(218.0347, 533.66)(179.056, 3841.24)(180.057, 954.8)(225.0619, 2674.88) FindByMolecularFeature C6 H12 O6 8 HMDB00516 C10 H4 O4 [ C10 H4 O4, overall=38.29, db=0.00, mfg=76.58 ] C10 H4 O4 - 188.0109 2.1985 38.29 (375.0151, 963.13)(222.9799, 573.45)(187.0032, 2106.78)(247.0258, 1402.8)(233.0088, 6039.36)(234.0171, 800.99) FindByMolecularFeature C10 H4 O4 8 C12 H2 N O2 S5 [ C12 H2 N O2 S5, overall=36.94, db=0.00, mfg=73.87 ] C12 H2 N O2 S5 - 351.8675 6.7027497 36.94 (350.8602, 4885.54)(351.8636, 1036.3)(352.8601, 716.99) FindByMolecularFeature C12 H2 N O2 S5 8 C13 H19 N O6 [ C13 H19 N O6, overall=42.01, db=0.00, mfg=84.01 ] C13 H19 N O6 - 285.1216 1.9553751 42.01 (320.0896, 1357.52)(284.1142, 12187.94)(285.1183, 1978.29) FindByMolecularFeature C13 H19 N O6 8 C13 H9 Cl3 N11 [ C13 H9 Cl3 N11, overall=23.81, db=0.00, mfg=47.62 ] C13 H9 Cl3 N11 - 424.0091 1.4263749 23.81 (847.0093, 870.56)(423.0006, 2230.69)(483.0228, 8534.34)(469.009, 2208.38) FindByMolecularFeature C13 H9 Cl3 N11 8 C15 H6 N O2 S2 [ C15 H6 N O2 S2, overall=42.50, db=0.00, mfg=84.99 ] C15 H6 N O2 S2 - 295.9855 1.9712499 42.5 (294.978, 6530.29)(295.979, 1215.77)(296.9685, 790.99) FindByMolecularFeature C15 H6 N O2 S2 8 C16 H22 N2 O4 -2.228625 [ C16 H22 N2 O4, overall=39.81, db=0.00, mfg=79.63 ] C16 H22 N2 O4 -2.228625 - 306.1576 2.228625 39.81 (341.1257, 1681.63)(305.1505, 8992.92)(306.1542, 2117.76) FindByMolecularFeature C16 H22 N2 O4 8 C16 H3 N S2 -1.6585 [ C16 H3 N S2, overall=25.97, db=0.00, mfg=51.94 ] C16 H3 N S2 -1.6585 - 272.97 1.6585 25.97 (271.9625, 5395.85)(272.9635, 1551.05) FindByMolecularFeature C16 H3 N S2 8 C16 H33 Cl N2 S3 [ C16 H33 Cl N2 S3, overall=42.83, db=0.00, mfg=85.66 ] C16 H33 Cl N2 S3 - 384.1501 2.408 42.83 (383.1429, 3709.42)(384.1459, 962.72)(385.1403, 2109.77)(386.1424, 636.53) FindByMolecularFeature C16 H33 Cl N2 S3 8 C17 H6 N3 O3 S3 [ C17 H6 N3 O3 S3, overall=45.24, db=0.00, mfg=90.47 ] C17 H6 N3 O3 S3 - 395.9629 1.2085 45.24 (394.9493, 6492.38)(395.9517, 1693.67)(396.9494, 1286.36) FindByMolecularFeature C17 H6 N3 O3 S3 8 C18 H25 Cl3 N7 O7 [ C18 H25 Cl3 N7 O7, overall=48.85, db=0.00, mfg=97.70 ] C18 H25 Cl3 N7 O7 - 556.0873 1.4267501 48.85 (555.0801, 10987.6)(556.0835, 2352.18)(557.0777, 10644.95)(558.081, 2353.61)(559.0754, 3933.36)(560.0781, 797.22) FindByMolecularFeature C18 H25 Cl3 N7 O7 8 C18 H7 Cl3 N6 O5 S [ C18 H7 Cl3 N6 O5 S, overall=46.28, db=0.00, mfg=92.56 ] C18 H7 Cl3 N6 O5 S - 523.9271 1.4265001 46.28 (522.9199, 6881.3)(523.9212, 1805.81)(524.9167, 7093.41)(525.911, 1906.56)(526.913, 2604.66)(582.9463, 1050.28)(583.9431, 716.9)(584.9435, 1173.23) FindByMolecularFeature C18 H7 Cl3 N6 O5 S 8 C20 H N2 O5 S [ C20 H N2 O5 S, overall=48.43, db=0.00, mfg=96.87 ] C20 H N2 O5 S - 380.9606 1.4775 48.43 (379.9532, 19010.51)(380.956, 4933.57)(381.9542, 1965.02)(425.9588, 940.18) FindByMolecularFeature C20 H N2 O5 S 8 C20 H23 Cl3 N O4 S2 [ C20 H23 Cl3 N O4 S2, overall=39.14, db=0.00, mfg=78.29 ] C20 H23 Cl3 N O4 S2 - 510.0088 1.42725 39.14 (509.0016, 4226.56)(510.013, 1089.92)(511.0011, 4849.99)(512.0162, 1361.98)(513.0137, 2161.48) FindByMolecularFeature C20 H23 Cl3 N O4 S2 8 C20 H3 N5 O6 [ C20 H3 N5 O6, overall=37.23, db=0.00, mfg=74.46 ] C20 H3 N5 O6 - 409.0089 3.0140002 37.23 (408.001, 2181.2)(409.0024, 646.84)(454.0097, 1136.05) FindByMolecularFeature C20 H3 N5 O6 8 C22 H9 N O8 S [ C22 H9 N O8 S, overall=47.75, db=0.00, mfg=95.51 ] C22 H9 N O8 S - 447.0046 1.101 47.75 (445.9973, 23791.53)(446.9997, 6878.78)(447.9988, 2572.25)(492.0001, 997.11) FindByMolecularFeature C22 H9 N O8 S 8 C24 H14 Cl2 N3 S4 [ C24 H14 Cl2 N3 S4, overall=44.72, db=0.00, mfg=89.44 ] C24 H14 Cl2 N3 S4 - 541.9435 1.4268751 44.72 (1142.9084, 1548.87)(576.913, 1060.46)(540.9369, 23342.68)(541.9377, 6888.25)(542.935, 15820.16)(543.9364, 4527.9)(544.9323, 5582.59)(545.9336, 1624.31)(546.9321, 750.6)(586.9457, 1041.33) FindByMolecularFeature C24 H14 Cl2 N3 S4 8 C28 H44 N7 O5 [ C28 H44 N7 O5, overall=47.52, db=0.00, mfg=95.04 ] C28 H44 N7 O5 - 558.3395 1.7047498 47.52 (557.3324, 13977.12)(558.3353, 5033.99)(559.3384, 1510.09) FindByMolecularFeature C28 H44 N7 O5 8 C31 H23 N11 O2 S [ C31 H23 N11 O2 S, overall=46.77, db=0.00, mfg=93.54 ] C31 H23 N11 O2 S - 613.1759 1.034125 46.77 (612.1686, 10309.55)(613.1699, 3926.17)(614.1708, 1714.27) FindByMolecularFeature C31 H23 N11 O2 S 8 C31 H27 N O3 S3 [ C31 H27 N O3 S3, overall=45.03, db=0.00, mfg=90.06 ] C31 H27 N O3 S3 - 557.1133 0.933625 45.03 (556.107, 3473.01)(557.11, 1159.84)(558.1093, 745.37) FindByMolecularFeature C31 H27 N O3 S3 8 C31 H60 N7 O14 [ C31 H60 N7 O14, overall=49.86, db=0.00, mfg=99.72 ] C31 H60 N7 O14 - 754.4194 5.6758747 49.86 (753.4124, 36647.76)(754.4155, 13493.23)(755.4182, 3827.09)(756.4255, 550.29) FindByMolecularFeature C31 H60 N7 O14 8 C31 H70 N11 O4 S5 [ C31 H70 N11 O4 S5, overall=39.78, db=0.00, mfg=79.56 ] C31 H70 N11 O4 S5 - 820.422 1.121625 39.78 (819.4141, 2683.7)(820.4183, 1054.66)(821.4082, 952.44) FindByMolecularFeature C31 H70 N11 O4 S5 8 C36 H33 N2 [ C36 H33 N2, overall=44.84, db=0.00, mfg=89.69 ] C36 H33 N2 - 493.2645 1.691 44.84 (492.2565, 7993.12)(493.2629, 2816.2)(494.2654, 673.69) FindByMolecularFeature C36 H33 N2 8 C36 H37 N O S2 [ C36 H37 N O S2, overall=40.08, db=0.00, mfg=80.15 ] C36 H37 N O S2 - 563.2308 1.687 40.08 (562.2242, 5033.06)(563.2273, 2467.48)(564.2313, 1261.94) FindByMolecularFeature C36 H37 N O S2 8 C36 H7 Cl2 N6 O5 S4 [ C36 H7 Cl2 N6 O5 S4, overall=23.81, db=0.00, mfg=47.62 ] C36 H7 Cl2 N6 O5 S4 - 800.8737 5.7045 23.81 (799.8665, 1845.72)(1636.7046, 1875.61) FindByMolecularFeature C36 H7 Cl2 N6 O5 S4 8 C37 H23 N14 O4 [ C37 H23 N14 O4, overall=27.09, db=0.00, mfg=54.19 ] C37 H23 N14 O4 - 727.2041 1.4273751 27.09 (726.1968, 2507.87)(727.1915, 1354.72) FindByMolecularFeature C37 H23 N14 O4 8 C41 H68 O8 S [ C41 H68 O8 S, overall=47.01, db=0.00, mfg=94.02 ] C41 H68 O8 S - 720.4627 1.691125 47.01 (719.4555, 6100.19)(720.4591, 2537.99)(721.4611, 1067.76) FindByMolecularFeature C41 H68 O8 S 8 C46 H74 N6 O12 S2 [ C46 H74 N6 O12 S2, overall=49.29, db=0.00, mfg=98.57 ] C46 H74 N6 O12 S2 - 966.4802 1.05575 49.29 (965.4729, 28045.68)(966.4763, 15440.64)(967.477, 7388.56)(968.4786, 2561.48) FindByMolecularFeature C46 H74 N6 O12 S2 8 C47 H58 N8 [ C47 H58 N8, overall=47.69, db=0.00, mfg=95.39 ] C47 H58 N8 - 734.478 1.690125 47.69 (733.4707, 5833.43)(734.4747, 3071.93)(735.4743, 999.87) FindByMolecularFeature C47 H58 N8 8 C48 H50 N O6 S2 [ C48 H50 N O6 S2, overall=48.07, db=0.00, mfg=96.13 ] C48 H50 N O6 S2 - 800.3084 1.09925 48.07 (799.301, 12440.35)(800.3035, 6081.67)(801.3059, 2821.24)(802.3117, 677.52) FindByMolecularFeature C48 H50 N O6 S2 8 C5 H13 N O2 S2 [ C5 H13 N O2 S2, overall=44.55, db=0.00, mfg=89.09 ] C5 H13 N O2 S2 - 183.0395 1.570125 44.55 (182.0316, 14711.83)(183.0335, 1848.48)(184.0257, 1235.17)(228.0387, 2547.21)(229.0395, 731.65) FindByMolecularFeature C5 H13 N O2 S2 8 C51 H25 N2 O3 [ C51 H25 N2 O3, overall=26.97, db=0.00, mfg=53.93 ] C51 H25 N2 O3 - 713.1882 1.426625 26.97 (712.181, 2686.03)(713.1773, 1580.91) FindByMolecularFeature C51 H25 N2 O3 8 C6 H10 O8 S [ C6 H10 O8 S, overall=46.89, db=0.00, mfg=93.78 ] C6 H10 O8 S - 242.0099 1.120625 46.89 (241.0027, 52984.0)(242.0058, 3752.11)(243.0013, 1192.45)(301.0187, 4351.25)(302.02, 1148.74) FindByMolecularFeature C6 H10 O8 S 8 C7 H7 Cl2 O7 S [ C7 H7 Cl2 O7 S, overall=45.54, db=0.00, mfg=91.07 ] C7 H7 Cl2 O7 S - 304.9284 2.9205 45.54 (339.8977, 6123.8)(340.9036, 736.85)(341.8949, 5648.63)(342.9015, 1092.08)(343.8924, 2380.04)(303.9209, 7837.36)(304.9245, 932.45)(305.9181, 5212.86)(349.9264, 827.48) FindByMolecularFeature C7 H7 Cl2 O7 S 8 C8 H3 Cl2 N3 O3 [ C8 H3 Cl2 N3 O3, overall=23.81, db=0.00, mfg=47.62 ] C8 H3 Cl2 N3 O3 - 258.9527 1.847 23.81 (257.9438, 2200.12)(258.9474, 964.47)(259.9357, 724.37)(317.969, 1470.8) FindByMolecularFeature C8 H3 Cl2 N3 O3 8 C9 H16 N6 [ C9 H16 N6, overall=22.77, db=0.00, mfg=45.54 ] C9 H16 N6 - 208.1422 1.178875 22.77 (207.1357, 1906.12)(267.1531, 2217.73)(253.1407, 2556.74)(254.1438, 823.0) FindByMolecularFeature C9 H16 N6 8 C9 H3 N2 O3 [ C9 H3 N2 O3, overall=23.78, db=0.00, mfg=47.56 ] C9 H3 N2 O3 - 187.0146 2.318 23.78 (186.0072, 2301.97)(232.0129, 7121.75) FindByMolecularFeature C9 H3 N2 O3 8 Capillarin Capillarin [ C13 H10 O2, overall=86.07, db=86.07, CAS ID=3570-28-3, KEGG ID=C16926, METLIN ID=71438 ] 3570-28-3 Capillarin - 198.0681 1.101375 86.07 C16926 (197.0608, 17393.42)(198.0649, 2621.73)(257.0787, 1495.69)(243.0652, 558.61) FindByMolecularFeature C13 H10 O2 8 Ceanothine B Ceanothine B [ C29 H36 N4 O4, overall=78.93, db=78.93, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ] 19471-43-3 Ceanothine B - 504.2748 1.68725 78.93 C10001 (503.2671, 8288.1)(504.2707, 3268.07)(505.2708, 1571.4) FindByMolecularFeature C29 H36 N4 O4 8 Corey PG-Lactone Diol Corey PG-Lactone Diol [ C15 H24 O4, overall=74.53, db=74.53, METLIN ID=63037 ] Corey PG-Lactone Diol - 268.1672 1.257375 74.53 (267.1585, 4980.18)(268.1626, 974.64)(327.1765, 1339.88) FindByMolecularFeature C15 H24 O4 8 Deoxythymidine triphosphate (dTTP) Deoxythymidine triphosphate (dTTP) [ C10 H17 N2 O14 P3, overall=50.97, db=50.97, CAS ID=365-08-2, KEGG ID=C00459, METLIN ID=3577 ] 365-08-2 Deoxythymidine triphosphate (dTTP) - 481.9922 1.445375 50.97 C00459 (480.978, 2635.44)(481.9803, 614.46)(482.9747, 710.77)(541.0063, 27224.57)(542.0102, 5380.86)(543.0028, 27226.45)(544.0057, 5079.48)(545.0005, 9402.17)(546.0039, 1879.85)(546.999, 1197.35) FindByMolecularFeature C10 H17 N2 O14 P3 8 Desmethylnaproxen-6-O-sulfate Desmethylnaproxen-6-O-sulfate [ C13 H12 O6 S, overall=61.07, db=61.07, CAS ID=69391-09-9, METLIN ID=1465 ] 69391-09-9 Desmethylnaproxen-6-O-sulfate - 342.0416 1.5245001 61.07 (341.0336, 6646.68)(342.0359, 1971.22) FindByMolecularFeature C13 H12 O6 S 8 dexbrompheniramine dexbrompheniramine [ C16 H19 Br N2, overall=60.05, db=60.05, CAS ID=132-21-8, METLIN ID=85033 ] 132-21-8 dexbrompheniramine - 378.0984 6.0617504 60.05 (377.0867, 5291.1)(378.0923, 1175.87)(379.0816, 2777.06) FindByMolecularFeature C16 H19 Br N2 8 DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C42 H70 O5, overall=24.69, db=24.69, Lipid ID=LMGL02010184, CAS ID=, METLIN ID=4544 ] DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] - 654.5221 1.08425 24.69 (689.4908, 651.19)(690.4915, 660.85)(691.5055, 1114.58)(653.5138, 4166.59)(654.5177, 2057.04)(655.5294, 7237.25)(656.5336, 3317.22)(657.5437, 3289.0)(658.5479, 1176.39)(699.522, 983.15) FindByMolecularFeature C42 H70 O5 8 LMGL02010184 Difenoxuron Difenoxuron [ C16 H18 N2 O3, overall=80.01, db=80.01, CAS ID=14214-32-5, KEGG ID=C19076, METLIN ID=72824 ] 14214-32-5 Difenoxuron - 286.1313 1.236625 80.01 C19076 (617.2551, 933.68)(285.124, 8977.7)(286.1278, 2068.72)(331.1241, 1389.13) FindByMolecularFeature C16 H18 N2 O3 8 Dihydroisolysergic acid II Dihydroisolysergic acid II [ C16 H18 N2 O2, overall=74.42, db=74.42, CAS ID=2481-70-1, METLIN ID=2262 ] 2481-70-1 Dihydroisolysergic acid II - 316.1418 1.4848751 74.42 (315.1348, 5566.74)(316.138, 1526.17) FindByMolecularFeature C16 H18 N2 O2 8 Dimethyl sulfate Dimethyl sulfate [ C2 H6 O4 S, overall=99.61, db=99.61, CAS ID=77-78-1, KEGG ID=C19177, METLIN ID=72909 ] 77-78-1 Dimethyl sulfate - 125.9987 2.007 99.61 C19177 (124.9914, 126856.85)(125.9941, 3534.43)(126.9885, 5586.74)(286.9688, 735.52) FindByMolecularFeature C2 H6 O4 S 8 Dinoflagellate luciferin -2.40025 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=54.37, db=54.37, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin -2.40025 - 588.2943 2.40025 54.37 C19704 (623.2666, 1635.68)(587.2868, 28510.71)(588.2901, 6093.04)(589.3013, 12583.82)(590.3052, 3731.12)(591.3119, 1007.81)(633.2934, 694.28) FindByMolecularFeature C33 H40 N4 O6 8 D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213 D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol [ C73 H122 O22 P2, overall=57.71, db=57.71, KEGG ID=C19855, METLIN ID=73396 ] D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213 - 1412.7976 2.213 57.71 C19855 (1411.7845, 1520.87)(1412.7957, 1369.05)(1413.7913, 1156.71) FindByMolecularFeature C73 H122 O22 P2 8 epothilone D epothilone D [ C27 H41 N O5 S, overall=53.38, db=53.38, Lipid ID=LMPK04000001, CAS ID=, KEGG ID=C12039, METLIN ID=4987 ] epothilone D - 551.2886 0.83475 53.38 C12039 (550.2814, 6812.61)(551.2884, 2323.22) FindByMolecularFeature C27 H41 N O5 S 8 LMPK04000001 Erosone -1.542125 Erosone [ C20 H16 O6, overall=67.89, db=67.89, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -1.542125 - 352.093 1.542125 67.89 (387.0592, 1195.21)(351.0857, 3652.47)(352.0888, 1033.25) FindByMolecularFeature C20 H16 O6 8 LMPK12060010 Glu Asp Trp Glu Asp Trp [ C20 H24 N4 O8, overall=47.51, db=47.51, METLIN ID=16734 ] Glu Asp Trp - 247.0824 1.0466251 47.51 (493.1574, 2777.27)(246.0754, 2181.58)(247.0781, 865.06) FindByMolecularFeature C20 H24 N4 O8 8 Homocysteinesulfinic acid Homocysteinesulfinic acid [ C4 H9 N O4 S, overall=99.15, db=99.15, CAS ID=31523-80-5, METLIN ID=58413, HMP ID=HMDB06462 ] 31523-80-5 Homocysteinesulfinic acid - 167.0253 3.2068748 99.15 (166.0181, 72599.17)(167.021, 3979.75)(168.0166, 3751.95) FindByMolecularFeature C4 H9 N O4 S 8 HMDB06462 Hydroxyibuprofen Hydroxyibuprofen [ C13 H18 O3, overall=75.22, db=75.22, CAS ID=51146-55-5, METLIN ID=691 ] 51146-55-5 Hydroxyibuprofen - 268.1312 1.2298751 75.22 (267.1236, 6775.98)(268.1276, 1538.53) FindByMolecularFeature C13 H18 O3 8 lambda Isostearic acid -1.111125 lambda Isostearic acid [ C18 H36 O2, overall=68.88, db=68.88, Lipid ID=LMFA01020093, CAS ID=31478-84-9, METLIN ID=4493 ] 31478-84-9 lambda Isostearic acid -1.111125 - 284.2714 1.111125 68.88 (283.2642, 3757.83)(284.267, 1168.27) FindByMolecularFeature C18 H36 O2 8 LMFA01020093 Mecarbinzid Mecarbinzid [ C13 H16 N4 O3 S, overall=86.85, db=86.85, CAS ID=27386-64-7, KEGG ID=C18942, METLIN ID=72702 ] 27386-64-7 Mecarbinzid - 308.0925 1.1357499 86.85 C18942 (307.0853, 23118.98)(308.0889, 3066.32)(309.0869, 1531.67)(353.0886, 761.72) FindByMolecularFeature C13 H16 N4 O3 S 8 Mequitazine -3.077875 Mequitazine [ C20 H22 N2 S, overall=63.86, db=63.86, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine -3.077875 - 322.1525 3.077875 63.86 C12755 (357.1218, 3420.4)(358.1247, 869.51)(359.119, 1685.57)(321.1452, 7586.39)(322.1482, 1648.71) FindByMolecularFeature C20 H22 N2 S 8 Met Asn His Met Asn His [ C15 H24 N6 O5 S, overall=80.83, db=80.83, METLIN ID=23081 ] Met Asn His - 400.1553 0.816 80.83 (399.1482, 21272.93)(400.1511, 4904.33)(401.1483, 1628.47) FindByMolecularFeature C15 H24 N6 O5 S 8 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate [ C17 H26 O5, overall=58.52, db=58.52, Lipid ID=LMFA01050151, METLIN ID=74529 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate - 310.1817 0.82875 58.52 (309.1742, 9416.34)(310.1772, 1821.47) FindByMolecularFeature C17 H26 O5 8 LMFA01050151 MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- [ C17 H28 N2 O8, overall=57.29, db=57.29, CAS ID=, METLIN ID=1766 ] MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H- - 388.1917 1.18375 57.29 (387.1781, 2713.44)(388.1708, 569.89)(389.1879, 607.08)(447.1985, 1979.68) FindByMolecularFeature C17 H28 N2 O8 8 NBD-FTY720 phenoxy NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=60.10, db=60.10, METLIN ID=64844 ] NBD-FTY720 phenoxy - 533.2442 1.6021249 60.1 (532.2375, 5059.49)(533.2404, 1737.27)(534.2395, 677.14) FindByMolecularFeature C23 H31 N5 O6 8 N-Hydroxy-L-phenylalanine N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.68, db=68.68, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine - 181.0743 6.031125 68.68 C19712 (180.067, 4788.33)(181.069, 926.56)(240.0891, 734.28) FindByMolecularFeature C9 H11 N O3 8 PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C26 H43 O9 P, overall=54.46, db=54.46, Lipid ID=LMGP04050030, METLIN ID=80018 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) - 530.2677 1.68325 54.46 (529.2606, 3665.1)(530.2648, 1303.61)(531.2667, 919.76)(575.2677, 894.7) FindByMolecularFeature C26 H43 O9 P 8 LMGP04050030 Phenyl glucuronide -1.32875 Phenyl glucuronide [ C12 H14 O7, overall=64.97, db=64.97, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -1.32875 - 270.074 1.32875 64.97 (305.0431, 1148.05)(269.0678, 4708.52)(270.0724, 1139.86)(271.0744, 662.72)(315.0719, 1244.81) FindByMolecularFeature C12 H14 O7 8 PI(13:0/21:0) PI(13:0/21:0) [ C43 H83 O13 P, overall=94.45, db=94.45, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) - 838.5566 1.688 94.45 (837.5494, 20546.06)(838.5528, 11740.07)(839.5556, 3786.73)(840.5623, 842.11) FindByMolecularFeature C43 H83 O13 P 8 LMGP06010904 PI(22:2(13Z,16Z)/0:0) PI(22:2(13Z,16Z)/0:0) [ C31 H57 O12 P, overall=89.28, db=89.28, Lipid ID=LMGP06050023, METLIN ID=81188 ] PI(22:2(13Z,16Z)/0:0) - 652.3565 1.6912501 89.28 (651.3493, 30565.7)(652.3529, 12203.3)(653.3558, 3267.09) FindByMolecularFeature C31 H57 O12 P 8 LMGP06050023 Pterosterone Pterosterone [ C27 H44 O7, overall=52.42, db=52.42, CAS ID=18089-44-6, KEGG ID=C08838, METLIN ID=67218 ] 18089-44-6 Pterosterone - 480.3114 1.34225 52.42 C08838 (479.3045, 3461.86)(480.3033, 1408.25)(481.3088, 1869.63)(482.3129, 458.19)(483.3273, 335.15)(525.3069, 1039.08) FindByMolecularFeature C27 H44 O7 8 Pyrithiobac Pyrithiobac [ C13 H11 Cl N2 O4 S, overall=47.03, db=47.03, CAS ID=123343-16-8, KEGG ID=C18805, METLIN ID=72573 ] 123343-16-8 Pyrithiobac - 326.0142 1.3662499 47.03 C18805 (325.0073, 8216.88)(326.0144, 1586.78)(327.0054, 1199.06) FindByMolecularFeature C13 H11 Cl N2 O4 S 8 Taurine Taurine [ C2 H7 N O3 S, overall=99.15, db=99.15, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ] 107-35-7 Taurine - 125.0147 5.4113755 99.15 C00245 (249.0184, 947.39)(124.0076, 180634.8)(125.0103, 5695.3)(126.0046, 7832.25)(127.0078, 313.28) FindByMolecularFeature C2 H7 N O3 S 8 HMDB00251 Thr Cys Arg Thr Cys Arg [ C13 H26 N6 O5 S, overall=84.31, db=84.31, METLIN ID=15785 ] Thr Cys Arg - 378.1678 2.089125 84.31 (413.1367, 4340.15)(414.1398, 1402.4)(415.1333, 1345.77)(377.16, 7710.61)(378.1628, 1445.68)(379.1696, 906.89) FindByMolecularFeature C13 H26 N6 O5 S 8 Trp Met Leu Trp Met Leu [ C22 H32 N4 O4 S, overall=91.43, db=91.43, METLIN ID=17890 ] Trp Met Leu - 508.2348 1.9722501 91.43 (507.2273, 7903.2)(508.2301, 2710.18)(509.2291, 1042.57) FindByMolecularFeature C22 H32 N4 O4 S 8 Tyr Tyr Trp -1.6867499 Tyr Tyr Trp [ C29 H30 N4 O6, overall=78.43, db=78.43, METLIN ID=18778 ] Tyr Tyr Trp -1.6867499 - 590.2385 1.6867499 78.43 (589.2313, 6759.52)(590.2337, 2626.7)(591.236, 1481.75) FindByMolecularFeature C29 H30 N4 O6 8 Val Leu Val Leu [ C11 H22 N2 O3, overall=83.79, db=83.79, METLIN ID=23950 ] Val Leu - 230.1632 6.05375 83.79 (229.1557, 23554.15)(230.1588, 3867.68) FindByMolecularFeature C11 H22 N2 O3 8 Valerosidatum Valerosidatum [ C21 H34 O11, overall=56.44, db=56.44, KEGG ID=C17068, METLIN ID=71536 ] Valerosidatum - 508.2123 1.68875 56.44 C17068 (507.2047, 8364.02)(508.2126, 2625.1)(509.2191, 1622.42) FindByMolecularFeature C21 H34 O11 8 W123 W123 [ C17 H26 N2 O3, overall=91.64, db=91.64, METLIN ID=64710 ] W123 - 306.1943 1.398875 91.64 (341.1641, 2215.21)(342.1651, 747.92)(305.187, 18654.87)(306.1893, 4594.2)(307.192, 1153.05)(351.1937, 2627.51)(352.1935, 836.83)(353.1983, 920.29) FindByMolecularFeature C17 H26 N2 O3 8 Zygadenine Zygadenine [ C27 H43 N O7, overall=78.47, db=78.47, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ] 545-45-9 Zygadenine - 493.3006 1.68525 78.47 C10831 (528.2682, 904.89)(492.2934, 8450.62)(493.2981, 2759.38)(494.3009, 895.81) FindByMolecularFeature C27 H43 N O7 8 (-)-Kanshone A (-)-Kanshone A [ C15 H24 O2, overall=69.88, db=69.88, METLIN ID=53426 ] (-)-Kanshone A - 236.1761 1.1518571 69.88 (531.3669, 983.14)(235.1703, 4666.7)(236.174, 1266.93)(295.1871, 1257.86) FindByMolecularFeature C15 H24 O2 7 (+)-Veraguensin (+)-Veraguensin [ C22 H28 O5, overall=67.08, db=67.08, CAS ID=19950-55-1, KEGG ID=C10892, METLIN ID=68662 ] 19950-55-1 (+)-Veraguensin - 372.1966 0.95800006 67.08 C10892 (371.1893, 10435.08)(372.1926, 2244.64)(373.1933, 1176.24) FindByMolecularFeature C22 H28 O5 7 (2S,5S)-trans-Carboxymethylproline (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=69.28, db=69.28, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline - 173.069 6.1268573 69.28 C17366 (172.0618, 13059.32)(173.0591, 1745.28) FindByMolecularFeature C7 H11 N O4 7 (R)-2,3-Dihydroxypropane-1-sulfonate -1.015 (R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=99.65, db=99.65, KEGG ID=C19675, METLIN ID=73285 ] (R)-2,3-Dihydroxypropane-1-sulfonate -1.015 - 156.0092 1.015 99.65 C19675 (155.002, 34871.61)(156.0049, 1510.25)(157.0003, 1756.18) FindByMolecularFeature C3 H8 O5 S 7 1,4-Dioxane 1,4-Dioxane [ C4 H8 O2, overall=87.78, db=87.78, CAS ID=123-91-1, KEGG ID=C14440, METLIN ID=70063 ] 123-91-1 1,4-Dioxane - 88.0525 1.6354285 87.78 C14440 (87.0452, 30393.13)(88.0482, 1481.68) FindByMolecularFeature C4 H8 O2 7 1002.5514@1.1127144 1002.5514@1.1127144 - 1002.5514 1.1127144 (1001.5442, 4371.61)(1002.5466, 2624.37)(1003.5478, 1524.41) FindByMolecularFeature 7 1078.5242@2.2884285 1078.5242@2.2884285 - 1078.5242 2.2884285 (1077.5162, 1373.74)(1078.5175, 1035.15)(1079.516, 852.97) FindByMolecularFeature 7 1089.581@5.7714286 1089.581@5.7714286 - 1089.581 5.7714286 (1088.5739, 2041.23)(1089.5701, 1075.24)(1090.5758, 1511.27) FindByMolecularFeature 7 1106.5303@1.0357143 1106.5303@1.0357143 - 1106.5303 1.0357143 (1105.5231, 1764.16)(1106.5286, 1007.23)(1107.5363, 1160.72)(1108.5371, 916.17) FindByMolecularFeature 7 1117.266@1.0071429 1117.266@1.0071429 - 1117.266 1.0071429 (1116.2587, 2411.93)(1117.2601, 2416.21)(1118.2578, 2414.47)(1119.2562, 1874.62)(1120.2532, 1351.16) FindByMolecularFeature 7 1188.4758@5.695714 1188.4758@5.695714 - 1188.4758 5.695714 (1223.4464, 2745.95)(1224.4489, 927.89)(1187.4674, 1064.04) FindByMolecularFeature 7 1297.113@5.6977143 1297.113@5.6977143 - 1297.113 5.6977143 (1296.1057, 2568.76)(1297.1063, 1366.07)(1342.1019, 834.2) FindByMolecularFeature 7 1320.0377@2.336857 1320.0377@2.336857 - 1320.0377 2.336857 (1319.0311, 1532.11)(1320.0295, 1684.32)(1321.0271, 1564.17) FindByMolecularFeature 7 1324.4507@5.700143 1324.4507@5.700143 - 1324.4507 5.700143 (1359.4208, 2352.7)(1360.4269, 912.5)(1323.4414, 782.93)(1324.434, 737.53)(1369.4333, 845.75) FindByMolecularFeature 7 1371.5447@2.3178573 1371.5447@2.3178573 - 1371.5447 2.3178573 (1370.5374, 988.41)(1371.5334, 1026.8)(1372.534, 1474.84)(1373.5305, 1046.44)(1416.5378, 779.05) FindByMolecularFeature 7 1411.2928@2.2254283 1411.2928@2.2254283 - 1411.2928 2.2254283 (1410.2828, 971.49)(1411.2834, 1366.48)(1412.285, 1308.48) FindByMolecularFeature 7 1412.294@2.2041428 1412.294@2.2041428 - 1412.294 2.2041428 (1411.2867, 1347.38)(1412.2823, 1054.39)(1413.2804, 1430.09)(1414.2761, 1352.54)(1415.2448, 0.0) FindByMolecularFeature 7 1428.5382@2.3042858 1428.5382@2.3042858 - 1428.5382 2.3042858 (1427.531, 1519.11)(1428.5283, 1330.66)(1429.5261, 818.97) FindByMolecularFeature 7 1487.7563@5.6889997 1487.7563@5.6889997 - 1487.7563 5.6889997 (1522.7345, 853.54)(1523.7275, 1346.58)(1524.7275, 732.22)(1486.745, 524.01)(1487.7325, 559.94) FindByMolecularFeature 7 14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid 14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid [ C20 H32 O4, overall=57.47, db=57.47, METLIN ID=36297 ] 14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid - 336.2331 0.8137142 57.47 (335.2264, 11421.6)(336.2296, 2569.21) FindByMolecularFeature C20 H32 O4 7 1555.7445@5.6934285 1555.7445@5.6934285 - 1555.7445 5.6934285 (1590.7106, 1543.13)(1591.7119, 637.8)(1592.7059, 660.67)(1554.7367, 1116.01)(1555.7242, 772.41) FindByMolecularFeature 7 1564.7253@5.691143 1564.7253@5.691143 - 1564.7253 5.691143 (1563.7188, 1899.42)(1564.7231, 1540.69) FindByMolecularFeature 7 175.8471@2.1594286 175.8471@2.1594286 - 175.8471 2.1594286 (174.8402, 14760.82)(175.8411, 1547.17)(176.8393, 5196.56) FindByMolecularFeature 7 181.8671@2.1547143 181.8671@2.1547143 - 181.8671 2.1547143 (180.8598, 3974.26)(181.8547, 1019.78)(182.8649, 2104.9) FindByMolecularFeature 7 217.8611@1.1101428 217.8611@1.1101428 - 217.8611 1.1101428 (216.8541, 3709.72)(217.8535, 1613.7) FindByMolecularFeature 7 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=71.80, db=71.80, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428 - 406.2712 1.2321428 71.8 (441.2419, 735.43)(405.2644, 4784.42)(406.2672, 1671.54) FindByMolecularFeature C24 H38 O5 7 359.9477@1.6652857 359.9477@1.6652857 - 359.9477 1.6652857 (358.9405, 3664.64)(359.9416, 1215.83) FindByMolecularFeature 7 391.9291@7.242286 391.9291@7.242286 - 391.9291 7.242286 (390.9214, 3403.47)(391.9216, 1555.9)(392.9184, 1700.21) FindByMolecularFeature 7 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=62.75, db=62.75, Lipid ID=LMST04030210, METLIN ID=84898 ] 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143 - 512.3339 1.4137143 62.75 (511.3266, 5763.98)(512.3296, 2206.37)(513.3397, 2450.98) FindByMolecularFeature C27 H46 O6 7 LMST04030210 3-Hydroxyquinaldic acid 3-Hydroxyquinaldic acid [ C10 H7 N O3, overall=77.51, db=77.51, KEGG ID=C18621, METLIN ID=72415 ] 3-Hydroxyquinaldic acid - 189.0423 1.6012858 77.51 C18621 (188.0351, 9760.9)(189.0402, 1498.42) FindByMolecularFeature C10 H7 N O3 7 3-Isopropyl-3-butenoic acid 3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=87.57, db=87.57, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ] 65860-53-9 3-Isopropyl-3-butenoic acid - 128.0839 1.3761427 87.57 C11950 (255.1602, 1013.24)(315.1802, 2104.5)(127.0766, 18281.76)(128.0799, 1539.35)(173.0815, 2655.51) FindByMolecularFeature C7 H12 O2 7 LMFA01020123 3-methyl-adipic acid -1.9452858 3-methyl-adipic acid [ C7 H12 O4, overall=99.79, db=99.79, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -1.9452858 - 160.0736 1.9452858 99.79 (159.0663, 67325.64)(160.0695, 5655.0)(161.0718, 881.42) FindByMolecularFeature C7 H12 O4 7 HMDB00555 LMFA01170095 3'-Oxopentobarbitone 3'-Oxopentobarbitone [ C11 H16 N2 O4, overall=51.67, db=51.67, CAS ID=31555-99-4, METLIN ID=1763 ] 31555-99-4 3'-Oxopentobarbitone - 240.1108 2.1209998 51.67 (275.0794, 2370.91)(276.0899, 1089.92)(277.0773, 1095.48)(239.1039, 4824.06)(240.0988, 998.54)(241.1066, 1028.93) FindByMolecularFeature C11 H16 N2 O4 7 492.9353@1.429143 492.9353@1.429143 - 492.9353 1.429143 (527.904, 1777.05)(528.9109, 1340.64)(529.9032, 1168.68)(491.9283, 3873.15)(492.9343, 2385.12)(493.9285, 1691.27) FindByMolecularFeature 7 5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone 5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone [ C18 H14 O7, overall=72.85, db=72.85, Lipid ID=LMPK12112732, METLIN ID=51146 ] 5-Hydroxy-3,7-dimethoxy-3',4'-methylenedioxyflavone - 342.0722 2.4112859 72.85 (341.0649, 13286.44)(342.0715, 2620.28) FindByMolecularFeature C18 H14 O7 7 LMPK12112732 785.684@5.7739997 785.684@5.7739997 - 785.684 5.7739997 (1570.3644, 876.23)(784.6772, 4241.49)(785.6803, 971.65)(786.6765, 2598.75)(1606.3333, 693.77) FindByMolecularFeature 7 7-Chloroethyltheophylline 7-Chloroethyltheophylline [ C9 H11 Cl N4 O2, overall=89.28, db=89.28, CAS ID=5878-61-5, METLIN ID=44523 ] 5878-61-5 7-Chloroethyltheophylline - 288.0613 2.4405713 89.28 (287.054, 11830.6)(288.0577, 1540.75)(289.0519, 3554.65) FindByMolecularFeature C9 H11 Cl N4 O2 7 837.0151@2.3122857 837.0151@2.3122857 - 837.0151 2.3122857 (836.0084, 996.41)(837.0097, 911.25)(838.0036, 1135.74)(839.0026, 302.37) FindByMolecularFeature 7 947.016@2.3452857 947.016@2.3452857 - 947.016 2.3452857 (946.0099, 2099.51)(947.0094, 1467.59) FindByMolecularFeature 7 Agavegenin A Agavegenin A [ C28 H48 O6, overall=60.68, db=60.68, Lipid ID=LMST01080072, METLIN ID=84223 ] Agavegenin A - 540.3648 1.4074286 60.68 (539.3582, 3241.46)(540.3613, 1373.41)(541.3731, 1217.43) FindByMolecularFeature C28 H48 O6 7 LMST01080072 Asp Trp Arg Asp Trp Arg [ C21 H29 N7 O6, overall=66.95, db=66.95, METLIN ID=23450 ] Asp Trp Arg - 475.2148 1.3390001 66.95 (510.1846, 2895.31)(511.1874, 1183.53)(512.1808, 1626.33)(513.1904, 445.96)(474.2073, 1848.96)(520.213, 1279.44) FindByMolecularFeature C21 H29 N7 O6 7 Barbatoflavan -1.1152856 Barbatoflavan [ C24 H28 O13, overall=30.89, db=30.89, Lipid ID=LMPK12020150, METLIN ID=47366 ] Barbatoflavan -1.1152856 - 524.1509 1.1152856 30.89 (523.145, 2498.05)(524.1404, 1384.69)(583.1582, 1616.37)(584.1612, 982.39) FindByMolecularFeature C24 H28 O13 7 LMPK12020150 Borreverine Borreverine [ C32 H40 N4, overall=55.38, db=55.38, CAS ID=51109-65-0, KEGG ID=C09082, METLIN ID=67413 ] 51109-65-0 Borreverine - 480.3267 0.836 55.38 C09082 (479.3194, 3332.86)(480.3227, 1126.98)(481.3299, 1380.97) FindByMolecularFeature C32 H40 N4 7 C10 H2 O3 S4 [ C10 H2 O3 S4, overall=23.74, db=0.00, mfg=47.48 ] C10 H2 O3 S4 - 297.89 5.773857 23.74 (654.7917, 1676.07)(296.8816, 2509.88) FindByMolecularFeature C10 H2 O3 S4 7 C11 H10 N7 O3 [ C11 H10 N7 O3, overall=39.65, db=0.00, mfg=79.30 ] C11 H10 N7 O3 - 288.0846 6.0530005 39.65 (635.1781, 789.2)(287.0767, 10848.78)(288.0802, 2085.37)(347.102, 2732.48)(348.1069, 843.1)(349.108, 1634.88) FindByMolecularFeature C11 H10 N7 O3 7 C11 H24 Cl N4 O5 S5 [ C11 H24 Cl N4 O5 S5, overall=23.81, db=0.00, mfg=47.62 ] C11 H24 Cl N4 O5 S5 - 487.0075 1.4275714 23.81 (486.0028, 4779.88)(487.0141, 3161.41)(487.9997, 1651.1)(532.0021, 893.14) FindByMolecularFeature C11 H24 Cl N4 O5 S5 7 C12 H3 N2 O6 S3 [ C12 H3 N2 O6 S3, overall=23.81, db=0.00, mfg=47.62 ] C12 H3 N2 O6 S3 - 366.9181 0.94028574 23.81 (401.8847, 756.78)(365.911, 3939.07)(366.9238, 1249.25) FindByMolecularFeature C12 H3 N2 O6 S3 7 C13 H28 O4 S [ C13 H28 O4 S, overall=49.56, db=0.00, mfg=99.13 ] C13 H28 O4 S - 280.1709 0.82885706 49.56 (279.1637, 19857.89)(280.1668, 3030.19)(281.1611, 1361.65) FindByMolecularFeature C13 H28 O4 S 7 C14 H N S2 [ C14 H N S2, overall=31.57, db=0.00, mfg=63.14 ] C14 H N S2 - 246.9551 6.068572 31.57 (245.9478, 11148.46)(246.953, 3230.47)(247.9508, 782.18) FindByMolecularFeature C14 H N S2 7 C15 H N O5 -2.8065715 [ C15 H N O5, overall=38.12, db=0.00, mfg=76.23 ] C15 H N O5 -2.8065715 - 274.9866 2.8065715 38.12 (309.9556, 960.08)(273.9788, 4904.08)(274.9808, 1101.4)(334.0005, 3175.52)(335.0038, 783.61)(319.9853, 6052.06)(321.0001, 2224.42)(321.976, 765.79) FindByMolecularFeature C15 H N O5 7 C15 H14 N9 [ C15 H14 N9, overall=42.91, db=0.00, mfg=85.82 ] C15 H14 N9 - 320.1371 2.2682858 42.91 (355.1065, 7131.37)(356.1104, 1540.91)(357.1081, 2921.8)(685.2689, 632.7)(319.1299, 3898.7)(320.133, 798.13) FindByMolecularFeature C15 H14 N9 7 C15 H26 O5 -1.3727143 [ C15 H26 O5, overall=42.76, db=0.00, mfg=85.52 ] C15 H26 O5 -1.3727143 - 286.178 1.3727143 42.76 (321.1461, 1224.2)(285.1709, 15953.31)(286.1746, 2812.3) FindByMolecularFeature C15 H26 O5 7 C15 H4 Cl2 N5 O13 [ C15 H4 Cl2 N5 O13, overall=35.52, db=0.00, mfg=71.03 ] C15 H4 Cl2 N5 O13 - 531.9159 1.4274286 35.52 (530.9091, 19003.78)(531.9105, 4732.85)(532.9086, 19691.37)(533.9227, 5988.07)(576.915, 1039.97) FindByMolecularFeature C15 H4 Cl2 N5 O13 7 C15 H4 N2 O S3 [ C15 H4 N2 O S3, overall=35.60, db=0.00, mfg=71.19 ] C15 H4 N2 O S3 - 323.9482 7.2854285 35.6 (322.9409, 7722.14)(323.9419, 2512.57)(324.9392, 2682.14)(325.9397, 432.73) FindByMolecularFeature C15 H4 N2 O S3 7 C15 H7 N S4 [ C15 H7 N S4, overall=44.83, db=0.00, mfg=89.65 ] C15 H7 N S4 - 328.9453 3.0882857 44.83 (327.9386, 6632.95)(328.9413, 1738.08)(329.9347, 1279.03) FindByMolecularFeature C15 H7 N S4 7 C16 H17 Cl N5 O11 S5 [ C16 H17 Cl N5 O11 S5, overall=38.35, db=0.00, mfg=76.70 ] C16 H17 Cl N5 O11 S5 - 649.9212 0.8095714 38.35 (648.9139, 5257.63)(649.9163, 1877.83)(650.9117, 3781.27) FindByMolecularFeature C16 H17 Cl N5 O11 S5 7 C17 H N O8 S [ C17 H N O8 S, overall=45.14, db=0.00, mfg=90.27 ] C17 H N O8 S - 378.9422 1.4348572 45.14 (377.9351, 5906.0)(378.9369, 1284.19)(379.9361, 810.13) FindByMolecularFeature C17 H N O8 S 7 C17 H2 N2 S3 [ C17 H2 N2 S3, overall=39.44, db=0.00, mfg=78.89 ] C17 H2 N2 S3 - 329.9374 0.849 39.44 (328.9301, 5001.22)(329.9319, 1572.45)(330.9252, 807.4) FindByMolecularFeature C17 H2 N2 S3 7 C17 H40 N12 O3 [ C17 H40 N12 O3, overall=23.81, db=0.00, mfg=47.61 ] C17 H40 N12 O3 - 460.3322 1.0784285 23.81 (459.326, 2308.85)(460.3292, 1319.79)(505.3329, 895.88) FindByMolecularFeature C17 H40 N12 O3 7 C17 H5 N O3 S3 [ C17 H5 N O3 S3, overall=42.98, db=0.00, mfg=85.97 ] C17 H5 N O3 S3 - 366.9419 2.7898571 42.98 (365.935, 4527.16)(366.9376, 1230.12)(367.9364, 837.76)(425.9611, 779.24) FindByMolecularFeature C17 H5 N O3 S3 7 C18 H5 N6 S2 [ C18 H5 N6 S2, overall=35.98, db=0.00, mfg=71.96 ] C18 H5 N6 S2 - 369.0019 1.6405715 35.98 (403.9662, 1210.54)(367.995, 3769.59)(368.9953, 1167.19)(369.9947, 993.3) FindByMolecularFeature C18 H5 N6 S2 7 C20 H3 N2 O6 [ C20 H3 N2 O6, overall=31.18, db=0.00, mfg=62.37 ] C20 H3 N2 O6 - 366.9988 1.1921428 31.18 (365.9915, 4646.94)(366.9947, 1866.72) FindByMolecularFeature C20 H3 N2 O6 7 C21 H6 N O S3 [ C21 H6 N O S3, overall=37.82, db=0.00, mfg=75.64 ] C21 H6 N O S3 - 383.9626 2.9202857 37.82 (382.9553, 5518.26)(383.957, 1935.57)(384.9557, 865.57) FindByMolecularFeature C21 H6 N O S3 7 C22 H16 N8 O8 S2 [ C22 H16 N8 O8 S2, overall=49.53, db=0.00, mfg=99.05 ] C22 H16 N8 O8 S2 - 584.053 1.4771429 49.53 (583.0457, 25502.01)(584.0482, 7324.49)(585.0463, 3452.69)(586.0471, 746.45) FindByMolecularFeature C22 H16 N8 O8 S2 7 C22 H42 N3 O17 [ C22 H42 N3 O17, overall=48.51, db=0.00, mfg=97.01 ] C22 H42 N3 O17 - 620.2522 6.0561423 48.51 (655.2213, 2631.76)(656.2246, 827.8)(657.2205, 1036.48)(619.2444, 8891.36)(620.2481, 2509.51)(621.2498, 1090.8)(665.25, 28723.31)(666.2533, 8462.69)(667.2549, 2952.15) FindByMolecularFeature C22 H42 N3 O17 7 C28 H40 O2 S [ C28 H40 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C28 H40 O2 S - 440.2768 1.470857 23.81 (439.2694, 2298.34)(440.273, 1347.58)(499.2888, 583.67) FindByMolecularFeature C28 H40 O2 S 7 C29 H22 Cl N4 O29 S -2.3395715 [ C29 H22 Cl N4 O29 S, overall=40.01, db=0.00, mfg=80.03 ] C29 H22 Cl N4 O29 S -2.3395715 - 956.9792 2.3395715 40.01 (955.9715, 8978.32)(956.974, 1551.59)(957.9703, 3837.93)(958.9718, 810.41) FindByMolecularFeature C29 H22 Cl N4 O29 S 7 C29 H9 Cl2 N8 S5 [ C29 H9 Cl2 N8 S5, overall=23.81, db=0.00, mfg=47.62 ] C29 H9 Cl2 N8 S5 - 698.8919 5.699857 23.81 (697.8858, 1663.03)(1432.7535, 1715.16) FindByMolecularFeature C29 H9 Cl2 N8 S5 7 C3 H2 Cl O -2.377 [ C3 H2 Cl O, overall=23.55, db=0.00, mfg=47.10 ] C3 H2 Cl O -2.377 - 88.9801 2.377 23.55 (176.9533, 1680.15)(123.9491, 4681.7)(87.9725, 10355.07) FindByMolecularFeature C3 H2 Cl O 7 C31 H59 N8 S [ C31 H59 N8 S, overall=48.22, db=0.00, mfg=96.44 ] C31 H59 N8 S - 575.4579 1.036857 48.22 (574.4506, 10570.13)(575.4543, 4309.15)(576.4532, 1259.86) FindByMolecularFeature C31 H59 N8 S 7 C32 H51 N O13 [ C32 H51 N O13, overall=49.28, db=0.00, mfg=98.56 ] C32 H51 N O13 - 657.3369 1.4857143 49.28 (656.3296, 14644.47)(657.3319, 5378.6)(658.3352, 1436.66)(659.3421, 325.96) FindByMolecularFeature C32 H51 N O13 7 C34 H27 N O14 [ C34 H27 N O14, overall=35.68, db=0.00, mfg=71.35 ] C34 H27 N O14 - 673.1452 1.1662858 35.68 (672.1359, 3867.92)(673.1401, 1227.53) FindByMolecularFeature C34 H27 N O14 7 C35 H10 Cl N2 O5 S5 [ C35 H10 Cl N2 O5 S5, overall=23.81, db=0.00, mfg=47.62 ] C35 H10 Cl N2 O5 S5 - 732.8864 5.692571 23.81 (731.8809, 1609.6)(1500.7358, 1682.46) FindByMolecularFeature C35 H10 Cl N2 O5 S5 7 C35 H69 N O6 S [ C35 H69 N O6 S, overall=45.67, db=0.00, mfg=91.34 ] C35 H69 N O6 S - 631.4835 1.0228571 45.67 (630.4766, 5040.68)(631.4807, 1665.68)(632.4789, 770.71) FindByMolecularFeature C35 H69 N O6 S 7 C36 H41 S4 [ C36 H41 S4, overall=39.55, db=0.00, mfg=79.09 ] C36 H41 S4 - 601.2108 1.3571428 39.55 (600.2024, 2564.61)(601.2044, 1000.5)(602.2057, 825.17)(646.2088, 810.96) FindByMolecularFeature C36 H41 S4 7 C38 H35 O S4 [ C38 H35 O S4, overall=38.38, db=0.00, mfg=76.75 ] C38 H35 O S4 - 635.158 1.0651429 38.38 (634.1509, 2539.04)(635.1531, 1465.52)(636.1509, 1061.12)(680.1558, 807.26) FindByMolecularFeature C38 H35 O S4 7 C40 H27 N5 S2 [ C40 H27 N5 S2, overall=46.34, db=0.00, mfg=92.68 ] C40 H27 N5 S2 - 641.1716 0.8892857 46.34 (640.1643, 5273.31)(641.1661, 2246.93)(642.1669, 1002.32) FindByMolecularFeature C40 H27 N5 S2 7 C41 H28 S2 [ C41 H28 S2, overall=38.96, db=0.00, mfg=77.93 ] C41 H28 S2 - 584.1615 1.1085714 38.96 (583.1542, 3104.51)(584.1575, 1751.95)(585.1652, 726.92) FindByMolecularFeature C41 H28 S2 7 C47 H58 N8 O2 S [ C47 H58 N8 O2 S, overall=45.57, db=0.00, mfg=91.14 ] C47 H58 N8 O2 S - 798.4409 1.0557144 45.57 (797.4336, 3632.18)(798.4358, 2042.16)(799.4354, 929.12) FindByMolecularFeature C47 H58 N8 O2 S 7 C5 H10 O6 S [ C5 H10 O6 S, overall=49.42, db=0.00, mfg=98.83 ] C5 H10 O6 S - 198.0201 1.3974285 49.42 (197.0128, 19640.5)(198.0158, 1571.78)(199.0106, 1219.46)(243.0183, 78470.21)(244.0216, 6427.8)(245.0173, 4011.94) FindByMolecularFeature C5 H10 O6 S 7 C5 H12 N2 O5 S2 [ C5 H12 N2 O5 S2, overall=44.79, db=0.00, mfg=89.58 ] C5 H12 N2 O5 S2 - 244.0182 1.1892856 44.79 (487.0356, 1292.36)(278.9851, 1603.61)(243.0111, 86025.98)(244.014, 7038.38)(245.0117, 4639.4) FindByMolecularFeature C5 H12 N2 O5 S2 7 C50 H27 S [ C50 H27 S, overall=45.45, db=0.00, mfg=90.90 ] C50 H27 S - 659.182 1.1434286 45.45 (658.1748, 4048.28)(659.1775, 2106.28)(660.1772, 814.96) FindByMolecularFeature C50 H27 S 7 C6 H13 Cl2 N [ C6 H13 Cl2 N, overall=23.81, db=0.00, mfg=47.61 ] C6 H13 Cl2 N - 169.0408 3.742286 23.81 (168.0333, 6672.13)(228.0564, 1388.73) FindByMolecularFeature C6 H13 Cl2 N 7 C7 H7 Cl N5 O [ C7 H7 Cl N5 O, overall=38.03, db=0.00, mfg=76.06 ] C7 H7 Cl N5 O - 212.0357 1.5774286 38.03 (211.0284, 8750.08)(212.0323, 1007.1)(213.0157, 2421.06)(214.0189, 632.97) FindByMolecularFeature C7 H7 Cl N5 O 7 C8 H17 N O6 S [ C8 H17 N O6 S, overall=49.46, db=0.00, mfg=98.91 ] C8 H17 N O6 S - 255.0777 2.832 49.46 (555.1561, 1374.12)(254.0703, 68840.39)(255.0736, 6611.9)(256.0696, 3409.43) FindByMolecularFeature C8 H17 N O6 S 7 C9 H2 O7 S3 -7.703715 [ C9 H2 O7 S3, overall=36.80, db=0.00, mfg=73.61 ] C9 H2 O7 S3 -7.703715 - 317.8976 7.703715 36.8 (316.8904, 6502.08)(317.8905, 1309.79)(318.8884, 733.34) FindByMolecularFeature C9 H2 O7 S3 7 C9 H4 S4 [ C9 H4 S4, overall=32.96, db=0.00, mfg=65.92 ] C9 H4 S4 - 239.9203 7.640286 32.96 (238.9129, 7126.88)(239.9131, 1604.76)(240.9148, 1594.43) FindByMolecularFeature C9 H4 S4 7 Canthiumine Canthiumine [ C33 H36 N4 O4, overall=64.59, db=64.59, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine - 552.2755 1.016 64.59 C10000 (551.2689, 5751.66)(552.2714, 1661.51)(553.2773, 1015.61)(597.273, 2783.64)(598.2745, 998.08) FindByMolecularFeature C33 H36 N4 O4 7 Chaksine Chaksine [ C22 H38 N6 O4, overall=77.09, db=77.09, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ] 486-53-3 Chaksine - 450.2946 1.3725713 77.09 C09940 (449.2874, 5003.91)(450.2918, 1524.69)(509.3106, 2135.38)(510.3133, 1043.46) FindByMolecularFeature C22 H38 N6 O4 7 Chlorfenvinphos Chlorfenvinphos [ C12 H14 Cl3 O4 P, overall=58.64, db=58.64, CAS ID=470-90-6, KEGG ID=C18654, METLIN ID=72440 ] 470-90-6 Chlorfenvinphos - 403.9741 1.5057143 58.64 C18654 (402.9668, 22656.78)(403.9674, 6624.04)(404.9664, 2674.44) FindByMolecularFeature C12 H14 Cl3 O4 P 7 Cortancyl -1.0347143 Cortancyl [ C23 H28 O6, overall=43.09, db=43.09, CAS ID=125-10-0, KEGG ID=C14668, METLIN ID=70246 ] 125-10-0 Cortancyl -1.0347143 - 400.1912 1.0347143 43.09 C14668 (399.1839, 8240.19)(400.1874, 1924.98)(401.1954, 1819.62)(445.1909, 2477.74) FindByMolecularFeature C23 H28 O6 7 Desmethyl fluvoxamine -2.155143 Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=62.48, db=62.48, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine -2.155143 - 304.1422 2.155143 62.48 (653.2804, 1143.83)(654.2777, 710.24)(655.2747, 811.41)(303.1348, 18911.34)(304.1379, 4391.14) FindByMolecularFeature C14 H19 F3 N2 O2 7 Dicamba Dicamba [ C8 H6 Cl2 O3, overall=50.01, db=50.01, CAS ID=1918-00-9, KEGG ID=C18597, METLIN ID=44584 ] 1918-00-9 Dicamba - 219.9685 0.9154286 50.01 C18597 (218.962, 4898.9)(219.9628, 1601.67) FindByMolecularFeature C8 H6 Cl2 O3 7 Dihydroxycarteolol M2 -2.7732854 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=76.89, db=76.89, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 -2.7732854 - 324.1688 2.7732854 76.89 (359.1375, 4442.46)(360.1406, 887.31)(361.1361, 1487.6)(323.1617, 5541.26)(324.165, 1366.25) FindByMolecularFeature C16 H24 N2 O5 7 D-Urobilinogen -2.1362858 D-Urobilinogen [ C33 H42 N4 O6, overall=84.43, db=84.43, CAS ID=17208-65-0, KEGG ID=C05791, METLIN ID=7021, HMP ID=HMDB04158 ] 17208-65-0 D-Urobilinogen -2.1362858 - 590.3103 2.1362858 84.43 C05791 (589.3028, 7562.95)(590.307, 3028.22)(591.3163, 1068.35) FindByMolecularFeature C33 H42 N4 O6 7 HMDB04158 Fampridine Fampridine [ C5 H6 N2, overall=85.84, db=85.84, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 Fampridine - 94.0532 2.6942859 85.84 C13728 (93.0459, 18491.86)(94.0484, 1593.34) FindByMolecularFeature C5 H6 N2 7 Fludrocortisone acetate Fludrocortisone acetate [ C23 H31 F O6, overall=75.63, db=75.63, Lipid ID=LMST02030122, CAS ID=514-36-3, KEGG ID=C08186, METLIN ID=4029 ] 514-36-3 Fludrocortisone acetate - 468.2175 0.9365714 75.63 C08186 (467.2098, 7963.53)(468.2127, 2383.1) FindByMolecularFeature C23 H31 F O6 7 LMST02030122 Gly Tyr Asn Gly Tyr Asn [ C15 H20 N4 O6, overall=14.66, db=14.66, METLIN ID=23524 ] Gly Tyr Asn - 352.1412 2.0845714 14.66 (387.1107, 2052.77)(388.1145, 791.78)(389.1112, 767.07)(351.1341, 2413.24)(352.1391, 723.86)(353.1271, 3231.1)(354.1281, 850.24)(355.1224, 1398.28) FindByMolecularFeature C15 H20 N4 O6 7 Gly-Ser-OH Gly-Ser-OH [ C10 H10 N2 O7, overall=83.46, db=83.46, METLIN ID=65145 ] Gly-Ser-OH - 270.0486 1.6022856 83.46 (269.0419, 6993.66)(270.0444, 1009.85) FindByMolecularFeature C10 H10 N2 O7 7 I-Urobilin I-Urobilin [ C33 H42 N4 O6, overall=76.20, db=76.20, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin - 590.3107 2.2288573 76.2 C05794 (625.2738, 552.02)(589.3034, 4284.15)(590.3069, 1471.54)(591.321, 633.45) FindByMolecularFeature C33 H42 N4 O6 7 HMDB04160 Kni 102 -1.4572856 Kni 102 [ C31 H41 N5 O7, overall=58.32, db=58.32, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 -1.4572856 - 655.3207 1.4572856 58.32 C15654 (654.3136, 10012.88)(655.3165, 4008.25)(656.329, 3918.46)(657.332, 1178.24) FindByMolecularFeature C31 H41 N5 O7 7 Laurencione diacetate Laurencione diacetate [ C9 H12 O5, overall=92.72, db=92.72, METLIN ID=65391 ] Laurencione diacetate - 200.0688 2.2668571 92.72 (199.0615, 16552.88)(200.0653, 2240.52)(201.0659, 828.08) FindByMolecularFeature C9 H12 O5 7 Lys Phe Gln Lys Phe Gln [ C20 H31 N5 O5, overall=41.85, db=41.85, METLIN ID=22733 ] Lys Phe Gln - 421.2358 1.2694285 41.85 (456.2026, 3104.58)(457.2075, 1009.65)(458.2038, 1184.23)(420.2293, 4440.96)(421.2309, 1594.16)(466.2337, 2009.94)(467.2378, 802.27) FindByMolecularFeature C20 H31 N5 O5 7 Mannosyl-1beta-phosphomycoketide C34 Mannosyl-1beta-phosphomycoketide C34 [ C40 H81 O9 P, overall=38.85, db=38.85, Lipid ID=LMPK01000061, METLIN ID=82404 ] Mannosyl-1beta-phosphomycoketide C34 - 782.5689 1.2547143 38.85 (781.5615, 2938.28)(782.5633, 1277.58)(783.5767, 3279.12) FindByMolecularFeature C40 H81 O9 P 7 LMPK01000061 Mequitazine -3.583143 Mequitazine [ C20 H22 N2 S, overall=62.55, db=62.55, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine -3.583143 - 322.1527 3.583143 62.55 C12755 (357.1229, 4507.09)(358.1258, 1214.38)(359.1202, 1578.47)(321.1453, 10936.66)(322.1482, 2169.04) FindByMolecularFeature C20 H22 N2 S 7 Miconazole Miconazole [ C18 H14 Cl4 N2 O, overall=68.85, db=68.85, CAS ID=22916-47-8, KEGG ID=C07223, METLIN ID=1283 ] 22916-47-8 Miconazole - 413.9888 1.2148572 68.85 C07223 (412.9796, 25721.83)(413.983, 3865.26)(414.9757, 3539.65)(415.9868, 587.69) FindByMolecularFeature C18 H14 Cl4 N2 O 7 MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol [ C27 H42 O5, overall=61.48, db=61.48, Lipid ID=LMST03020193, METLIN ID=42131 ] MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol - 492.3073 1.3417143 61.48 (491.3003, 2932.7)(492.3043, 1367.22) FindByMolecularFeature C27 H42 O5 7 LMST03020193 Mirasan Mirasan [ C13 H21 Cl N2, overall=27.99, db=27.99, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ] 2519-75-7 Mirasan - 240.1362 1.4954287 27.99 C11716 (479.2618, 812.07)(239.1286, 4845.35)(240.1315, 863.38)(285.1304, 647.67) FindByMolecularFeature C13 H21 Cl N2 7 MRE-269 -1.2697144 MRE-269 [ C25 H29 N3 O3, overall=74.16, db=74.16, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 -1.2697144 - 419.2202 1.2697144 74.16 (454.1888, 2251.13)(455.1945, 805.11)(456.2008, 1486.12)(418.2132, 4357.39)(419.2164, 1555.42)(464.2179, 2657.93)(465.2223, 1148.45) FindByMolecularFeature C25 H29 N3 O3 7 Myristic Acid Alkyne -1.2988571 Myristic Acid Alkyne [ C14 H24 O2, overall=47.52, db=47.52, CAS ID=82909-47-5, METLIN ID=35248 ] 82909-47-5 Myristic Acid Alkyne -1.2988571 - 224.1773 1.2988571 47.52 (223.1705, 2576.0)(283.1905, 2002.48)(269.1749, 1354.79) FindByMolecularFeature C14 H24 O2 7 NPC NPC [ C28 H30 N4 O6, overall=54.65, db=54.65, KEGG ID=C16543, METLIN ID=71231 ] NPC - 578.2421 5.697 54.65 C16543 (577.2348, 4308.69)(578.2387, 1142.15)(579.2398, 624.91) FindByMolecularFeature C28 H30 N4 O6 7 Olanzapine Olanzapine [ C17 H20 N4 S, overall=70.78, db=70.78, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine - 312.1422 3.5584285 70.78 C07322 (347.111, 4941.83)(348.1175, 719.91)(349.1086, 1723.39)(311.135, 5736.75)(312.1375, 1006.87)(357.1396, 4473.59)(358.1407, 1060.79) FindByMolecularFeature C17 H20 N4 S 7 HMDB05012 Postin Postin [ C22 H40 N8 O5, overall=69.89, db=69.89, CAS ID=103745-46-6, METLIN ID=58307, HMP ID=HMDB05772 ] 103745-46-6 Postin - 556.3322 1.2057142 69.89 (555.3249, 5594.12)(556.3297, 2030.25) FindByMolecularFeature C22 H40 N8 O5 7 HMDB05772 Ser-Ala-OH Ser-Ala-OH [ C12 H14 N2 O7, overall=64.24, db=64.24, METLIN ID=64983 ] Ser-Ala-OH - 344.0871 2.1237142 64.24 (343.0798, 5000.03)(344.0833, 1177.97)(345.0808, 1962.7) FindByMolecularFeature C12 H14 N2 O7 7 Soraphen O Soraphen O [ C18 H28 O4, overall=61.74, db=61.74, KEGG ID=C15818, METLIN ID=71101 ] Soraphen O - 308.2019 0.8215714 61.74 C15818 (307.1946, 11804.4)(308.198, 2249.47) FindByMolecularFeature C18 H28 O4 7 Succinic anhydride Succinic anhydride [ C4 H4 O3, overall=44.12, db=44.12, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 Succinic anhydride - 100.0166 5.693714 44.12 C19524 (199.0223, 1000.78)(99.0096, 4039.94)(100.0186, 577.21) FindByMolecularFeature C4 H4 O3 7 Sulfuric acid Sulfuric acid [ H2 O4 S, overall=77.68, db=77.68, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ] 7664-93-9 Sulfuric acid - 97.9673 7.6512856 77.68 C00059 (96.9601, 43408.53)(97.9597, 725.19) FindByMolecularFeature H2 O4 S 7 Thioridazine 5-sulfoxide Thioridazine 5-sulfoxide [ C21 H26 N2 O S2, overall=66.86, db=66.86, CAS ID=7776-05-8, METLIN ID=2836 ] 5/8/7776 Thioridazine 5-sulfoxide - 386.1469 2.4094284 66.86 (385.1401, 2989.3)(386.1435, 949.87)(387.142, 1251.0) FindByMolecularFeature C21 H26 N2 O S2 7 Transfluthrin -1.529857 Transfluthrin [ C15 H12 Cl2 F4 O2, overall=52.52, db=52.52, CAS ID=118712-89-3, KEGG ID=C13410, METLIN ID=69569 ] 118712-89-3 Transfluthrin -1.529857 - 430.0353 1.529857 52.52 C13410 (429.0281, 4672.19)(430.032, 1603.9)(431.0121, 616.53) FindByMolecularFeature C15 H12 Cl2 F4 O2 7 Undecanedioic acid Undecanedioic acid [ C11 H20 O4, overall=84.56, db=84.56, Lipid ID=LMFA01170007, CAS ID=1852-04-6, METLIN ID=5846, HMP ID=HMDB00888 ] 1852-04-6 Undecanedioic acid - 216.1359 1.2061428 84.56 (215.1286, 9867.78)(216.1316, 1438.35) FindByMolecularFeature C11 H20 O4 7 HMDB00888 LMFA01170007 Xanthosine -2.3908572 Xanthosine [ C10 H12 N4 O6, overall=72.24, db=72.24, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine -2.3908572 - 284.0759 2.3908572 72.24 C01762 (319.0456, 1766.27)(283.0685, 5982.57)(284.0729, 1173.67)(285.0738, 858.0) FindByMolecularFeature C10 H12 N4 O6 7 HMDB00299 (+/-)-6-Hydroxy-3-oxo-alpha-ionol (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=54.06, db=54.06, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol - 224.1406 1.1253333 54.06 C04166 (447.2729, 1331.8)(223.1343, 2436.89)(224.1347, 750.48)(269.1375, 928.28) FindByMolecularFeature C13 H20 O3 6 (S)-ACPA (S)-ACPA [ C8 H10 N2 O5, overall=61.80, db=61.80, KEGG ID=C13673, METLIN ID=69626 ] (S)-ACPA - 274.082 2.2898333 61.8 C13673 (273.0745, 29055.7)(274.078, 3348.58)(275.0721, 9080.29)(276.0758, 1116.84)(277.0756, 216.32) FindByMolecularFeature C8 H10 N2 O5 6 (ѩ8-gingerol -1.3866667 (ѩ8-gingerol [ C19 H30 O4, overall=73.78, db=73.78, CAS ID=77398-92-6, METLIN ID=84966 ] 77398-92-6 (ѩ8-gingerol -1.3866667 - 322.2141 1.3866667 73.78 (321.2072, 4414.83)(322.2114, 1272.35)(381.2309, 727.44)(367.2111, 3169.36)(368.214, 834.53) FindByMolecularFeature C19 H30 O4 6 10-(beta-Dimethylaminopropionyl)phenothiazine 10-(beta-Dimethylaminopropionyl)phenothiazine [ C17 H18 N2 O S, overall=58.12, db=58.12, CAS ID=63834-04-8, KEGG ID=C17619, METLIN ID=71822 ] 63834-04-8 10-(beta-Dimethylaminopropionyl)phenothiazine - 298.1162 3.1956666 58.12 C17619 (333.0852, 1271.44)(297.1089, 4294.47)(298.1121, 1051.52) FindByMolecularFeature C17 H18 N2 O S 6 1053.0209@2.2996666 1053.0209@2.2996666 - 1053.0209 2.2996666 (1052.0178, 1394.46)(1053.0096, 1038.3)(1054.0157, 1125.35) FindByMolecularFeature 6 1079.0243@2.2935 1079.0243@2.2935 - 1079.0243 2.2935 (1078.017, 1107.61)(1079.0195, 1258.22)(1080.0186, 579.96) FindByMolecularFeature 6 1085.4264@1.1121668 1085.4264@1.1121668 - 1085.4264 1.1121668 (1084.4186, 2405.22)(1085.4246, 1494.59)(1086.4261, 922.41) FindByMolecularFeature 6 1111.1421@5.6901665 1111.1421@5.6901665 - 1111.1421 5.6901665 (1110.1348, 2611.38)(1111.1383, 929.86)(1156.1292, 1207.08) FindByMolecularFeature 6 1173.5396@5.7711673 1173.5396@5.7711673 - 1173.5396 5.7711673 (1172.5361, 1192.81)(1173.5443, 789.88)(1174.5378, 861.23)(1175.5646, 258.52)(1218.5364, 547.81) FindByMolecularFeature 6 1191.2848@1.0063332 1191.2848@1.0063332 - 1191.2848 1.0063332 (1190.2805, 1779.61)(1191.2794, 1852.49)(1192.2775, 2008.1)(1193.2771, 1499.22)(1194.273, 1277.75) FindByMolecularFeature 6 1242.7935@5.6889997 1242.7935@5.6889997 - 1242.7935 5.6889997 (1241.7839, 2556.12)(1242.7812, 1243.86) FindByMolecularFeature 6 1256.4639@5.695 1256.4639@5.695 - 1256.4639 5.695 (1291.4344, 3234.15)(1292.4353, 860.52)(1255.4531, 1241.95)(1301.4497, 753.31) FindByMolecularFeature 6 1303.7719@5.671167 1303.7719@5.671167 - 1303.7719 5.671167 (1302.7639, 3451.41)(1303.7671, 897.93) FindByMolecularFeature 6 1321.0378@2.3151667 1321.0378@2.3151667 - 1321.0378 2.3151667 (1320.0226, 1177.03)(1321.0234, 818.37)(1322.0247, 950.95)(1380.04, 727.71) FindByMolecularFeature 6 1329.8368@2.2836666 1329.8368@2.2836666 - 1329.8368 2.2836666 (1328.8295, 685.93)(1329.8217, 787.46)(1330.8177, 714.93)(1331.8063, 856.81)(1332.8115, 633.24) FindByMolecularFeature 6 1347.0367@2.2766666 1347.0367@2.2766666 - 1347.0367 2.2766666 (1346.029, 1546.58)(1347.0294, 1193.16)(1348.0314, 619.02)(1406.0488, 759.17)(1407.0393, 678.47)(1408.0405, 629.64)(1392.0319, 1060.79) FindByMolecularFeature 6 1347.1128@5.6946664 1347.1128@5.6946664 - 1347.1128 5.6946664 (1382.0835, 2583.57)(1383.0867, 1022.77)(1346.1027, 1127.67) FindByMolecularFeature 6 1365.0964@5.6906667 1365.0964@5.6906667 - 1365.0964 5.6906667 (1364.0948, 2044.49)(1365.0916, 815.51)(1410.0869, 1218.63) FindByMolecularFeature 6 1369.775@5.6918335 1369.775@5.6918335 - 1369.775 5.6918335 (1404.7455, 5903.34)(1405.747, 1885.06)(1368.7635, 521.31)(1369.7452, 659.81) FindByMolecularFeature 6 1371.0393@2.3346667 1371.0393@2.3346667 - 1371.0393 2.3346667 (1370.0397, 528.53)(1371.0386, 855.25)(1372.0326, 1341.29)(1373.0312, 1068.08)(1374.034, 525.01)(1416.0344, 1293.5) FindByMolecularFeature 6 1378.7662@5.698 1378.7662@5.698 - 1378.7662 5.698 (1377.758, 2075.39)(1378.7537, 1422.43) FindByMolecularFeature 6 1410.2845@2.2501667 1410.2845@2.2501667 - 1410.2845 2.2501667 (1409.2705, 259.6)(1410.2819, 436.27)(1411.283, 1105.55)(1412.2831, 1017.32)(1413.2764, 968.68) FindByMolecularFeature 6 1413.7979@2.2254999 1413.7979@2.2254999 - 1413.7979 2.2254999 (1412.7906, 1266.61)(1413.7928, 1122.36)(1414.7947, 1146.24) FindByMolecularFeature 6 1414.0457@2.21 1414.0457@2.21 - 1414.0457 2.21 (1413.0385, 1279.58)(1414.033, 1315.51)(1415.0369, 972.75) FindByMolecularFeature 6 1426.0413@2.2595 1426.0413@2.2595 - 1426.0413 2.2595 (1425.034, 1491.82)(1426.0343, 1347.14)(1427.034, 1547.51)(1428.0342, 1252.93) FindByMolecularFeature 6 1427.0465@2.3488333 1427.0465@2.3488333 - 1427.0465 2.3488333 (1426.0392, 1509.31)(1427.0349, 1479.98)(1428.0333, 1273.84) FindByMolecularFeature 6 1428.7491@5.6978335 1428.7491@5.6978335 - 1428.7491 5.6978335 (1427.742, 1845.34)(1428.7408, 1118.53) FindByMolecularFeature 6 1438.7289@1.1085001 1438.7289@1.1085001 - 1438.7289 1.1085001 (1437.722, 5493.02)(1438.7251, 4654.34)(1439.7263, 3076.59)(1440.7269, 1463.4) FindByMolecularFeature 6 1483.0864@5.6948338 1483.0864@5.6948338 - 1483.0864 5.6948338 (1518.057, 2338.74)(1519.0555, 1114.95)(1482.0754, 860.06)(1483.0872, 754.46) FindByMolecularFeature 6 1545.7236@5.6966662 1545.7236@5.6966662 - 1545.7236 5.6966662 (1544.7269, 1152.32)(1545.73, 1139.51)(1546.7234, 825.66)(1590.7191, 1641.9)(1591.7169, 1227.66) FindByMolecularFeature 6 1613.7104@5.6919994 1613.7104@5.6919994 - 1613.7104 5.6919994 (1612.7117, 794.57)(1613.7097, 1569.72)(1614.7109, 916.14)(1658.706, 1399.47)(1659.703, 758.83)(1660.7051, 813.22) FindByMolecularFeature 6 1641.726@5.6901665 1641.726@5.6901665 - 1641.726 5.6901665 (1676.6948, 3140.64)(1677.7, 1461.23)(1640.7101, 1122.36)(1686.7012, 871.57) FindByMolecularFeature 6 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene [ C20 H24 N4 O9 S, overall=58.74, db=58.74, KEGG ID=C14806, METLIN ID=70338 ] 1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene - 496.1243 1.6915001 58.74 C14806 (495.1173, 5493.57)(496.1196, 1707.91) FindByMolecularFeature C20 H24 N4 O9 S 6 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=55.44, db=55.44, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ] 12/8/4329 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664 - 317.9549 5.9576664 55.44 C14714 (316.9475, 5639.63)(317.951, 712.15) FindByMolecularFeature C14 H10 Cl4 6 214.8872@7.670334 214.8872@7.670334 - 214.8872 7.670334 (213.8799, 3924.55)(214.8774, 1594.59)(215.8773, 1224.67) FindByMolecularFeature 6 214.965@1.6016666 214.965@1.6016666 - 214.965 1.6016666 (249.9341, 2096.81)(250.9331, 856.94)(213.9578, 1800.37)(214.9613, 673.86) FindByMolecularFeature 6 222.8513@2.4138334 222.8513@2.4138334 - 222.8513 2.4138334 (257.8194, 6962.6)(258.8231, 661.18)(259.8163, 3750.67)(221.8454, 4280.35)(222.8502, 940.16)(223.848, 1038.63)(267.8509, 845.35) FindByMolecularFeature 6 258.8265@2.0998335 258.8265@2.0998335 - 258.8265 2.0998335 (257.8193, 10947.41)(258.8215, 1214.0)(259.8171, 3901.41)(303.8234, 938.09) FindByMolecularFeature 6 26-Hydroxybrassinolide -1.3260001 26-Hydroxybrassinolide [ C28 H48 O7, overall=64.40, db=64.40, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide -1.3260001 - 496.3392 1.3260001 64.4 C19874 (495.3319, 4520.04)(496.3348, 1899.45)(497.3454, 1296.44) FindByMolecularFeature C28 H48 O7 6 2-methyl-tridecanedioic acid 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=81.73, db=81.73, METLIN ID=35972 ] 2-methyl-tridecanedioic acid - 258.1831 1.1705 81.73 (257.1758, 7445.4)(258.1786, 1455.25) FindByMolecularFeature C14 H26 O4 6 3-(1-Carboxyvinyloxy)anthranilate 3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=93.19, db=93.19, KEGG ID=C19686, METLIN ID=73296 ] 3-(1-Carboxyvinyloxy)anthranilate - 223.0481 2.3515 93.19 C19686 (222.0409, 12936.0)(223.0442, 1532.31)(224.0417, 642.44) FindByMolecularFeature C10 H9 N O5 6 3,3-Dimethyl-butanoic acid 3,3-Dimethyl-butanoic acid [ C6 H12 O2, overall=84.90, db=84.90, Lipid ID=LMFA01020079, CAS ID=1070-83-3, METLIN ID=4480 ] 1070-83-3 3,3-Dimethyl-butanoic acid - 116.0838 1.4303333 84.9 (231.16, 983.16)(115.0762, 9976.86)(116.0794, 923.63) FindByMolecularFeature C6 H12 O2 6 LMFA01020079 3,4-Dimethylbenzoic acid 3,4-Dimethylbenzoic acid [ C9 H10 O2, overall=55.33, db=55.33, CAS ID=619-04-5, METLIN ID=6565, HMP ID=HMDB02237 ] 619-04-5 3,4-Dimethylbenzoic acid - 150.0683 1.1614999 55.33 (299.1288, 919.68)(185.0364, 700.41)(149.0608, 22790.47)(150.0603, 4820.34) FindByMolecularFeature C9 H10 O2 6 HMDB02237 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid [ C27 H46 O6, overall=41.81, db=41.81, Lipid ID=LMST04030210, METLIN ID=84898 ] 3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167 - 466.3289 2.391167 41.81 (501.2989, 2267.76)(502.3009, 731.4)(465.3205, 2293.03) FindByMolecularFeature C27 H46 O6 6 LMST04030210 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=61.82, db=61.82, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol - 484.3033 1.467 61.82 (483.2946, 2832.82)(484.2987, 931.79)(485.3084, 1391.63) FindByMolecularFeature C25 H42 O6 6 3-Methyluridine 3-Methyluridine [ C10 H14 N2 O6, overall=36.96, db=36.96, CAS ID=2140-69-4, METLIN ID=7077, HMP ID=HMDB04813 ] 2140-69-4 3-Methyluridine - 258.0847 1.6173334 36.96 (293.0566, 2155.98)(257.0784, 3616.47)(258.078, 778.19)(259.0716, 1064.61)(317.0993, 881.62)(303.082, 1083.46) FindByMolecularFeature C10 H14 N2 O6 6 HMDB04813 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B [ C27 H27 N3 O6 S, overall=56.88, db=56.88, CAS ID=219583-05-8, METLIN ID=3060 ] 219583-05-8 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B - 581.1876 1.0548333 56.88 (580.1804, 3542.44)(581.1808, 1763.13)(582.1799, 746.31) FindByMolecularFeature C27 H27 N3 O6 S 6 456.3237@1.1108333 456.3237@1.1108333 - 456.3237 1.1108333 (455.318, 1871.0)(456.3091, 1197.86)(457.3, 4642.15)(458.3032, 1164.52) FindByMolecularFeature 6 5(S),12(R)-DiHETE 5(S),12(R)-DiHETE [ C20 H32 O4, overall=82.36, db=82.36, CAS ID=71652-82-9, METLIN ID=43389 ] 71652-82-9 5(S),12(R)-DiHETE - 336.2302 1.1165 82.36 (335.2229, 3134.8)(336.2268, 777.78) FindByMolecularFeature C20 H32 O4 6 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone [ C17 H12 O7, overall=77.71, db=77.71, Lipid ID=LMPK12050368, METLIN ID=47872 ] 5,3'-Dihydroxy-2'-methoxy-6,7-methylenedioxyisoflavone - 328.0589 1.1018333 77.71 (327.0516, 9599.77)(328.0564, 1387.86) FindByMolecularFeature C17 H12 O7 6 LMPK12050368 530.2071@1.1135 530.2071@1.1135 - 530.2071 1.1135 (529.1998, 2023.29)(530.2003, 1084.14)(531.193, 1582.08)(532.19, 272.38)(533.1836, 590.08) FindByMolecularFeature 6 555.9643@1.4261667 555.9643@1.4261667 - 555.9643 1.4261667 (554.957, 2869.37)(555.9529, 1443.14)(556.9508, 4284.26)(557.9524, 1718.64)(558.9478, 4004.44) FindByMolecularFeature 6 5a-Dihydrotestosterone sulfate -1.031 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=65.42, db=65.42, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -1.031 - 416.1867 1.031 65.42 (415.179, 5860.47)(416.1834, 1763.41) FindByMolecularFeature C19 H30 O5 S 6 LMST05020023 5-Oxoavermectin ''1b'' aglycone 5-Oxoavermectin ''1b'' aglycone [ C33 H44 O8, overall=72.10, db=72.10, CAS ID=, KEGG ID=C11962, METLIN ID=63685 ] 5-Oxoavermectin ''1b'' aglycone - 614.3068 5.9673333 72.1 C11962 (613.2996, 4103.86)(614.3053, 1369.88)(615.3152, 723.42) FindByMolecularFeature C33 H44 O8 6 6-(2-Chloroallylthio)purine 6-(2-Chloroallylthio)purine [ C8 H7 Cl N4 S, overall=44.73, db=44.73, KEGG ID=C15397, METLIN ID=70866 ] 6-(2-Chloroallylthio)purine - 226.0019 1.1983333 44.73 C15397 (224.9984, 9868.35)(225.9987, 2027.08)(226.9966, 1403.89) FindByMolecularFeature C8 H7 Cl N4 S 6 6-(2-Chloroallylthio)purine -5.412 6-(2-Chloroallylthio)purine [ C8 H7 Cl N4 S, overall=56.83, db=56.83, KEGG ID=C15397, METLIN ID=70866 ] 6-(2-Chloroallylthio)purine -5.412 - 272.0114 5.412 56.83 C15397 (543.0133, 969.74)(271.0042, 31099.18)(272.0065, 2180.32)(273.0014, 2914.8) FindByMolecularFeature C8 H7 Cl N4 S 6 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=71.33, db=71.33, KEGG ID=C15256, METLIN ID=70733 ] 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate - 468.2174 1.0688332 71.33 C15256 (467.2101, 4444.52)(468.2128, 1426.58) FindByMolecularFeature C23 H31 F O6 6 6-Thiouric acid 6-Thiouric acid [ C5 H4 N4 O2 S, overall=71.60, db=71.60, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ] 2002-60-0 6-Thiouric acid - 244.0254 1.2576666 71.6 C16613 (243.018, 30583.86)(244.0262, 5801.41)(245.0189, 2317.64) FindByMolecularFeature C5 H4 N4 O2 S 6 7-Dehydrologanin tetraacetate 7-Dehydrologanin tetraacetate [ C25 H32 O14, overall=65.39, db=65.39, KEGG ID=C11668, METLIN ID=41178 ] 7-Dehydrologanin tetraacetate - 556.179 0.9208333 65.39 C11668 (555.1723, 6030.79)(556.1781, 2673.61)(557.173, 1474.98) FindByMolecularFeature C25 H32 O14 6 8-Demethyllatifolin -2.4451668 8-Demethyllatifolin [ C18 H16 O6, overall=66.86, db=66.86, Lipid ID=LMPK12112685, METLIN ID=51099 ] 8-Demethyllatifolin -2.4451668 - 328.0942 2.4451668 66.86 (327.0871, 5069.88)(328.0919, 1717.0)(329.0889, 803.17) FindByMolecularFeature C18 H16 O6 6 LMPK12112685 902.8544@5.701 902.8544@5.701 - 902.8544 5.701 (901.8471, 3026.43)(902.83, 2287.49) FindByMolecularFeature 6 92.9749@2.1833332 92.9749@2.1833332 - 92.9749 2.1833332 (244.9616, 1177.64)(127.9435, 1896.84)(230.9461, 870.16)(91.9678, 1460.46) FindByMolecularFeature 6 958.9765@2.1738331 958.9765@2.1738331 - 958.9765 2.1738331 (957.9692, 5939.21)(958.972, 734.96) FindByMolecularFeature 6 97.9311@2.4058332 97.9311@2.4058332 - 97.9311 2.4058332 (132.9007, 5381.57)(133.9058, 766.13)(96.9223, 1650.63)(142.926, 3074.38)(143.9314, 1049.58)(144.9245, 2417.34) FindByMolecularFeature 6 970.8443@5.67 970.8443@5.67 - 970.8443 5.67 (969.8346, 3272.12)(970.8282, 731.97) FindByMolecularFeature 6 Acamprosate Acamprosate [ C5 H11 N O4 S, overall=84.57, db=84.57, CAS ID=77337-76-9, METLIN ID=753 ] 77337-76-9 Acamprosate - 181.0407 2.6606667 84.57 (180.0334, 12450.92)(181.0342, 1330.79)(182.0265, 293.38) FindByMolecularFeature C5 H11 N O4 S 6 Acetylenedicarboxylate -5.7765 Acetylenedicarboxylate [ C4 H2 O4, overall=53.94, db=53.94, CAS ID=142-45-0, KEGG ID=C03248, METLIN ID=63238 ] 142-45-0 Acetylenedicarboxylate -5.7765 - 113.993 5.7765 53.94 C03248 (112.9855, 12760.79)(113.9901, 997.09) FindByMolecularFeature C4 H2 O4 6 AK-toxin I AK-toxin I [ C23 H27 N O6, overall=75.26, db=75.26, CAS ID=85146-09-4, KEGG ID=C16787, METLIN ID=71341 ] 85146-09-4 AK-toxin I - 413.1873 1.499 75.26 C16787 (412.1793, 9751.36)(413.1829, 2325.47)(414.1832, 946.34) FindByMolecularFeature C23 H27 N O6 6 Angolensic Acid, Methyl Ester -1.4619999 Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=76.71, db=76.71, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester -1.4619999 - 516.2354 1.4619999 76.71 (515.2279, 4309.97)(516.2316, 1359.89) FindByMolecularFeature C27 H34 O7 6 Butopyronoxyl Butopyronoxyl [ C12 H18 O4, overall=86.10, db=86.10, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl - 226.1201 1.3928334 86.1 C19142 (225.113, 7148.85)(226.1169, 1021.42) FindByMolecularFeature C12 H18 O4 6 C10 H4 O4 -2.3086667 [ C10 H4 O4, overall=40.63, db=0.00, mfg=81.27 ] C10 H4 O4 -2.3086667 - 188.0112 2.3086667 40.63 (375.0178, 644.6)(222.9791, 965.76)(187.0039, 2036.75)(247.0279, 871.3)(233.0093, 9771.35)(234.0107, 1286.86) FindByMolecularFeature C10 H4 O4 6 C11 H20 O8 [ C11 H20 O8, overall=44.68, db=0.00, mfg=89.35 ] C11 H20 O8 - 280.1158 5.685667 44.68 (279.1086, 9558.64)(280.1123, 1844.47)(325.1135, 11899.12)(326.1174, 1745.96)(327.1254, 754.04) FindByMolecularFeature C11 H20 O8 6 C13 H Cl2 N O4 [ C13 H Cl2 N O4, overall=42.26, db=0.00, mfg=84.53 ] C13 H Cl2 N O4 - 304.9283 2.7691667 42.26 (339.8981, 3357.1)(340.9037, 960.27)(303.921, 6172.32)(304.9253, 863.87)(305.9185, 3399.04)(306.9246, 571.0) FindByMolecularFeature C13 H Cl2 N O4 6 C13 H N S3 [ C13 H N S3, overall=41.68, db=0.00, mfg=83.36 ] C13 H N S3 - 266.9264 2.0073333 41.68 (265.9191, 14815.45)(266.9202, 2356.57)(267.9194, 1449.46)(325.9445, 622.33) FindByMolecularFeature C13 H N S3 6 C13 H14 N4 O5 [ C13 H14 N4 O5, overall=43.30, db=0.00, mfg=86.59 ] C13 H14 N4 O5 - 306.095 2.0941665 43.3 (341.0645, 13106.21)(342.069, 2482.2)(343.0664, 5037.0)(344.0712, 972.19)(345.08, 551.9)(305.0877, 3746.27)(306.088, 812.0)(307.0735, 796.22)(351.0899, 860.13) FindByMolecularFeature C13 H14 N4 O5 6 C13 H35 N14 O3 [ C13 H35 N14 O3, overall=23.81, db=0.00, mfg=47.62 ] C13 H35 N14 O3 - 435.3023 1.34 23.81 (470.2711, 1574.53)(434.2948, 2618.05)(494.3161, 1611.03) FindByMolecularFeature C13 H35 N14 O3 6 C14 H20 N2 [ C14 H20 N2, overall=38.32, db=0.00, mfg=76.65 ] C14 H20 N2 - 216.1656 1.1921667 38.32 (215.1567, 9888.45)(216.1608, 1462.85) FindByMolecularFeature C14 H20 N2 6 C15 H N O5 -2.8666668 [ C15 H N O5, overall=39.14, db=0.00, mfg=78.28 ] C15 H N O5 -2.8666668 - 274.9862 2.8666668 39.14 (309.9544, 533.69)(273.9783, 3197.79)(274.9798, 802.5)(333.9998, 2589.08)(335.0026, 625.3)(319.9848, 9456.8)(320.9987, 2420.71)(321.9892, 942.28) FindByMolecularFeature C15 H N O5 6 C15 H N O7 S [ C15 H N O7 S, overall=46.67, db=0.00, mfg=93.33 ] C15 H N O7 S - 338.9478 1.3953334 46.67 (337.9408, 4201.13)(338.9445, 1290.49)(339.9446, 932.8)(397.9622, 1459.55)(383.9459, 9121.86)(384.9483, 1987.16)(385.9467, 1126.72) FindByMolecularFeature C15 H N O7 S 6 C15 H4 N2 S3 [ C15 H4 N2 S3, overall=44.91, db=0.00, mfg=89.82 ] C15 H4 N2 S3 - 307.9531 3.2085 44.91 (306.9459, 4521.91)(307.9474, 751.66)(308.9462, 578.42)(366.9666, 1530.36)(352.9515, 3571.43)(353.9519, 951.77) FindByMolecularFeature C15 H4 N2 S3 6 C16 H N O8 S -1.2164999 [ C16 H N O8 S, overall=35.06, db=0.00, mfg=70.12 ] C16 H N O8 S -1.2164999 - 366.9425 1.2164999 35.06 (365.9348, 7921.19)(366.9391, 2767.64)(367.9383, 1110.69) FindByMolecularFeature C16 H N O8 S 6 C16 H5 N S2 [ C16 H5 N S2, overall=42.42, db=0.00, mfg=84.83 ] C16 H5 N S2 - 274.9866 2.918 42.42 (309.9553, 1704.92)(273.9792, 2646.13)(274.9813, 1083.86)(334.0001, 4371.13)(335.0048, 1161.65)(336.0011, 688.0)(319.9845, 13957.96)(320.9991, 4417.06)(321.9914, 1782.18) FindByMolecularFeature C16 H5 N S2 6 C17 H13 N8 O4 [ C17 H13 N8 O4, overall=35.28, db=0.00, mfg=70.56 ] C17 H13 N8 O4 - 393.1061 1.487 35.28 (392.0983, 5510.43)(393.1039, 1549.33) FindByMolecularFeature C17 H13 N8 O4 6 C17 H4 N O20 S2 [ C17 H4 N O20 S2, overall=42.15, db=0.00, mfg=84.30 ] C17 H4 N O20 S2 - 605.8788 5.7374997 42.15 (1256.7448, 962.67)(604.871, 6934.99)(605.8765, 1091.52)(606.8718, 880.26) FindByMolecularFeature C17 H4 N O20 S2 6 C17 H5 Cl O3 S [ C17 H5 Cl O3 S, overall=23.81, db=0.00, mfg=47.62 ] C17 H5 Cl O3 S - 323.9677 1.5723333 23.81 (322.9609, 3149.1)(323.9556, 2052.2)(368.963, 1694.65) FindByMolecularFeature C17 H5 Cl O3 S 6 C19 H28 Cl2 N2 O9 S3 [ C19 H28 Cl2 N2 O9 S3, overall=38.87, db=0.00, mfg=77.74 ] C19 H28 Cl2 N2 O9 S3 - 594.0319 1.4200001 38.87 (593.0241, 4592.45)(594.0368, 1095.3)(595.0244, 3623.24)(596.0311, 849.57)(597.0216, 1545.37)(639.0336, 802.22) FindByMolecularFeature C19 H28 Cl2 N2 O9 S3 6 C20 H2 Cl N2 O2 S [ C20 H2 Cl N2 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C20 H2 Cl N2 O2 S - 368.9583 1.6576668 23.81 (403.922, 3252.74)(367.939, 1562.88)(368.939, 844.23)(369.924, 781.81) FindByMolecularFeature C20 H2 Cl N2 O2 S 6 C20 H29 Cl3 N6 O19 S [ C20 H29 Cl3 N6 O19 S, overall=42.51, db=0.00, mfg=85.02 ] C20 H29 Cl3 N6 O19 S - 794.0272 1.4281667 42.51 (793.019, 5795.82)(794.0216, 1525.01)(795.0166, 4567.09)(796.018, 1677.09)(797.0154, 2625.13) FindByMolecularFeature C20 H29 Cl3 N6 O19 S 6 C20 H7 N O4 [ C20 H7 N O4, overall=36.37, db=0.00, mfg=72.73 ] C20 H7 N O4 - 325.0379 1.5251665 36.37 (360.0073, 2263.16)(361.0088, 863.32)(362.0045, 1188.39)(324.0308, 2062.43) FindByMolecularFeature C20 H7 N O4 6 C21 H3 N2 O5 S [ C21 H3 N2 O5 S, overall=46.66, db=0.00, mfg=93.33 ] C21 H3 N2 O5 S - 394.9765 1.3363333 46.66 (393.9692, 8852.47)(394.9737, 2230.41)(395.9708, 1020.39)(439.9751, 815.49) FindByMolecularFeature C21 H3 N2 O5 S 6 C21 H33 N O6 S [ C21 H33 N O6 S, overall=48.42, db=0.00, mfg=96.84 ] C21 H33 N O6 S - 427.2022 1.4981666 48.42 (426.195, 24799.17)(427.1997, 6091.3)(428.1961, 1958.82) FindByMolecularFeature C21 H33 N O6 S 6 C22 H11 N6 S3 [ C22 H11 N6 S3, overall=46.00, db=0.00, mfg=92.01 ] C22 H11 N6 S3 - 455.0209 6.2400002 46 (454.0137, 4932.12)(455.016, 1235.15)(456.0142, 882.15) FindByMolecularFeature C22 H11 N6 S3 6 C22 H15 Cl2 N O4 [ C22 H15 Cl2 N O4, overall=37.77, db=0.00, mfg=75.53 ] C22 H15 Cl2 N O4 - 427.0389 2.6686666 37.77 (462.0102, 1991.15)(463.0169, 939.67)(464.009, 1748.03)(426.0296, 3780.56)(427.0347, 1011.93)(428.0284, 2667.18) FindByMolecularFeature C22 H15 Cl2 N O4 6 C22 H3 N O4 S3 [ C22 H3 N O4 S3, overall=44.30, db=0.00, mfg=88.61 ] C22 H3 N O4 S3 - 440.9214 1.2146667 44.3 (439.9144, 13084.87)(440.9154, 3720.25)(441.9116, 2207.44)(499.9313, 943.89)(485.9191, 3247.12)(486.9204, 1014.6)(487.9313, 1082.01) FindByMolecularFeature C22 H3 N O4 S3 6 C22 H6 Cl3 N8 O4 [ C22 H6 Cl3 N8 O4, overall=46.85, db=0.00, mfg=93.71 ] C22 H6 Cl3 N8 O4 - 550.9578 1.4269999 46.85 (549.9505, 13736.1)(550.9527, 4167.03)(551.9479, 13890.84)(552.9512, 4147.99)(553.947, 5451.4) FindByMolecularFeature C22 H6 Cl3 N8 O4 6 C23 H9 N8 [ C23 H9 N8, overall=38.39, db=0.00, mfg=76.78 ] C23 H9 N8 - 397.0952 2.6711667 38.39 (396.0881, 4675.84)(397.0902, 1600.88) FindByMolecularFeature C23 H9 N8 6 C25 H35 N4 O6 S [ C25 H35 N4 O6 S, overall=45.14, db=0.00, mfg=90.27 ] C25 H35 N4 O6 S - 519.2285 1.6023334 45.14 (518.2205, 4436.49)(519.224, 1404.9)(520.2239, 719.33) FindByMolecularFeature C25 H35 N4 O6 S 6 C29 H25 N7 O13 S5 [ C29 H25 N7 O13 S5, overall=32.29, db=0.00, mfg=64.58 ] C29 H25 N7 O13 S5 - 839.0134 2.3418334 32.29 (838.0051, 1798.73)(839.0025, 1090.31)(840.001, 980.04) FindByMolecularFeature C29 H25 N7 O13 S5 6 C29 H4 N6 O2 [ C29 H4 N6 O2, overall=36.23, db=0.00, mfg=72.46 ] C29 H4 N6 O2 - 468.0382 2.914667 36.23 (467.0309, 2926.91)(468.0378, 949.23) FindByMolecularFeature C29 H4 N6 O2 6 C29 H40 Cl2 N9 [ C29 H40 Cl2 N9, overall=35.26, db=0.00, mfg=70.51 ] C29 H40 Cl2 N9 - 584.2761 1.6966667 35.26 (583.2682, 3692.53)(584.2713, 1857.92)(585.2714, 3523.32)(586.2732, 893.29)(643.2969, 862.72) FindByMolecularFeature C29 H40 Cl2 N9 6 C29 N O6 S [ C29 N O6 S, overall=34.28, db=0.00, mfg=68.55 ] C29 N O6 S - 489.9476 1.4275001 34.28 (524.9164, 3680.37)(525.9109, 1587.54)(526.914, 1579.59)(488.9413, 1553.16) FindByMolecularFeature C29 N O6 S 6 C3 H2 Cl O -2.3296669 [ C3 H2 Cl O, overall=23.02, db=0.00, mfg=46.03 ] C3 H2 Cl O -2.3296669 - 88.9799 2.3296669 23.02 (176.9522, 1421.41)(123.9494, 5279.15)(87.9726, 10675.21) FindByMolecularFeature C3 H2 Cl O 6 C3 H8 O4 S [ C3 H8 O4 S, overall=46.47, db=0.00, mfg=92.95 ] C3 H8 O4 S - 140.0149 1.495 46.47 (279.0225, 808.69)(139.0072, 34384.84)(140.0102, 1954.84)(141.0105, 1218.45)(185.0122, 2017.91) FindByMolecularFeature C3 H8 O4 S 6 C31 H29 Cl2 N O3 [ C31 H29 Cl2 N O3, overall=41.28, db=0.00, mfg=82.56 ] C31 H29 Cl2 N O3 - 533.1518 1.6793333 41.28 (568.1211, 3552.81)(569.1282, 1119.24)(570.1196, 3207.95)(571.126, 1358.62)(572.1171, 1202.94)(532.1456, 2462.49)(533.1504, 1328.17)(534.1456, 1604.69) FindByMolecularFeature C31 H29 Cl2 N O3 6 C31 H4 N3 S2 [ C31 H4 N3 S2, overall=47.04, db=0.00, mfg=94.08 ] C31 H4 N3 S2 - 481.9839 1.3365 47.04 (480.9766, 8973.07)(481.9803, 2803.81)(482.9771, 1327.29) FindByMolecularFeature C31 H4 N3 S2 6 C32 H21 Cl2 N4 O4 [ C32 H21 Cl2 N4 O4, overall=30.61, db=0.00, mfg=61.22 ] C32 H21 Cl2 N4 O4 - 595.0988 1.1256666 30.61 (594.0915, 1399.96)(595.0846, 776.65)(596.0839, 1306.98)(597.0839, 644.96) FindByMolecularFeature C32 H21 Cl2 N4 O4 6 C32 H24 Cl N3 O2 [ C32 H24 Cl N3 O2, overall=42.04, db=0.00, mfg=84.09 ] C32 H24 Cl N3 O2 - 517.1526 1.2659999 42.04 (552.1229, 3686.0)(553.1261, 1489.49)(554.1239, 2899.34)(555.1297, 931.59)(556.1223, 1155.16)(516.1494, 1231.27)(517.1579, 717.47)(518.1465, 1052.98) FindByMolecularFeature C32 H24 Cl N3 O2 6 C33 H69 Cl N O3 [ C33 H69 Cl N O3, overall=36.84, db=0.00, mfg=73.69 ] C33 H69 Cl N O3 - 562.4938 1.0818334 36.84 (561.4865, 6578.21)(562.4901, 2099.57)(563.5021, 2115.19) FindByMolecularFeature C33 H69 Cl N O3 6 C34 H67 N O6 S [ C34 H67 N O6 S, overall=48.15, db=0.00, mfg=96.30 ] C34 H67 N O6 S - 617.4685 1.0271667 48.15 (616.4615, 6129.16)(617.4653, 2129.13)(618.4633, 814.11) FindByMolecularFeature C34 H67 N O6 S 6 C34 H70 O20 [ C34 H70 O20, overall=48.62, db=0.00, mfg=97.24 ] C34 H70 O20 - 798.4453 5.7886662 48.62 (797.4381, 11779.17)(798.4419, 4180.21)(799.446, 1248.88) FindByMolecularFeature C34 H70 O20 6 C35 H35 N O S2 -1.8386668 [ C35 H35 N O S2, overall=44.83, db=0.00, mfg=89.65 ] C35 H35 N O S2 -1.8386668 - 549.216 1.8386668 44.83 (548.2087, 8858.35)(549.2116, 3750.87)(550.214, 1501.33)(594.2148, 1021.13) FindByMolecularFeature C35 H35 N O S2 6 C35 H39 O S5 [ C35 H39 O S5, overall=40.45, db=0.00, mfg=80.90 ] C35 H39 O S5 - 635.157 1.1356667 40.45 (634.1516, 2607.04)(635.1552, 1163.26)(636.1537, 919.98)(680.1555, 1242.25) FindByMolecularFeature C35 H39 O S5 6 C36 H55 Cl3 N7 O3 S2 [ C36 H55 Cl3 N7 O3 S2, overall=46.67, db=0.00, mfg=93.33 ] C36 H55 Cl3 N7 O3 S2 - 802.286 1.4316667 46.67 (801.2789, 3236.43)(802.2806, 1678.53)(803.2773, 3308.46)(804.281, 1397.7)(805.2765, 1768.84)(806.2811, 516.64)(807.2798, 216.82) FindByMolecularFeature C36 H55 Cl3 N7 O3 S2 6 C38 H3 Cl2 N2 O S [ C38 H3 Cl2 N2 O S, overall=29.22, db=0.00, mfg=58.44 ] C38 H3 Cl2 N2 O S - 604.9326 1.4271666 29.22 (603.9254, 1287.38)(604.943, 747.37)(605.922, 1260.26)(606.939, 263.78) FindByMolecularFeature C38 H3 Cl2 N2 O S 6 C4 H6 N3 O S4 [ C4 H6 N3 O S4, overall=41.57, db=0.00, mfg=83.14 ] C4 H6 N3 O S4 - 239.9391 3.0893333 41.57 (238.9318, 7306.99)(239.932, 1093.7)(240.9313, 1303.22) FindByMolecularFeature C4 H6 N3 O S4 6 C40 H27 N2 S2 [ C40 H27 N2 S2, overall=37.96, db=0.00, mfg=75.92 ] C40 H27 N2 S2 - 599.1614 1.1094999 37.96 (598.1545, 2278.02)(599.1606, 1193.09)(600.1582, 685.99)(658.1745, 3145.95)(659.1819, 1637.48) FindByMolecularFeature C40 H27 N2 S2 6 C41 H25 Cl N2 O3 [ C41 H25 Cl N2 O3, overall=27.66, db=0.00, mfg=55.32 ] C41 H25 Cl N2 O3 - 628.1581 1.1131666 27.66 (627.1508, 1791.53)(628.1612, 1105.12)(629.1341, 1013.8) FindByMolecularFeature C41 H25 Cl N2 O3 6 C41 H29 N2 S2 [ C41 H29 N2 S2, overall=48.05, db=0.00, mfg=96.11 ] C41 H29 N2 S2 - 613.1765 1.077 48.05 (612.1698, 18138.46)(613.172, 7423.27)(614.173, 3306.55)(615.1741, 934.92)(658.1732, 991.47) FindByMolecularFeature C41 H29 N2 S2 6 C47 H22 Cl N7 S [ C47 H22 Cl N7 S, overall=33.35, db=0.00, mfg=66.70 ] C47 H22 Cl N7 S - 751.1357 1.0538334 33.35 (750.1284, 1549.23)(751.1291, 1135.48)(752.1237, 955.77) FindByMolecularFeature C47 H22 Cl N7 S 6 C5 H5 O6 S5 [ C5 H5 O6 S5, overall=23.80, db=0.00, mfg=47.61 ] C5 H5 O6 S5 - 320.8626 1.2138333 23.8 (355.8383, 1539.69)(319.8556, 2508.91) FindByMolecularFeature C5 H5 O6 S5 6 C5 H7 Cl2 N O3 -2.2418334 [ C5 H7 Cl2 N O3, overall=23.69, db=0.00, mfg=47.38 ] C5 H7 Cl2 N O3 -2.2418334 - 198.9802 2.2418334 23.69 (396.954, 1283.53)(197.9728, 4740.43) FindByMolecularFeature C5 H7 Cl2 N O3 6 C54 H70 N4 S2 [ C54 H70 N4 S2, overall=40.37, db=0.00, mfg=80.75 ] C54 H70 N4 S2 - 838.5051 1.3385 40.37 (873.4739, 2436.35)(874.475, 1281.56)(875.4731, 1273.6)(837.4987, 2782.68)(838.5012, 1621.11)(839.4908, 834.85) FindByMolecularFeature C54 H70 N4 S2 6 C58 H8 Cl N9 O3 S [ C58 H8 Cl N9 O3 S, overall=34.03, db=0.00, mfg=68.06 ] C58 H8 Cl N9 O3 S - 945.0207 2.3633335 34.03 (944.0123, 1362.08)(945.0105, 1130.75)(946.0071, 1302.82)(947.0083, 474.7) FindByMolecularFeature C58 H8 Cl N9 O3 S 6 C6 H2 Cl O2 S5 [ C6 H2 Cl O2 S5, overall=32.31, db=0.00, mfg=64.62 ] C6 H2 Cl O2 S5 - 300.8376 2.1044998 32.31 (299.8297, 3211.07)(300.8311, 694.54)(301.8272, 2137.16) FindByMolecularFeature C6 H2 Cl O2 S5 6 C6 H4 Cl O S3 -1.1091667 [ C6 H4 Cl O S3, overall=34.54, db=0.00, mfg=69.08 ] C6 H4 Cl O S3 -1.1091667 - 222.9103 1.1091667 34.54 (221.903, 5173.42)(222.9039, 1291.72)(223.8998, 2600.49) FindByMolecularFeature C6 H4 Cl O S3 6 C6 H5 Cl2 O10 [ C6 H5 Cl2 O10, overall=23.81, db=0.00, mfg=47.62 ] C6 H5 Cl2 O10 - 306.9256 2.878 23.81 (341.8954, 4067.75)(342.9047, 961.57)(305.9187, 4980.13)(365.9349, 3297.79) FindByMolecularFeature C6 H5 Cl2 O10 6 C6 H9 Cl2 N S [ C6 H9 Cl2 N S, overall=40.34, db=0.00, mfg=80.68 ] C6 H9 Cl2 N S - 196.9839 2.2815 40.34 (195.9763, 8700.56)(196.9751, 712.27)(197.9729, 4768.78) FindByMolecularFeature C6 H9 Cl2 N S 6 C7 H3 N O6 S [ C7 H3 N O6 S, overall=27.08, db=0.00, mfg=54.15 ] C7 H3 N O6 S - 228.9677 6.067333 27.08 (227.9609, 3677.82)(287.9817, 9871.97)(288.9819, 2316.45)(273.9666, 777.34) FindByMolecularFeature C7 H3 N O6 S 6 C8 H20 N6 O [ C8 H20 N6 O, overall=29.89, db=0.00, mfg=59.77 ] C8 H20 N6 O - 216.168 1.1923333 29.89 (215.1607, 8931.13)(216.1641, 1720.43) FindByMolecularFeature C8 H20 N6 O 6 C8 H3 Cl N2 O2 [ C8 H3 Cl N2 O2, overall=23.79, db=0.00, mfg=47.58 ] C8 H3 Cl N2 O2 - 193.9871 2.3133333 23.79 (192.9798, 1969.02)(238.9866, 1154.25) FindByMolecularFeature C8 H3 Cl N2 O2 6 C8 H5 Cl2 N2 O S2 [ C8 H5 Cl2 N2 O S2, overall=23.80, db=0.00, mfg=47.61 ] C8 H5 Cl2 N2 O S2 - 278.9237 1.2088333 23.8 (313.8915, 1870.73)(277.9196, 2494.29)(278.924, 779.03)(337.9371, 3064.18)(338.9367, 915.41) FindByMolecularFeature C8 H5 Cl2 N2 O S2 6 C8 H6 N2 O S2 [ C8 H6 N2 O S2, overall=41.37, db=0.00, mfg=82.75 ] C8 H6 N2 O S2 - 209.9922 5.4133334 41.37 (208.985, 28555.74)(209.9885, 1056.94)(210.9839, 1485.87) FindByMolecularFeature C8 H6 N2 O S2 6 Capsianoside I Capsianoside I [ C32 H52 O14, overall=31.41, db=31.41, CAS ID=121924-04-7, METLIN ID=58117, HMP ID=HMDB02318 ] 121924-04-7 Capsianoside I - 660.3405 1.6911665 31.41 (695.305, 1458.01)(659.3351, 5578.74)(660.3402, 2166.83) FindByMolecularFeature C32 H52 O14 6 HMDB02318 Carboxytolbutamide Carboxytolbutamide [ C12 H16 N2 O5 S, overall=50.47, db=50.47, CAS ID=2224-10-4, METLIN ID=2870 ] 10/4/2224 Carboxytolbutamide - 300.0783 2.3978333 50.47 (299.0712, 4282.0)(300.0844, 959.38)(301.0698, 2133.04)(302.0781, 207.04)(345.0796, 876.37) FindByMolecularFeature C12 H16 N2 O5 S 6 Carumonam Carumonam [ C12 H14 N6 O10 S2, overall=67.82, db=67.82, CAS ID=86832-68-0, KEGG ID=C13016, METLIN ID=69523 ] 86832-68-0 Carumonam - 466.0221 1.4278332 67.82 C13016 (465.0148, 2699.13)(466.015, 1348.68)(467.0134, 2790.44)(468.0129, 1028.74)(469.0079, 1771.65) FindByMolecularFeature C12 H14 N6 O10 S2 6 Chlorquinaldol Chlorquinaldol [ C10 H7 Cl2 N O, overall=47.14, db=47.14, CAS ID=72-80-0, METLIN ID=43894 ] 72-80-0 Chlorquinaldol - 287.0098 1.1193334 47.14 (286.0025, 14709.68)(287.0065, 2184.63) FindByMolecularFeature C10 H7 Cl2 N O 6 Desmethyldescarbamoylnovobiocin Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=75.61, db=75.61, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ] Desmethyldescarbamoylnovobiocin - 555.2109 1.0083333 75.61 C12475 (554.2037, 7978.24)(555.2055, 2467.21) FindByMolecularFeature C29 H33 N O10 6 dicloxacillin dicloxacillin [ C19 H17 Cl2 N3 O5 S, overall=40.75, db=40.75, CAS ID=3116-76-5, KEGG ID=C06950, METLIN ID=3981 ] 3116-76-5 dicloxacillin - 469.0225 1.73 40.75 C06950 (468.0153, 5459.51)(469.0172, 2253.42)(470.0194, 891.69) FindByMolecularFeature C19 H17 Cl2 N3 O5 S 6 Dihydrocelastryl Diacetate Dihydrocelastryl Diacetate [ C33 H44 O6, overall=77.93, db=77.93, CAS ID=, METLIN ID=44211 ] Dihydrocelastryl Diacetate - 536.3167 0.86583346 77.93 (535.3094, 26887.87)(536.3129, 8734.6)(537.3118, 3126.64)(538.3186, 437.49) FindByMolecularFeature C33 H44 O6 6 Dihydromacarpine Dihydromacarpine [ C22 H19 N O6, overall=78.38, db=78.38, CAS ID=77785-12-7, KEGG ID=C05316, METLIN ID=64389 ] 77785-12-7 Dihydromacarpine - 453.1427 0.8985 78.38 C05316 (452.1357, 7258.34)(453.1375, 1682.69) FindByMolecularFeature C22 H19 N O6 6 Equilin sulfate Equilin sulfate [ C18 H20 O5 S, overall=87.47, db=87.47, CAS ID=16680-47-0, KEGG ID=C13416, METLIN ID=69572 ] 16680-47-0 Equilin sulfate - 348.1029 5.688667 87.47 C13416 (347.0957, 12820.66)(348.0994, 2072.89)(349.1044, 768.19) FindByMolecularFeature C18 H20 O5 S 6 Erosone Erosone [ C20 H16 O6, overall=54.57, db=54.57, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone - 352.0926 1.466 54.57 (387.0643, 1422.1)(351.0854, 5586.72)(352.0904, 967.91)(353.0883, 1031.21) FindByMolecularFeature C20 H16 O6 6 LMPK12060010 Flurogestone acetate Flurogestone acetate [ C23 H31 F O5, overall=62.78, db=62.78, CAS ID=2529-45-5, KEGG ID=C15432, METLIN ID=70901 ] 2529-45-5 Flurogestone acetate - 452.2229 0.91 62.78 C15432 (451.2151, 3142.23)(452.2182, 1225.95) FindByMolecularFeature C23 H31 F O5 6 Gemfibrozil, metabolite II Gemfibrozil, metabolite II [ C15 H22 O3, overall=54.63, db=54.63, CAS ID=, METLIN ID=3025 ] Gemfibrozil, metabolite II - 250.1567 1.0911667 54.63 (285.1253, 1523.64)(249.1494, 10117.0)(250.15, 3117.21)(309.1706, 1637.09) FindByMolecularFeature C15 H22 O3 6 Gln Glu Ile Gln Glu Ile [ C16 H28 N4 O7, overall=51.39, db=51.39, METLIN ID=17986 ] Gln Glu Ile - 448.2139 1.2344999 51.39 (447.2118, 2624.27)(448.2112, 1831.52) FindByMolecularFeature C16 H28 N4 O7 6 Gln Phe Leu Gln Phe Leu [ C20 H30 N4 O5, overall=55.46, db=55.46, METLIN ID=21065 ] Gln Phe Leu - 466.2457 1.7915001 55.46 (465.2384, 8711.37)(466.2427, 3017.38)(467.2372, 3468.87) FindByMolecularFeature C20 H30 N4 O5 6 Gln Phe Leu -1.6831665 Gln Phe Leu [ C20 H30 N4 O5, overall=58.94, db=58.94, METLIN ID=21065 ] Gln Phe Leu -1.6831665 - 466.2457 1.6831665 58.94 (465.2385, 18534.68)(466.2422, 5578.23)(467.2369, 7006.71)(468.24, 1855.82)(469.2424, 242.51) FindByMolecularFeature C20 H30 N4 O5 6 Harderoporphyrinogen Harderoporphyrinogen [ C35 H42 N4 O6, overall=72.00, db=72.00, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ] 42607-18-1 Harderoporphyrinogen - 614.3072 1.4175 72 (649.2739, 1263.39)(613.2998, 5113.22)(614.3033, 1981.37)(615.3054, 918.64) FindByMolecularFeature C35 H42 N4 O6 6 HMDB02160 Harderoporphyrinogen -1.4571667 Harderoporphyrinogen [ C35 H42 N4 O6, overall=83.39, db=83.39, CAS ID=42607-18-1, METLIN ID=6518, HMP ID=HMDB02160 ] 42607-18-1 Harderoporphyrinogen -1.4571667 - 614.3076 1.4571667 83.39 (649.274, 1675.04)(613.3, 9743.18)(614.3036, 3719.11)(615.3083, 1211.71) FindByMolecularFeature C35 H42 N4 O6 6 HMDB02160 His Cys Gln His Cys Gln [ C14 H22 N6 O5 S, overall=79.70, db=79.70, METLIN ID=21652 ] His Cys Gln - 386.1395 0.8076667 79.7 (385.1322, 26114.75)(386.1357, 5115.78)(387.135, 1913.56) FindByMolecularFeature C14 H22 N6 O5 S 6 Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) [ C19 H30 O9 S, overall=90.70, db=90.70, CAS ID=741632-17-7, METLIN ID=767 ] 741632-17-7 Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-) - 434.1609 1.4141668 90.7 (433.1541, 6662.16)(434.1557, 1846.35)(435.1546, 783.2) FindByMolecularFeature C19 H30 O9 S 6 Idebenone Metabolite (QS-10) Idebenone Metabolite (QS-10) [ C19 H28 O6, overall=80.10, db=80.10, CAS ID=58185-99-2, METLIN ID=758 ] 58185-99-2 Idebenone Metabolite (QS-10) - 352.1884 1.7088332 80.1 (351.1811, 5714.0)(352.1843, 1440.32) FindByMolecularFeature C19 H28 O6 6 Kni 102 Kni 102 [ C31 H41 N5 O7, overall=87.13, db=87.13, CAS ID=139694-65-8, KEGG ID=C15654, METLIN ID=70999 ] 139694-65-8 Kni 102 - 655.3207 1.4143332 87.13 C15654 (654.3135, 6042.03)(655.3158, 2596.14)(656.3147, 771.52) FindByMolecularFeature C31 H41 N5 O7 6 LDS-751 LDS-751 [ C21 H23 N2 S, overall=50.27, db=50.27, CAS ID=76433-29-9, KEGG ID=C11601, METLIN ID=69122 ] 76433-29-9 LDS-751 - 336.1674 2.1375 50.27 C11601 (371.1336, 1554.57)(335.1609, 5491.12)(336.1641, 1415.71) FindByMolecularFeature C21 H23 N2 S 6 Loroxanthin ester/ Loroxanthin dodecenoate Loroxanthin ester/ Loroxanthin dodecenoate [ C52 H76 O4, overall=87.33, db=87.33, Lipid ID=LMPR01070157, METLIN ID=41412 ] Loroxanthin ester/ Loroxanthin dodecenoate - 810.5815 1.3386666 87.33 (809.575, 7540.92)(810.5789, 3883.99)(811.5793, 1484.56) FindByMolecularFeature C52 H76 O4 6 LMPR01070157 Mecarbinzid -1.2121668 Mecarbinzid [ C13 H16 N4 O3 S, overall=83.25, db=83.25, CAS ID=27386-64-7, KEGG ID=C18942, METLIN ID=72702 ] 27386-64-7 Mecarbinzid -1.2121668 - 308.0924 1.2121668 83.25 C18942 (675.1901, 565.14)(307.0858, 8538.68)(308.087, 1173.87)(309.083, 838.85) FindByMolecularFeature C13 H16 N4 O3 S 6 Mequitazine -3.7196665 Mequitazine [ C20 H22 N2 S, overall=64.35, db=64.35, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine -3.7196665 - 322.1528 3.7196665 64.35 C12755 (643.2939, 705.73)(357.1214, 2531.88)(321.1452, 7541.4)(322.1474, 1672.48) FindByMolecularFeature C20 H22 N2 S 6 Merphalan Merphalan [ C13 H18 Cl2 N2 O2, overall=64.77, db=64.77, CAS ID=531-76-0, KEGG ID=C19256, METLIN ID=72976 ] 531-76-0 Merphalan - 350.078 3.7935002 64.77 C19256 (349.0714, 6517.43)(350.0739, 940.95)(351.069, 820.13) FindByMolecularFeature C13 H18 Cl2 N2 O2 6 Mesoporphyrin IX Mesoporphyrin IX [ C34 H38 N4 O4, overall=68.58, db=68.58, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX - 612.2914 5.9943333 68.58 (1223.5773, 606.15)(611.2846, 4127.46)(612.289, 1649.87)(613.2968, 893.53) FindByMolecularFeature C34 H38 N4 O4 6 HMDB02379 Methyl acetate Methyl acetate [ C3 H6 O2, overall=72.67, db=72.67, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ] 79-20-9 Methyl acetate - 74.0371 1.8395001 72.67 C17530 (73.031, 347641.53)(74.0343, 14010.13) FindByMolecularFeature C3 H6 O2 6 Myristic Acid ethyl ester Myristic Acid ethyl ester [ C16 H32 O2, overall=80.57, db=80.57, CAS ID=124-06-1, METLIN ID=45004 ] 124-06-1 Myristic Acid ethyl ester - 256.2401 1.0945 80.57 (255.2332, 4477.88)(256.2363, 1018.66) FindByMolecularFeature C16 H32 O2 6 Nafenopin glucuronide Nafenopin glucuronide [ C26 H30 O9, overall=69.98, db=69.98, KEGG ID=C11608, METLIN ID=69129 ] Nafenopin glucuronide - 486.1919 0.9004999 69.98 C11608 (485.1846, 7068.45)(486.1886, 2160.27)(487.189, 1081.64) FindByMolecularFeature C26 H30 O9 6 N-D-Ribosylpurine -2.4475 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=93.35, db=93.35, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -2.4475 - 252.0847 2.4475 93.35 C15586 (287.0538, 13762.12)(288.057, 1735.8)(289.0519, 4907.94)(290.0566, 637.56)(251.078, 5435.17)(252.0816, 1486.81)(253.0821, 444.07) FindByMolecularFeature C10 H12 N4 O4 6 N-D-Ribosylpurine -2.9313333 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=86.95, db=86.95, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -2.9313333 - 252.0854 2.9313333 86.95 C15586 (287.0541, 9441.29)(288.0573, 1645.05)(289.0543, 3211.21)(251.0782, 2841.99)(252.0801, 528.65)(253.0824, 369.74)(297.083, 2272.96) FindByMolecularFeature C10 H12 N4 O4 6 N-Methylanthranilic Acid N-Methylanthranilic Acid [ C8 H9 N O2, overall=47.25, db=47.25, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid - 151.063 1.1851667 47.25 C03005 (150.0558, 65364.14)(210.0773, 1500.16)(196.0605, 1080.97) FindByMolecularFeature C8 H9 N O2 6 Olanzapine -3.5884998 Olanzapine [ C17 H20 N4 S, overall=71.19, db=71.19, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine -3.5884998 - 312.1416 3.5884998 71.19 C07322 (347.1112, 4456.37)(348.1152, 753.33)(349.1079, 1794.17)(311.1348, 4461.12)(312.1376, 970.76)(357.1384, 4771.95)(358.1399, 1012.96) FindByMolecularFeature C17 H20 N4 S 6 HMDB05012 omega-Carboxy-N-acetyl-LTE4 -1.1268333 omega-Carboxy-N-acetyl-LTE4 [ C25 H37 N O8 S, overall=82.03, db=82.03, KEGG ID=C11629, METLIN ID=69140 ] omega-Carboxy-N-acetyl-LTE4 -1.1268333 - 557.2266 1.1268333 82.03 C11629 (556.219, 9620.89)(557.2223, 2956.29)(558.2212, 1021.89) FindByMolecularFeature C25 H37 N O8 S 6 PGD2-dihydroxypropanylamine -1.836 PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=96.53, db=96.53, Lipid ID=LMFA03010191, METLIN ID=74969 ] PGD2-dihydroxypropanylamine -1.836 - 471.2835 1.836 96.53 (470.2762, 11096.82)(471.2796, 3440.89)(472.2816, 834.33) FindByMolecularFeature C23 H39 N O6 6 LMFA03010191 Phenyl acetate -1.2441666 Phenyl acetate [ C8 H8 O2, overall=47.44, db=47.44, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate -1.2441666 - 136.0522 1.2441666 47.44 C00548 (271.0967, 1060.37)(331.1184, 3644.13)(135.0451, 3285.34)(136.0446, 1202.57)(195.0662, 1488.06)(181.0508, 5908.31) FindByMolecularFeature C8 H8 O2 6 Phorate -2.203 Phorate [ C7 H17 O2 P S3, overall=58.57, db=58.57, CAS ID=298-02-2, KEGG ID=C18690, METLIN ID=44563 ] 298-02-2 Phorate -2.203 - 130.0079 2.203 58.57 C18690 (259.0112, 3292.85)(305.0115, 3298.36)(306.0133, 825.02)(129.001, 1139.74)(189.0174, 749.25) FindByMolecularFeature C7 H17 O2 P S3 6 PI(13:0/21:0) -1.8355001 PI(13:0/21:0) [ C43 H83 O13 P, overall=92.60, db=92.60, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) -1.8355001 - 838.557 1.8355001 92.6 (837.5497, 17734.76)(838.5528, 9775.37)(839.5562, 2474.24) FindByMolecularFeature C43 H83 O13 P 6 LMGP06010904 Pindone Pindone [ C14 H14 O3, overall=69.50, db=69.50, CAS ID=83-26-1, KEGG ID=C19141, METLIN ID=72882 ] 83-26-1 Pindone - 230.0941 1.1220001 69.5 C19141 (519.1998, 569.04)(505.1905, 768.39)(229.0871, 2831.22)(230.0883, 647.52) FindByMolecularFeature C14 H14 O3 6 Pro Trp Met Pro Trp Met [ C21 H28 N4 O4 S, overall=74.05, db=74.05, METLIN ID=23628 ] Pro Trp Met - 432.1815 1.2898334 74.05 (431.1743, 4589.16)(432.1759, 990.49)(433.1855, 726.76) FindByMolecularFeature C21 H28 N4 O4 S 6 Pyrazosulfuron Pyrazosulfuron [ C12 H14 N6 O7 S, overall=82.38, db=82.38, CAS ID=98389-04-9, KEGG ID=C18889, METLIN ID=72650 ] 98389-04-9 Pyrazosulfuron - 386.0668 0.81049997 82.38 C18889 (385.0592, 19918.97)(386.063, 3849.52)(387.0591, 1222.87) FindByMolecularFeature C12 H14 N6 O7 S 6 Rescinnamine -2.9115 Rescinnamine [ C35 H42 N2 O9, overall=49.45, db=49.45, CAS ID=24815-24-5, KEGG ID=C06540, METLIN ID=3683 ] 24815-24-5 Rescinnamine -2.9115 - 680.2906 2.9115 49.45 C06540 (679.2823, 2808.39)(680.2859, 841.13)(681.2874, 596.47) FindByMolecularFeature C35 H42 N2 O9 6 Se-Adenosylselenohomocysteine Se-Adenosylselenohomocysteine [ C14 H20 N6 O5 Se, overall=61.29, db=61.29, KEGG ID=C05692, METLIN ID=61983, HMP ID=HMDB11117 ] Se-Adenosylselenohomocysteine - 426.0694 2.9160001 61.29 C05692 (425.0618, 2973.37)(426.0636, 1134.55)(427.0693, 1666.05) FindByMolecularFeature C14 H20 N6 O5 Se 6 HMDB11117 sec-o-Glucosylhamaudol -1.5055002 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=60.38, db=60.38, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -1.5055002 - 498.175 1.5055002 60.38 C17484 (497.166, 2018.75)(498.169, 704.73)(499.1668, 700.13) FindByMolecularFeature C21 H26 O10 6 Ser-Ser-OH -2.6598332 Ser-Ser-OH [ C12 H14 N2 O8, overall=62.45, db=62.45, METLIN ID=65143 ] Ser-Ser-OH -2.6598332 - 360.0822 2.6598332 62.45 (359.0749, 65107.0)(360.078, 8847.76)(361.0727, 21468.83)(362.076, 2457.47)(363.077, 580.36) FindByMolecularFeature C12 H14 N2 O8 6 S-Methyl-5-thio-D-ribose 1-phosphate S-Methyl-5-thio-D-ribose 1-phosphate [ C6 H13 O7 P S, overall=30.51, db=30.51, CAS ID=, KEGG ID=C04188, METLIN ID=63428 ] S-Methyl-5-thio-D-ribose 1-phosphate - 306.0191 2.25 30.51 C04188 (305.011, 2264.07)(306.0066, 675.67)(306.9982, 683.0) FindByMolecularFeature C6 H13 O7 P S 6 Tolylfluanid Tolylfluanid [ C10 H13 Cl2 F N2 O2 S2, overall=41.53, db=41.53, CAS ID=731-27-1, KEGG ID=C18899, METLIN ID=72660 ] 731-27-1 Tolylfluanid - 406.0016 1.104 41.53 C18899 (404.9943, 10702.15)(405.9982, 2395.24)(406.996, 1373.65) FindByMolecularFeature C10 H13 Cl2 F N2 O2 S2 6 trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole [ C11 H11 N5 O4, overall=60.02, db=60.02, CAS ID=25962-77-0, KEGG ID=C19232, METLIN ID=72955 ] 25962-77-0 trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole - 323.0847 2.4961667 60.02 C19232 (322.0772, 4203.72)(323.0866, 1105.25)(324.0843, 774.45) FindByMolecularFeature C11 H11 N5 O4 6 Tyr Tyr Trp -1.8371667 Tyr Tyr Trp [ C29 H30 N4 O6, overall=81.08, db=81.08, METLIN ID=18778 ] Tyr Tyr Trp -1.8371667 - 590.2396 1.8371667 81.08 (589.2324, 15933.73)(590.2343, 6289.58)(591.2343, 2615.04) FindByMolecularFeature C29 H30 N4 O6 6 Verrucarin A Verrucarin A [ C27 H34 O9, overall=92.23, db=92.23, CAS ID=3148-09-2, KEGG ID=C09746, METLIN ID=67920 ] 9/2/3148 Verrucarin A - 502.2196 1.1741667 92.23 C09746 (501.2123, 17099.44)(502.2146, 5685.93)(503.2155, 1397.07) FindByMolecularFeature C27 H34 O9 6 Zolazepam Zolazepam [ C15 H15 F N4 O, overall=79.59, db=79.59, CAS ID=, METLIN ID=43373 ] Zolazepam - 332.1261 1.1993333 79.59 (367.0953, 1061.11)(331.1222, 43398.74)(332.1263, 7896.04)(377.1248, 1707.0)(378.1263, 817.3) FindByMolecularFeature C15 H15 F N4 O 6 (10S)-Juvenile hormone III acid diol -1.3820001 (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=44.52, db=44.52, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol -1.3820001 - 158.0939 1.3820001 44.52 C16506 (315.1804, 2059.27)(157.0869, 1473.45) FindByMolecularFeature C15 H26 O4 5 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=70.35, db=70.35, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126 - 408.2869 2.0126 70.35 (443.2575, 1790.63)(407.2796, 4854.65)(408.2822, 1680.53)(467.2998, 1053.51) FindByMolecularFeature C24 H40 O5 5 (R)-2,3-Dihydroxypropane-1-sulfonate -2.2194 (R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=95.89, db=95.89, KEGG ID=C19675, METLIN ID=73285 ] (R)-2,3-Dihydroxypropane-1-sulfonate -2.2194 - 156.0095 2.2194 95.89 C19675 (155.0022, 40489.56)(156.0059, 1953.56)(157.0027, 2192.4)(215.0207, 883.76) FindByMolecularFeature C3 H8 O5 S 5 (R)-Lactate -2.9004 (R)-Lactate [ C3 H6 O3, overall=47.56, db=47.56, CAS ID=10326-41-7, KEGG ID=C00256, METLIN ID=63226 ] 10326-41-7 (R)-Lactate -2.9004 - 90.0318 2.9004 47.56 C00256 (179.0562, 3992.69)(225.0616, 3082.43)(89.0244, 3865.16) FindByMolecularFeature C3 H6 O3 5 ?-Glu-Cys ?-Glu-Cys [ C8 H14 N2 O5 S, overall=98.34, db=98.34, CAS ID=636-58-8, KEGG ID=C00669, METLIN ID=3379 ] 636-58-8 ?-Glu-Cys - 296.0678 6.0564 98.34 C00669 (295.0606, 39453.25)(296.0638, 4665.59)(297.0606, 2978.88) FindByMolecularFeature C8 H14 N2 O5 S 5 1,2-Dihexanoyl-sn-glycerol 1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=99.90, db=99.90, CAS ID=30403-47-5, METLIN ID=45140 ] 30403-47-5 1,2-Dihexanoyl-sn-glycerol - 288.1938 1.6004 99.9 (323.1632, 5464.75)(324.1674, 1055.75)(287.1865, 79976.68)(288.19, 13527.59)(289.1924, 1915.17) FindByMolecularFeature C15 H28 O5 5 1011.844@5.7032 1011.844@5.7032 - 1011.844 5.7032 (1046.8176, 1554.43)(1010.836, 1622.86) FindByMolecularFeature 5 1066.3179@5.705 1066.3179@5.705 - 1066.3179 5.705 (1065.3107, 2958.43)(1066.3076, 610.1) FindByMolecularFeature 5 1090.2483@1.0064 1090.2483@1.0064 - 1090.2483 1.0064 (1089.2411, 2211.64)(1090.2432, 2334.96)(1091.2411, 3122.06) FindByMolecularFeature 5 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=84.66, db=84.66, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane - 320.1986 1.11 84.66 C09685 (319.1915, 15119.1)(320.1953, 3310.14)(379.2156, 1201.92)(365.1974, 1164.16) FindByMolecularFeature C19 H28 O4 5 115.996@7.2314005 115.996@7.2314005 - 115.996 7.2314005 (114.9891, 4694.85)(115.9905, 741.66)(116.9843, 2074.89) FindByMolecularFeature 5 1233.8005@5.6981993 1233.8005@5.6981993 - 1233.8005 5.6981993 (1268.7717, 5879.51)(1269.773, 1616.17)(1270.7762, 595.8)(1232.7896, 973.33) FindByMolecularFeature 5 126.9538@2.2904 126.9538@2.2904 - 126.9538 2.2904 (125.9465, 4902.74)(126.9524, 866.71)(127.9441, 1811.0) FindByMolecularFeature 5 1274.4486@5.6968 1274.4486@5.6968 - 1274.4486 5.6968 (1273.4438, 2220.48)(1274.4489, 899.0)(1319.442, 879.19) FindByMolecularFeature 5 1283.7968@5.6914 1283.7968@5.6914 - 1283.7968 5.6914 (1318.7687, 1951.7)(1319.7667, 818.52)(1282.7837, 1572.53) FindByMolecularFeature 5 13,14-dihydro-15-keto Prostaglandin J2 13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=79.49, db=79.49, METLIN ID=45147 ] 13,14-dihydro-15-keto Prostaglandin J2 - 334.2139 1.212 79.49 (333.2067, 6877.06)(334.2105, 1838.22)(393.2275, 853.44)(379.2167, 665.6) FindByMolecularFeature C20 H30 O4 5 1302.1223@5.6942 1302.1223@5.6942 - 1302.1223 5.6942 (1337.091, 2141.05)(1301.1119, 833.01) FindByMolecularFeature 5 1344.7728@5.6978 1344.7728@5.6978 - 1344.7728 5.6978 (1343.7655, 1531.82)(1344.758, 1057.97) FindByMolecularFeature 5 1345.5323@2.2272 1345.5323@2.2272 - 1345.5323 2.2272 (1344.5297, 1124.82)(1345.5319, 1248.47)(1346.5259, 1076.12)(1404.5446, 965.16)(1405.5369, 317.47)(1406.5448, 470.99) FindByMolecularFeature 5 1347.5338@2.3352 1347.5338@2.3352 - 1347.5338 2.3352 (1346.5278, 956.21)(1347.5298, 1410.09)(1348.5238, 647.85) FindByMolecularFeature 5 1360.7631@5.6885996 1360.7631@5.6885996 - 1360.7631 5.6885996 (1359.7559, 2004.62)(1360.7427, 745.4) FindByMolecularFeature 5 1374.5385@2.317 1374.5385@2.317 - 1374.5385 2.317 (1373.5308, 1268.82)(1374.5334, 1069.99)(1375.5332, 919.42) FindByMolecularFeature 5 13Z-octadecenoic acid 13Z-octadecenoic acid [ C18 H34 O2, overall=85.63, db=85.63, Lipid ID=LMFA01030290, METLIN ID=34954 ] 13Z-octadecenoic acid - 282.2556 1.076 85.63 (563.5027, 1274.29)(281.2484, 8181.42)(282.2513, 1557.55) FindByMolecularFeature C18 H34 O2 5 LMFA01030290 1400.5417@2.3206 1400.5417@2.3206 - 1400.5417 2.3206 (1399.5312, 1312.29)(1400.5294, 960.11)(1401.529, 1132.03)(1402.5271, 652.49) FindByMolecularFeature 5 1401.5435@2.2759998 1401.5435@2.2759998 - 1401.5435 2.2759998 (1400.5363, 1379.45)(1401.533, 1240.8)(1402.5262, 1077.28) FindByMolecularFeature 5 1412.757@5.7002 1412.757@5.7002 - 1412.757 5.7002 (1411.7538, 1824.27)(1412.7473, 1492.53) FindByMolecularFeature 5 1417.0372@2.2724 1417.0372@2.2724 - 1417.0372 2.2724 (1416.03, 1703.51)(1417.0363, 755.7)(1418.0316, 731.32) FindByMolecularFeature 5 1423.0468@2.1992002 1423.0468@2.1992002 - 1423.0468 2.1992002 (1422.0396, 1275.84)(1423.0352, 1144.0)(1424.038, 1584.02)(1425.0386, 0.0) FindByMolecularFeature 5 1474.0726@5.6902 1474.0726@5.6902 - 1474.0726 5.6902 (1473.0682, 2064.55)(1474.053, 1398.23) FindByMolecularFeature 5 1483.4237@5.692 1483.4237@5.692 - 1483.4237 5.692 (1518.3936, 1853.37)(1482.4089, 961.89) FindByMolecularFeature 5 1596.3997@5.6902003 1596.3997@5.6902003 - 1596.3997 5.6902003 (1631.3732, 1471.07)(1632.3707, 996.03)(1595.3864, 1108.45) FindByMolecularFeature 5 1655.039@5.6951995 1655.039@5.6951995 - 1655.039 5.6951995 (1654.0317, 1893.49)(1655.0361, 1013.76) FindByMolecularFeature 5 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=64.66, db=64.66, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104 - 340.2071 1.1104 64.66 C15090 (339.1998, 30075.04)(340.2032, 6470.37)(341.2022, 2665.33) FindByMolecularFeature C22 H28 O3 5 198.8155@2.1 198.8155@2.1 - 198.8155 2.1 (197.8082, 30240.87)(198.8084, 1156.7)(199.8052, 11681.6) FindByMolecularFeature 5 1-Methylguanine 1-Methylguanine [ C6 H7 N5 O, overall=75.07, db=75.07, CAS ID=938-85-2, KEGG ID=C04152, METLIN ID=3778, HMP ID=HMDB03282 ] 938-85-2 1-Methylguanine - 165.0648 3.875 75.07 C04152 (164.0575, 6603.78)(165.0615, 878.09) FindByMolecularFeature C6 H7 N5 O 5 HMDB03282 2,4-Dichloro-3-oxoadipate -7.2812004 2,4-Dichloro-3-oxoadipate [ C6 H6 Cl2 O5, overall=60.16, db=60.16, KEGG ID=C18244, METLIN ID=72090 ] 2,4-Dichloro-3-oxoadipate -7.2812004 - 273.9661 7.2812004 60.16 C18244 (272.9587, 6190.92)(273.9605, 2196.01)(274.9575, 2144.69) FindByMolecularFeature C6 H6 Cl2 O5 5 2',5'-Dichloro-2-biphenylol -0.9906 2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=50.72, db=50.72, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ] 53905-30-9 2',5'-Dichloro-2-biphenylol -0.9906 - 237.9938 0.9906 50.72 C14736 (236.9865, 6805.96)(237.9896, 1542.81)(282.9945, 1512.28) FindByMolecularFeature C12 H8 Cl2 O 5 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=74.23, db=74.23, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid - 404.2548 1.2552 74.23 (439.2251, 1586.24)(403.2483, 8456.6)(404.2513, 2757.09)(449.252, 4011.16)(450.2557, 1033.08)(451.2641, 616.52) FindByMolecularFeature C24 H36 O5 5 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol [ C27 H44 O4, overall=55.49, db=55.49, Lipid ID=LMST03020297, METLIN ID=42232 ] 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726 - 478.3261 1.2726 55.49 (477.3187, 1631.62)(478.3215, 502.15)(479.3294, 965.53) FindByMolecularFeature C27 H44 O4 5 LMST03020297 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol [ C27 H42 F2 O3, overall=36.86, db=36.86, Lipid ID=LMST03020145, METLIN ID=42084 ] 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol - 452.3129 1.3418001 36.86 (451.3041, 2276.49)(452.3085, 870.21)(511.3269, 5367.29)(512.3297, 2141.5)(513.3419, 1518.89)(497.3074, 692.01) FindByMolecularFeature C27 H42 F2 O3 5 LMST03020145 295.8381@7.6472 295.8381@7.6472 - 295.8381 7.6472 (294.8312, 4278.01)(295.8314, 1122.62) FindByMolecularFeature 5 2-Amino-2-deoxyisochorismate -5.6849995 2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=44.00, db=44.00, KEGG ID=C18054, METLIN ID=72009 ] 2-Amino-2-deoxyisochorismate -5.6849995 - 225.062 5.6849995 44 C18054 (224.0545, 3398.55)(225.057, 397.9)(226.0509, 408.66) FindByMolecularFeature C10 H11 N O5 5 3?,5?-Tetrahydronorethindrone glucuronide 3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=92.53, db=92.53, CAS ID=, METLIN ID=1058 ] 3?,5?-Tetrahydronorethindrone glucuronide - 478.256 2.2183998 92.53 (513.226, 15875.22)(514.2295, 4944.05)(515.2252, 5982.46)(516.2286, 1622.6)(477.249, 15879.53)(478.2523, 5409.16)(479.2591, 589.94) FindByMolecularFeature C26 H38 O8 5 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=95.96, db=95.96, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid - 406.2713 1.3524001 95.96 (441.2399, 4528.37)(442.2435, 1444.31)(405.2642, 24208.25)(406.2677, 6992.15)(407.276, 1140.98)(465.2849, 1434.33)(451.27, 3057.26)(452.2716, 1417.49) FindByMolecularFeature C24 H38 O5 5 314.9509@1.5118 314.9509@1.5118 - 314.9509 1.5118 (313.9437, 7278.07)(314.9448, 2509.52) FindByMolecularFeature 5 356.1657@1.077 356.1657@1.077 - 356.1657 1.077 (355.1585, 2786.63)(356.1643, 1410.05) FindByMolecularFeature 5 3a,7b,12a-Trihydroxyoxocholanyl-Glycine 3a,7b,12a-Trihydroxyoxocholanyl-Glycine [ C26 H43 N O6, overall=56.54, db=56.54, CAS ID=68753-51-5, METLIN ID=58003, HMP ID=HMDB00331 ] 68753-51-5 3a,7b,12a-Trihydroxyoxocholanyl-Glycine - 465.3096 1.1098 56.54 (464.3023, 1852.14)(465.3063, 1373.78)(466.2978, 895.09) FindByMolecularFeature C26 H43 N O6 5 HMDB00331 3-hydroxy-suberic acid 3-hydroxy-suberic acid [ C8 H14 O5, overall=74.95, db=74.95, Lipid ID=LMFA01170093, METLIN ID=74936, HMP ID=HMDB00325 ] 3-hydroxy-suberic acid - 190.0843 2.1338 74.95 (189.0772, 5406.62)(190.0817, 796.28) FindByMolecularFeature C8 H14 O5 5 HMDB00325 LMFA01170093 3-oxo-nonanoic acid 3-oxo-nonanoic acid [ C9 H16 O3, overall=21.18, db=21.18, METLIN ID=35844 ] 3-oxo-nonanoic acid - 172.1074 1.1728 21.18 (343.2086, 884.02)(171.1, 3062.79) FindByMolecularFeature C9 H16 O3 5 436.2896@1.2592 436.2896@1.2592 - 436.2896 1.2592 (435.2823, 6576.87)(436.284, 1943.0)(437.2905, 11637.46)(438.2932, 3201.33)(439.2966, 956.33) FindByMolecularFeature 5 4-Hydroxy-2-quinolone -2.4002001 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=83.92, db=83.92, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -2.4002001 - 161.0479 2.4002001 83.92 C16716 (367.0903, 631.48)(160.0406, 13646.03)(161.0442, 1816.89)(357.0656, 1209.32)(206.0474, 895.23) FindByMolecularFeature C9 H7 N O2 5 4-Hydroxyfurano[2'',3'':6,7]aurone -2.9708 4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=65.52, db=65.52, Lipid ID=LMPK12130024, METLIN ID=52439 ] 4-Hydroxyfurano[2'',3'':6,7]aurone -2.9708 - 278.0576 2.9708 65.52 (277.0503, 10891.98)(278.0535, 1030.9)(279.0499, 1043.07) FindByMolecularFeature C17 H10 O4 5 LMPK12130024 4-Hydroxyfurano[2'',3'':6,7]aurone -3.3066 4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=72.65, db=72.65, Lipid ID=LMPK12130024, METLIN ID=52439 ] 4-Hydroxyfurano[2'',3'':6,7]aurone -3.3066 - 278.0576 3.3066 72.65 (277.0502, 9003.81)(278.0527, 1228.65)(279.051, 803.8) FindByMolecularFeature C17 H10 O4 5 LMPK12130024 4-Hydroxyphenyllactic acid 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=65.58, db=65.58, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid - 182.0576 1.2494 65.58 (363.111, 1160.52)(181.0508, 5816.95)(182.0533, 1234.94)(241.0725, 624.73) FindByMolecularFeature C9 H10 O4 5 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=62.08, db=62.08, Lipid ID=LMPK12140637, METLIN ID=53114 ] 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone - 362.1032 1.2418001 62.08 (361.0959, 3978.74)(362.0987, 905.13) FindByMolecularFeature C18 H18 O8 5 LMPK12140637 5?-Cholestane-3?,6?,7?,25,26-pentol 5?-Cholestane-3?,6?,7?,25,26-pentol [ C27 H48 O5, overall=61.88, db=61.88, METLIN ID=43041 ] 5?-Cholestane-3?,6?,7?,25,26-pentol - 498.3539 1.2906001 61.88 (497.3463, 1555.72)(498.3509, 1201.94)(499.3593, 1297.82) FindByMolecularFeature C27 H48 O5 5 522.0902@1.0776 522.0902@1.0776 - 522.0902 1.0776 (521.086, 1298.92)(522.0843, 775.88)(523.0821, 792.94) FindByMolecularFeature 5 619.7578@5.773 619.7578@5.773 - 619.7578 5.773 (1238.5082, 703.97)(1239.5105, 749.42)(618.7519, 1654.62)(619.7553, 782.74)(1274.4825, 665.56)(1275.4888, 764.67) FindByMolecularFeature 5 656.1661@1.0322001 656.1661@1.0322001 - 656.1661 1.0322001 (655.1588, 3878.74)(656.159, 4018.64)(657.1574, 2716.21) FindByMolecularFeature 5 692.2482@1.4543998 692.2482@1.4543998 - 692.2482 1.4543998 (691.2447, 1304.71)(692.2489, 920.68)(693.2565, 1048.72) FindByMolecularFeature 5 6-Methylmercaptopurine -3.3528 6-Methylmercaptopurine [ C6 H6 N4 S, overall=72.77, db=72.77, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ] 50-66-8 6-Methylmercaptopurine -3.3528 - 212.0358 3.3528 72.77 C16614 (211.0285, 11983.64)(212.0314, 1313.68) FindByMolecularFeature C6 H6 N4 S 5 6-Sialyl-N-acetyllactosamine 6-Sialyl-N-acetyllactosamine [ C25 H42 N2 O19, overall=62.41, db=62.41, CAS ID=78969-47-8, METLIN ID=58472, HMP ID=HMDB06584 ] 78969-47-8 6-Sialyl-N-acetyllactosamine - 720.2454 1.0754 62.41 (719.2385, 3629.89)(720.2425, 1253.85) FindByMolecularFeature C25 H42 N2 O19 5 HMDB06584 71.9534@2.2518 71.9534@2.2518 - 71.9534 2.2518 (106.9226, 1467.08)(70.9461, 8918.76) FindByMolecularFeature 5 7-Oxoheptanoic acid 7-Oxoheptanoic acid [ C7 H12 O3, overall=91.93, db=91.93, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid - 144.0787 1.4223999 91.93 C16590 (287.1495, 1687.41)(143.0714, 40704.49)(144.0745, 3398.79)(145.0811, 1735.37) FindByMolecularFeature C7 H12 O3 5 80.9646@5.4126 80.9646@5.4126 - 80.9646 5.4126 (79.9573, 42755.13)(80.963, 850.33) FindByMolecularFeature 5 8-Hydroxyprochlorperazine glucuronide 8-Hydroxyprochlorperazine glucuronide [ C26 H32 Cl N3 O7 S, overall=39.11, db=39.11, CAS ID=, METLIN ID=2118 ] 8-Hydroxyprochlorperazine glucuronide - 565.1618 1.6295999 39.11 (564.1535, 2809.91)(565.159, 1247.52) FindByMolecularFeature C26 H32 Cl N3 O7 S 5 Acamprosate -5.9867997 Acamprosate [ C5 H11 N O4 S, overall=95.36, db=95.36, CAS ID=77337-76-9, METLIN ID=753 ] 77337-76-9 Acamprosate -5.9867997 - 227.0461 5.9867997 95.36 (226.0395, 20457.53)(227.0415, 1956.66)(228.0401, 1083.35) FindByMolecularFeature C5 H11 N O4 S 5 Acetic acid -2.8195999 Acetic acid [ C2 H4 O2, overall=59.78, db=59.78, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ] 64-19-7 Acetic acid -2.8195999 - 60.0211 2.8195999 59.78 C00033 (179.056, 4413.51)(180.0612, 837.49)(59.0138, 2979.12) FindByMolecularFeature C2 H4 O2 5 HMDB00042 LMFA01010002 Acetylcorynoline Acetylcorynoline [ C23 H23 N O6, overall=75.77, db=75.77, CAS ID=18797-80-3, METLIN ID=73548 ] 18797-80-3 Acetylcorynoline - 455.1586 0.919 75.77 (454.1513, 6105.54)(455.1557, 1829.35) FindByMolecularFeature C23 H23 N O6 5 Anibine Anibine [ C11 H9 N O3, overall=37.35, db=37.35, CAS ID=643-91-4, KEGG ID=C10127, METLIN ID=68135 ] 643-91-4 Anibine - 203.0565 6.0309997 37.35 C10127 (202.0489, 1830.72)(248.0549, 2598.94) FindByMolecularFeature C11 H9 N O3 5 APC APC [ C33 H38 N4 O8, overall=59.95, db=59.95, KEGG ID=C16542, METLIN ID=71230 ] APC - 618.2659 1.3873999 59.95 C16542 (617.2627, 1879.59)(618.2637, 1012.36)(619.2793, 477.84) FindByMolecularFeature C33 H38 N4 O8 5 Argyrolobine Argyrolobine [ C15 H22 N2 O2, overall=85.68, db=85.68, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine - 262.1678 2.1355999 85.68 C10754 (261.1606, 11070.74)(262.1634, 1690.56) FindByMolecularFeature C15 H22 N2 O2 5 Asp Cys Asp Cys [ C7 H12 N2 O5 S, overall=89.43, db=89.43, METLIN ID=23954 ] Asp Cys - 236.047 5.7468004 89.43 (235.0398, 16223.15)(236.0436, 2111.37)(237.037, 1638.77) FindByMolecularFeature C7 H12 N2 O5 S 5 Astaxanthin glucoside Astaxanthin glucoside [ C41 H54 O4, overall=53.81, db=53.81, Lipid ID=LMPR01070015, CAS ID=, METLIN ID=41285 ] Astaxanthin glucoside - 610.4004 1.3782 53.81 (609.3931, 2438.49)(610.3954, 650.02)(611.4075, 3541.17)(612.4098, 1907.02)(613.4078, 1692.5) FindByMolecularFeature C41 H54 O4 5 LMPR01070015 Bryostatin 1 Bryostatin 1 [ C47 H68 O17, overall=45.42, db=45.42, CAS ID=83314-01-6, KEGG ID=C05149, METLIN ID=66296 ] 83314-01-6 Bryostatin 1 - 964.4615 1.0366 45.42 C05149 (963.4546, 6236.92)(964.4586, 3197.07) FindByMolecularFeature C47 H68 O17 5 C10 H12 O4 S3 [ C10 H12 O4 S3, overall=23.79, db=0.00, mfg=47.58 ] C10 H12 O4 S3 - 291.9867 2.2164 23.79 (290.9826, 1627.78)(336.9839, 1692.99)(337.9895, 769.41)(338.9879, 726.25) FindByMolecularFeature C10 H12 O4 S3 5 C10 H20 O S4 -2.7991998 [ C10 H20 O S4, overall=38.38, db=0.00, mfg=76.77 ] C10 H20 O S4 -2.7991998 - 284.0375 2.7991998 38.38 (319.0067, 4881.1)(283.0303, 6042.54)(284.0342, 1305.5)(285.0366, 1396.39) FindByMolecularFeature C10 H20 O S4 5 C10 H9 Cl N2 O S [ C10 H9 Cl N2 O S, overall=31.95, db=0.00, mfg=63.91 ] C10 H9 Cl N2 O S - 240.0103 1.0764 31.95 (239.0033, 3224.17)(240.0125, 792.45)(241.0032, 1031.83)(299.0273, 4927.59) FindByMolecularFeature C10 H9 Cl N2 O S 5 C11 H Cl3 N4 O8 S4 [ C11 H Cl3 N4 O8 S4, overall=23.58, db=0.00, mfg=47.15 ] C11 H Cl3 N4 O8 S4 - 549.7733 5.7730002 23.58 (1158.5568, 1034.7)(1144.552, 782.64)(548.7665, 2814.71) FindByMolecularFeature C11 H Cl3 N4 O8 S4 5 C11 H Cl3 O7 S [ C11 H Cl3 O7 S, overall=23.80, db=0.00, mfg=47.60 ] C11 H Cl3 O7 S - 381.8504 5.7698 23.8 (822.7153, 1648.64)(380.8435, 1749.53) FindByMolecularFeature C11 H Cl3 O7 S 5 C12 H12 Cl N [ C12 H12 Cl N, overall=23.66, db=0.00, mfg=47.32 ] C12 H12 Cl N - 205.0644 2.8642 23.66 (240.0337, 1929.01)(204.0588, 2535.55) FindByMolecularFeature C12 H12 Cl N 5 C13 H21 N5 O12 S [ C13 H21 N5 O12 S, overall=23.81, db=0.00, mfg=47.62 ] C13 H21 N5 O12 S - 471.0905 2.8618 23.81 (506.0598, 1437.83)(470.0835, 2953.48) FindByMolecularFeature C13 H21 N5 O12 S 5 C13 H8 N7 [ C13 H8 N7, overall=38.10, db=0.00, mfg=76.21 ] C13 H8 N7 - 262.0843 1.1832001 38.1 (297.0528, 1027.93)(261.0772, 3961.37)(262.0784, 920.97)(307.083, 834.2) FindByMolecularFeature C13 H8 N7 5 C14 H2 N4 O3 S [ C14 H2 N4 O3 S, overall=32.08, db=0.00, mfg=64.16 ] C14 H2 N4 O3 S - 305.9854 2.7793999 32.08 (304.9778, 4490.55)(305.979, 1206.14) FindByMolecularFeature C14 H2 N4 O3 S 5 C14 H28 N3 O13 [ C14 H28 N3 O13, overall=48.72, db=0.00, mfg=97.43 ] C14 H28 N3 O13 - 446.163 5.6718 48.72 (445.1557, 36206.43)(446.1587, 5844.46)(447.1596, 2048.98) FindByMolecularFeature C14 H28 N3 O13 5 C15 H Cl N O9 S5 [ C15 H Cl N O9 S5, overall=19.11, db=0.00, mfg=38.22 ] C15 H Cl N O9 S5 - 533.7991 5.7725997 19.11 (1066.5865, 515.0)(532.7918, 3760.39)(533.7965, 871.8)(534.7901, 1284.17)(1102.5668, 626.22) FindByMolecularFeature C15 H Cl N O9 S5 5 C15 H N O5 [ C15 H N O5, overall=31.95, db=0.00, mfg=63.89 ] C15 H N O5 - 274.9865 2.7534 31.95 (309.9558, 586.03)(273.9784, 3909.93)(274.9806, 1188.2)(334.0005, 2469.98)(335.0028, 1447.55)(319.985, 5953.42)(320.9975, 2111.53) FindByMolecularFeature C15 H N O5 5 C15 H22 N5 O4 [ C15 H22 N5 O4, overall=44.36, db=0.00, mfg=88.71 ] C15 H22 N5 O4 - 336.1675 2.4138 44.36 (371.1364, 6806.69)(372.1383, 1572.07)(373.1348, 2461.21)(335.1611, 4123.13)(336.1655, 1015.88) FindByMolecularFeature C15 H22 N5 O4 5 C15 H4 N O2 S3 [ C15 H4 N O2 S3, overall=41.31, db=0.00, mfg=82.63 ] C15 H4 N O2 S3 - 325.9401 1.0738 41.31 (324.9327, 3573.57)(325.9406, 677.06)(326.9293, 756.08) FindByMolecularFeature C15 H4 N O2 S3 5 C15 H4 N4 O5 S2 [ C15 H4 N4 O5 S2, overall=45.08, db=0.00, mfg=90.16 ] C15 H4 N4 O5 S2 - 383.9621 2.7944 45.08 (382.9548, 4814.3)(383.957, 1240.88)(384.9517, 533.25) FindByMolecularFeature C15 H4 N4 O5 S2 5 C16 H N2 O4 S [ C16 H N2 O4 S, overall=46.47, db=0.00, mfg=92.95 ] C16 H N2 O4 S - 316.9659 1.5056001 46.47 (315.9587, 19052.09)(316.9599, 4355.78)(317.9579, 1612.64) FindByMolecularFeature C16 H N2 O4 S 5 C16 H11 N11 O6 [ C16 H11 N11 O6, overall=39.49, db=0.00, mfg=78.97 ] C16 H11 N11 O6 - 453.0887 0.83480006 39.49 (452.0815, 4223.12)(453.0827, 1058.08) FindByMolecularFeature C16 H11 N11 O6 5 C16 H3 N O3 S3 [ C16 H3 N O3 S3, overall=44.18, db=0.00, mfg=88.36 ] C16 H3 N O3 S3 - 352.9265 1.1062 44.18 (351.9192, 16063.78)(352.9217, 3249.58)(353.9192, 1800.28) FindByMolecularFeature C16 H3 N O3 S3 5 C16 H3 N S2 [ C16 H3 N S2, overall=32.69, db=0.00, mfg=65.37 ] C16 H3 N S2 - 272.9714 1.8402001 32.69 (271.964, 9085.06)(272.9657, 1655.21)(317.9701, 2411.37) FindByMolecularFeature C16 H3 N S2 5 C16-OH Sulfatide C16-OH Sulfatide [ C40 H77 N O12 S, overall=83.23, db=83.23, Lipid ID=LMSP06020003, METLIN ID=41624 ] C16-OH Sulfatide - 795.5158 0.9912001 83.23 (794.5083, 4264.12)(795.5122, 1938.48)(796.5187, 1039.09) FindByMolecularFeature C40 H77 N O12 S 5 LMSP06020003 C17 H2 Cl S2 [ C17 H2 Cl S2, overall=33.58, db=0.00, mfg=67.15 ] C17 H2 Cl S2 - 304.928 2.8335998 33.58 (339.8975, 5333.95)(340.905, 769.53)(341.8947, 3899.89)(342.9037, 253.15)(303.9205, 5734.86)(304.9236, 636.21) FindByMolecularFeature C17 H2 Cl S2 5 C17 H32 N5 S [ C17 H32 N5 S, overall=37.60, db=0.00, mfg=75.21 ] C17 H32 N5 S - 338.2392 1.183 37.6 (337.2307, 5159.16)(338.2336, 1225.31)(397.2495, 518.49) FindByMolecularFeature C17 H32 N5 S 5 C17 H35 N O15 S [ C17 H35 N O15 S, overall=49.33, db=0.00, mfg=98.66 ] C17 H35 N O15 S - 525.1721 5.4136 49.33 (524.1651, 18578.06)(525.1685, 3981.07)(526.1662, 1793.37) FindByMolecularFeature C17 H35 N O15 S 5 C19 H N2 O4 [ C19 H N2 O4, overall=34.71, db=0.00, mfg=69.42 ] C19 H N2 O4 - 320.9923 2.7828 34.71 (319.985, 8206.54)(320.9999, 2491.54)(321.9904, 944.93) FindByMolecularFeature C19 H N2 O4 5 C19 H17 Cl3 N O8 [ C19 H17 Cl3 N O8, overall=45.79, db=0.00, mfg=91.58 ] C19 H17 Cl3 N O8 - 492.0021 1.4282 45.79 (490.9948, 2306.06)(491.9994, 584.39)(492.9915, 2576.05)(493.9975, 638.04)(494.9871, 1031.82) FindByMolecularFeature C19 H17 Cl3 N O8 5 C19 H18 N O11 [ C19 H18 N O11, overall=49.35, db=0.00, mfg=98.70 ] C19 H18 N O11 - 436.0879 1.6011999 49.35 (471.0571, 1000.78)(435.0806, 13373.78)(436.084, 3158.13)(437.0859, 754.61) FindByMolecularFeature C19 H18 N O11 5 C19 H5 N5 O2 S2 [ C19 H5 N5 O2 S2, overall=45.52, db=0.00, mfg=91.03 ] C19 H5 N5 O2 S2 - 398.988 1.3091999 45.52 (397.9805, 7492.73)(398.9829, 1585.7)(399.9829, 686.4) FindByMolecularFeature C19 H5 N5 O2 S2 5 C20 H4 N O22 S2 [ C20 H4 N O22 S2, overall=29.08, db=0.00, mfg=58.17 ] C20 H4 N O22 S2 - 673.8677 5.7332 29.08 (1346.7415, 834.45)(1347.735, 785.46)(1392.7355, 978.6)(672.8577, 4323.43)(673.8606, 831.54) FindByMolecularFeature C20 H4 N O22 S2 5 C21 H20 N4 O5 S2 [ C21 H20 N4 O5 S2, overall=45.50, db=0.00, mfg=91.00 ] C21 H20 N4 O5 S2 - 472.0872 2.769 45.5 (507.0567, 2410.56)(508.0567, 1820.66)(509.053, 1263.85)(471.0805, 5816.7)(472.0823, 1531.76)(473.0838, 818.22) FindByMolecularFeature C21 H20 N4 O5 S2 5 C22 H10 N O6 [ C22 H10 N O6, overall=40.59, db=0.00, mfg=81.18 ] C22 H10 N O6 - 384.0508 0.8146 40.59 (383.0437, 21250.38)(384.0472, 4295.05)(443.0687, 971.65) FindByMolecularFeature C22 H10 N O6 5 C22 H19 Cl N2 O3 [ C22 H19 Cl N2 O3, overall=39.39, db=0.00, mfg=78.79 ] C22 H19 Cl N2 O3 - 394.1097 2.8792 39.39 (429.0803, 1442.89)(393.1025, 2770.68)(394.106, 942.11)(395.0987, 1079.15) FindByMolecularFeature C22 H19 Cl N2 O3 5 C23 H31 N8 O2 S [ C23 H31 N8 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C23 H31 N8 O2 S - 483.232 1.1092 23.81 (518.2085, 624.36)(482.2254, 5374.64)(542.2429, 1049.81) FindByMolecularFeature C23 H31 N8 O2 S 5 C25 H11 N2 S [ C25 H11 N2 S, overall=23.81, db=0.00, mfg=47.62 ] C25 H11 N2 S - 371.0634 6.2397995 23.81 (406.0337, 3040.63)(370.0528, 1434.07) FindByMolecularFeature C25 H11 N2 S 5 C25 H55 Cl N4 O4 S3 [ C25 H55 Cl N4 O4 S3, overall=26.39, db=0.00, mfg=52.78 ] C25 H55 Cl N4 O4 S3 - 606.3044 3.5104 26.39 (641.274, 1155.18)(605.2971, 4272.92)(606.2999, 1891.35)(607.3128, 2724.77)(608.3157, 1208.19) FindByMolecularFeature C25 H55 Cl N4 O4 S3 5 C25 H57 N8 O3 S5 [ C25 H57 N8 O3 S5, overall=24.96, db=0.00, mfg=49.92 ] C25 H57 N8 O3 S5 - 677.3136 1.4504 24.96 (676.3063, 2396.39)(677.3216, 881.75)(678.3198, 840.37) FindByMolecularFeature C25 H57 N8 O3 S5 5 C27 H4 N2 O5 [ C27 H4 N2 O5, overall=33.43, db=0.00, mfg=66.87 ] C27 H4 N2 O5 - 436.0141 1.109 33.43 (435.0069, 2650.06)(436.0047, 906.43) FindByMolecularFeature C27 H4 N2 O5 5 C28 H14 N2 O [ C28 H14 N2 O, overall=40.11, db=0.00, mfg=80.22 ] C28 H14 N2 O - 394.1101 2.7724 40.11 (429.0795, 1159.25)(393.1028, 3621.24)(394.1066, 974.56) FindByMolecularFeature C28 H14 N2 O 5 C28 H36 N3 S3 [ C28 H36 N3 S3, overall=32.75, db=0.00, mfg=65.50 ] C28 H36 N3 S3 - 510.2049 1.119 32.75 (509.1976, 2785.76)(510.2054, 1143.52)(511.2046, 863.02) FindByMolecularFeature C28 H36 N3 S3 5 C3 Cl3 N S [ C3 Cl3 N S, overall=23.81, db=0.00, mfg=47.62 ] C3 Cl3 N S - 186.8808 2.0982 23.81 (221.8495, 4102.38)(222.8506, 997.98)(223.849, 2747.89)(185.8759, 1781.47)(231.8799, 1235.2) FindByMolecularFeature C3 Cl3 N S 5 C3 H4 Cl N3 [ C3 H4 Cl N3, overall=23.74, db=0.00, mfg=47.49 ] C3 H4 Cl N3 - 117.0108 2.1276 23.74 (233.0113, 2824.48)(151.9807, 1139.1)(116.0041, 2971.71) FindByMolecularFeature C3 H4 Cl N3 5 C30 H52 N3 O11 S2 [ C30 H52 N3 O11 S2, overall=45.87, db=0.00, mfg=91.73 ] C30 H52 N3 O11 S2 - 694.3042 2.9115999 45.87 (693.2969, 3291.66)(694.2996, 1122.09)(695.3, 686.9) FindByMolecularFeature C30 H52 N3 O11 S2 5 C32 H10 Cl2 N4 O3 [ C32 H10 Cl2 N4 O3, overall=38.31, db=0.00, mfg=76.61 ] C32 H10 Cl2 N4 O3 - 568.0098 1.4266 38.31 (567.0036, 2181.3)(568.0072, 990.74)(569.0007, 2084.04)(570.0213, 604.11) FindByMolecularFeature C32 H10 Cl2 N4 O3 5 C32 H46 N3 O9 [ C32 H46 N3 O9, overall=48.77, db=0.00, mfg=97.54 ] C32 H46 N3 O9 - 616.3228 1.478 48.77 (651.29, 1690.66)(615.3157, 8299.44)(616.3188, 3011.96)(617.3218, 918.56) FindByMolecularFeature C32 H46 N3 O9 5 C32 H9 N O2 S [ C32 H9 N O2 S, overall=44.62, db=0.00, mfg=89.23 ] C32 H9 N O2 S - 471.038 1.478 44.62 (470.0299, 6026.0)(471.0334, 2185.08)(472.0333, 791.83) FindByMolecularFeature C32 H9 N O2 S 5 C33 H72 N9 O3 S [ C33 H72 N9 O3 S, overall=47.72, db=0.00, mfg=95.45 ] C33 H72 N9 O3 S - 674.5474 1.1052 47.72 (709.5167, 882.9)(673.5402, 5214.19)(674.5442, 2016.0)(675.5422, 820.9) FindByMolecularFeature C33 H72 N9 O3 S 5 C34 H48 N O11 S [ C34 H48 N O11 S, overall=42.68, db=0.00, mfg=85.35 ] C34 H48 N O11 S - 678.2929 6.0568 42.68 (677.2865, 1452.61)(723.2915, 3739.69)(724.2975, 1491.8)(725.2981, 792.72) FindByMolecularFeature C34 H48 N O11 S 5 C34 H70 N9 O5 S2 [ C34 H70 N9 O5 S2, overall=45.08, db=0.00, mfg=90.16 ] C34 H70 N9 O5 S2 - 748.4934 1.6896 45.08 (747.4862, 3748.92)(748.4886, 1380.46)(749.4893, 791.86) FindByMolecularFeature C34 H70 N9 O5 S2 5 C35 H33 N O S2 [ C35 H33 N O S2, overall=39.73, db=0.00, mfg=79.46 ] C35 H33 N O S2 - 547.1999 1.4793999 39.73 (546.1917, 5472.16)(547.1946, 2381.14)(548.2015, 1383.88)(606.2178, 843.46)(607.2152, 645.39)(592.1999, 1755.75) FindByMolecularFeature C35 H33 N O S2 5 C37 H N2 O27 S [ C37 H N2 O27 S, overall=21.65, db=0.00, mfg=43.30 ] C37 H N2 O27 S - 936.8488 5.6682 21.65 (935.8415, 2990.8)(936.8322, 1116.68) FindByMolecularFeature C37 H N2 O27 S 5 C37 H80 Cl N4 O [ C37 H80 Cl N4 O, overall=37.22, db=0.00, mfg=74.45 ] C37 H80 Cl N4 O - 631.6016 3.6223998 37.22 (630.5943, 1892.03)(631.599, 1063.37)(632.5932, 978.7) FindByMolecularFeature C37 H80 Cl N4 O 5 C40 H83 N O4 [ C40 H83 N O4, overall=31.09, db=0.00, mfg=62.19 ] C40 H83 N O4 - 641.6314 3.646 31.09 (640.6242, 6740.11)(641.6284, 4026.12) FindByMolecularFeature C40 H83 N O4 5 C41 H63 N24 O6 [ C41 H63 N24 O6, overall=29.33, db=0.00, mfg=58.65 ] C41 H63 N24 O6 - 987.5352 1.0392001 29.33 (986.5279, 7346.17)(987.5346, 4300.01) FindByMolecularFeature C41 H63 N24 O6 5 C42 H21 N3 O [ C42 H21 N3 O, overall=34.50, db=0.00, mfg=69.00 ] C42 H21 N3 O - 583.1671 1.4768 34.5 (582.1611, 2287.16)(583.1635, 1120.92) FindByMolecularFeature C42 H21 N3 O 5 C42 H25 N24 O S2 [ C42 H25 N24 O S2, overall=31.98, db=0.00, mfg=63.95 ] C42 H25 N24 O S2 - 945.2094 1.0132 31.98 (944.2021, 2896.81)(945.1995, 1858.13)(946.1941, 1115.47) FindByMolecularFeature C42 H25 N24 O S2 5 C42 H45 N4 S4 [ C42 H45 N4 S4, overall=42.12, db=0.00, mfg=84.25 ] C42 H45 N4 S4 - 733.2541 1.4504 42.12 (732.2461, 2039.68)(733.2479, 1099.95)(734.2453, 656.45)(778.252, 1420.0)(779.255, 968.92) FindByMolecularFeature C42 H45 N4 S4 5 C44 H14 N14 O5 S4 [ C44 H14 N14 O5 S4, overall=34.13, db=0.00, mfg=68.27 ] C44 H14 N14 O5 S4 - 946.0167 2.3446 34.13 (945.0094, 1808.79)(946.0071, 1288.45)(947.0087, 1060.23) FindByMolecularFeature C44 H14 N14 O5 S4 5 C46 H64 N4 O S3 -1.059 [ C46 H64 N4 O S3, overall=43.09, db=0.00, mfg=86.18 ] C46 H64 N4 O S3 -1.059 - 784.4248 1.059 43.09 (783.4175, 3384.58)(784.4208, 1885.13)(785.4168, 1083.87) FindByMolecularFeature C46 H64 N4 O S3 5 C48 H85 N4 O13 S2 [ C48 H85 N4 O13 S2, overall=49.31, db=0.00, mfg=98.62 ] C48 H85 N4 O13 S2 - 989.5561 1.0839999 49.31 (988.5488, 15255.49)(989.5516, 8259.2)(990.5519, 3980.38)(991.5533, 1289.35) FindByMolecularFeature C48 H85 N4 O13 S2 5 C56 H68 N7 O3 S3 -1.1094 [ C56 H68 N7 O3 S3, overall=41.32, db=0.00, mfg=82.63 ] C56 H68 N7 O3 S3 -1.1094 - 982.4542 1.1094 41.32 (981.4469, 3150.96)(982.4513, 2084.87)(983.4489, 1226.82) FindByMolecularFeature C56 H68 N7 O3 S3 5 C6 H2 O S [ C6 H2 O S, overall=23.79, db=0.00, mfg=47.58 ] C6 H2 O S - 121.9853 2.313 23.79 (242.9579, 920.39)(120.9773, 2281.82)(121.9826, 620.25)(166.9853, 887.16)(278.9408, 1032.86) FindByMolecularFeature C6 H2 O S 5 C6 H5 N3 S3 [ C6 H5 N3 S3, overall=34.41, db=0.00, mfg=68.81 ] C6 H5 N3 S3 - 214.9641 1.6586001 34.41 (249.9338, 4116.26)(250.9338, 1037.3)(251.9329, 1707.38)(213.9571, 2112.74)(214.9588, 784.98) FindByMolecularFeature C6 H5 N3 S3 5 C6 H9 N4 O4 [ C6 H9 N4 O4, overall=23.80, db=0.00, mfg=47.59 ] C6 H9 N4 O4 - 201.0641 6.088 23.8 (200.0577, 1611.29)(260.0779, 4819.65)(246.0605, 1189.27) FindByMolecularFeature C6 H9 N4 O4 5 C7 H16 O2 S3 [ C7 H16 O2 S3, overall=44.87, db=0.00, mfg=89.74 ] C7 H16 O2 S3 - 228.0307 2.1762002 44.87 (263.0032, 6937.67)(264.0066, 683.62)(227.0235, 8995.28)(228.0263, 651.36)(229.0241, 1230.02) FindByMolecularFeature C7 H16 O2 S3 5 C8 H22 Cl2 N8 O2 [ C8 H22 Cl2 N8 O2, overall=41.21, db=0.00, mfg=82.43 ] C8 H22 Cl2 N8 O2 - 332.1239 2.2708 41.21 (331.1163, 7461.61)(332.1193, 1100.12)(333.1124, 4034.35) FindByMolecularFeature C8 H22 Cl2 N8 O2 5 C8 H3 Cl N O2 [ C8 H3 Cl N O2, overall=46.22, db=0.00, mfg=92.45 ] C8 H3 Cl N O2 - 179.9852 13.392 46.22 (178.9778, 10103.08)(179.9811, 899.97)(180.9733, 2882.05) FindByMolecularFeature C8 H3 Cl N O2 5 C9 H12 N3 O2 S2 [ C9 H12 N3 O2 S2, overall=41.56, db=0.00, mfg=83.12 ] C9 H12 N3 O2 S2 - 258.0356 1.8357999 41.56 (257.0294, 20521.73)(258.0327, 2505.81)(259.0167, 1345.64)(317.0547, 1493.1) FindByMolecularFeature C9 H12 N3 O2 S2 5 C9 H2 O2 S2 [ C9 H2 O2 S2, overall=30.43, db=0.00, mfg=60.86 ] C9 H2 O2 S2 - 205.9502 2.4294 30.43 (204.943, 5238.53)(205.9434, 495.86) FindByMolecularFeature C9 H2 O2 S2 5 Camoensine Camoensine [ C14 H18 N2 O, overall=82.59, db=82.59, CAS ID=58845-83-3, KEGG ID=C10758, METLIN ID=68555 ] 58845-83-3 Camoensine - 230.142 1.1858 82.59 C10758 (229.1347, 28481.35)(230.1376, 3331.62) FindByMolecularFeature C14 H18 N2 O 5 CAY10408 CAY10408 [ C23 H36 O5, overall=68.80, db=68.80, CAS ID=212310-16-2, METLIN ID=45593 ] 212310-16-2 CAY10408 - 392.2558 1.5094 68.8 (427.2305, 727.48)(391.2488, 2116.28)(392.2488, 875.11)(451.2695, 4424.74)(452.2731, 1354.11)(453.2825, 876.63)(437.2543, 1451.31) FindByMolecularFeature C23 H36 O5 5 CAY10625 CAY10625 [ C25 H26 N4 O4, overall=64.25, db=64.25, CAS ID=137346-42-0, METLIN ID=45600 ] 137346-42-0 CAY10625 - 446.1977 1.3370001 64.25 (445.1901, 4196.44)(446.1932, 1556.15) FindByMolecularFeature C25 H26 N4 O4 5 celecoxib carboxylic celecoxib carboxylic [ C17 H12 F3 N3 O4 S, overall=34.46, db=34.46, METLIN ID=85021 ] celecoxib carboxylic - 457.0594 1.3185999 34.46 (456.0521, 3413.81)(457.0547, 1595.26) FindByMolecularFeature C17 H12 F3 N3 O4 S 5 Cinnamodial Cinnamodial [ C17 H24 O5, overall=69.21, db=69.21, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ] 23599-45-3 Cinnamodial - 308.1655 1.0680001 69.21 C09638 (307.1583, 23588.79)(308.1618, 3453.76)(309.1615, 1105.66) FindByMolecularFeature C17 H24 O5 5 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene [ C11 H12 O2, overall=84.10, db=84.10, CAS ID=127926-10-7, KEGG ID=C14102, METLIN ID=69797 ] 127926-10-7 cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene - 176.084 0.91400003 84.1 C14102 (411.1835, 2743.49)(397.1682, 2985.39)(175.0767, 9855.45)(176.0807, 1449.91) FindByMolecularFeature C11 H12 O2 5 Clonidine Metabolite VI Clonidine Metabolite VI [ C7 H7 Cl2 N3 O, overall=38.05, db=38.05, CAS ID=, METLIN ID=1892 ] Clonidine Metabolite VI - 279.0199 0.97459996 38.05 (278.0129, 13565.54)(279.016, 2661.87) FindByMolecularFeature C7 H7 Cl2 N3 O 5 Clozapine Clozapine [ C18 H19 Cl N4, overall=69.28, db=69.28, CAS ID=5786-21-0, KEGG ID=C06924, METLIN ID=1901 ] 5786-21-0 Clozapine - 386.1509 1.9492 69.28 C06924 (385.1431, 3170.74)(386.1453, 817.89)(387.1524, 833.88) FindByMolecularFeature C18 H19 Cl N4 5 Cyclopentanone Cyclopentanone [ C5 H8 O, overall=47.47, db=47.47, CAS ID=120-92-3, KEGG ID=C00557, METLIN ID=65520 ] 120-92-3 Cyclopentanone - 84.0573 1.483 47.47 C00557 (227.1288, 3783.6)(83.0501, 6151.12) FindByMolecularFeature C5 H8 O 5 deslanoside deslanoside [ C47 H74 O19, overall=60.29, db=60.29, CAS ID=17598-65-1, METLIN ID=3974 ] 17598-65-1 deslanoside - 942.4816 1.056 60.29 (941.4743, 23978.19)(942.4765, 12989.99) FindByMolecularFeature C47 H74 O19 5 Desmethyl fluvoxamine Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=61.12, db=61.12, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine - 304.1421 1.5 61.12 (339.1111, 987.63)(653.2874, 962.97)(303.1347, 3671.84)(304.1378, 896.03)(643.2549, 1046.17) FindByMolecularFeature C14 H19 F3 N2 O2 5 Dextrorphan sulfate -0.91760004 Dextrorphan sulfate [ C17 H23 N O4 S, overall=56.85, db=56.85, CAS ID=19368-71-9, METLIN ID=1977 ] 19368-71-9 Dextrorphan sulfate -0.91760004 - 397.1528 0.91760004 56.85 (396.1455, 3801.39)(397.1602, 1125.52) FindByMolecularFeature C17 H23 N O4 S 5 Diallyl Trisulfide -1.4774001 Diallyl Trisulfide [ C6 H10 S3, overall=45.20, db=45.20, CAS ID=2050-87-5, METLIN ID=64723 ] 2050-87-5 Diallyl Trisulfide -1.4774001 - 238.0172 1.4774001 45.2 (237.01, 6725.77)(238.0164, 1377.36)(239.0092, 796.81) FindByMolecularFeature C6 H10 S3 5 Dihydrocelastrol Dihydrocelastrol [ C29 H40 O4, overall=73.18, db=73.18, CAS ID=, METLIN ID=44189 ] Dihydrocelastrol - 452.2943 1.676 73.18 (487.2617, 2452.63)(488.2615, 1133.01)(489.269, 862.63)(451.2869, 3734.07)(452.2912, 1147.15) FindByMolecularFeature C29 H40 O4 5 Dihydrojasmonic Acid, Methyl Ester Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=70.43, db=70.43, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester - 226.1565 1.3524001 70.43 (451.3047, 1855.23)(452.3098, 833.64)(453.3176, 863.25)(511.3271, 5071.65)(512.33, 2447.21)(513.3406, 810.97)(497.3097, 905.72)(225.1491, 1296.96)(285.1703, 1504.0)(271.1546, 1225.34) FindByMolecularFeature C13 H22 O3 5 Dimethoxane -1.382 Dimethoxane [ C8 H14 O4, overall=57.67, db=57.67, CAS ID=828-00-2, KEGG ID=C19402, METLIN ID=73105 ] 828-00-2 Dimethoxane -1.382 - 174.0889 1.382 57.67 C19402 (173.0815, 4220.47)(174.0848, 726.2)(175.0795, 614.16) FindByMolecularFeature C8 H14 O4 5 Dinoflagellate luciferin -2.4478002 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=86.70, db=86.70, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin -2.4478002 - 588.2941 2.4478002 86.7 C19704 (623.2683, 1337.22)(624.2716, 1036.6)(587.287, 13245.85)(588.2906, 4966.19)(589.2995, 1796.83)(633.2916, 1067.8)(634.2954, 1040.34)(635.2776, 1365.18) FindByMolecularFeature C33 H40 N4 O6 5 Diterpenoid EF-D Diterpenoid EF-D [ C27 H38 O7, overall=67.69, db=67.69, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D - 474.2592 1.4835999 67.69 C09086 (473.2519, 5354.82)(474.2556, 1408.88) FindByMolecularFeature C27 H38 O7 5 Endothal -3.2610002 Endothal [ C8 H10 O5, overall=84.04, db=84.04, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -3.2610002 - 186.0531 3.2610002 84.04 C18724 (185.046, 8116.17)(186.0494, 928.76) FindByMolecularFeature C8 H10 O5 5 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=55.44, db=55.44, Lipid ID=LMPK12020069, METLIN ID=47285 ] Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212 - 278.0813 2.8212 55.44 (555.1546, 3697.93)(556.1586, 1112.25)(277.0748, 1891.92) FindByMolecularFeature C28 H28 O12 5 LMPK12020069 Euxanthone Euxanthone [ C13 H8 O4, overall=74.86, db=74.86, CAS ID=529-61-3, KEGG ID=C10061, METLIN ID=68103 ] 529-61-3 Euxanthone - 228.042 1.122 74.86 C10061 (227.0347, 9929.01)(228.0401, 1446.72)(229.0426, 1047.37) FindByMolecularFeature C13 H8 O4 5 Fosinoprilat Fosinoprilat [ C27 H42 N O6 P, overall=61.18, db=61.18, CAS ID=, METLIN ID=2979 ] Fosinoprilat - 553.2828 1.0716001 61.18 (552.2755, 3244.82)(553.2798, 1272.44)(554.2755, 1280.84) FindByMolecularFeature C27 H42 N O6 P 5 Gabaculine Gabaculine [ C7 H9 N O2, overall=85.87, db=85.87, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine - 139.063 1.3046 85.87 C12110 (138.0557, 20322.34)(139.058, 1535.08) FindByMolecularFeature C7 H9 N O2 5 Gingerdione Gingerdione [ C17 H24 O4, overall=74.95, db=74.95, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ] 61871-71-4 Gingerdione - 292.1667 1.1242001 74.95 C10459 (291.1596, 4551.18)(292.1631, 1181.27)(351.1792, 1447.54) FindByMolecularFeature C17 H24 O4 5 Gliotoxin Gliotoxin [ C13 H14 N2 O4 S2, overall=68.07, db=68.07, CAS ID=67-99-2, KEGG ID=C10595, METLIN ID=68415 ] 67-99-2 Gliotoxin - 326.0392 3.0108 68.07 C10595 (325.0317, 2894.41)(326.0351, 419.81)(327.0336, 754.1) FindByMolecularFeature C13 H14 N2 O4 S2 5 Gln Glu Ile -5.707 Gln Glu Ile [ C16 H28 N4 O7, overall=72.82, db=72.82, METLIN ID=17986 ] Gln Glu Ile -5.707 - 388.1938 5.707 72.82 (387.1864, 3586.24)(388.1931, 975.8)(433.192, 8232.97)(434.1973, 1662.27) FindByMolecularFeature C16 H28 N4 O7 5 Grayanotoxin I Grayanotoxin I [ C22 H36 O7, overall=81.33, db=81.33, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ] 9/6/4720 Grayanotoxin I - 412.2461 1.4304 81.33 C09103 (411.2388, 3342.8)(412.242, 880.82) FindByMolecularFeature C22 H36 O7 5 G��83 G��83 [ C26 H26 N4 O3, overall=73.72, db=73.72, CAS ID=133053-19-7, METLIN ID=45529 ] 133053-19-7 G��83 - 488.2076 0.8868 73.72 (487.2002, 5751.48)(488.204, 1730.88) FindByMolecularFeature C26 H26 N4 O3 5 Heteroflavanone A Heteroflavanone A [ C19 H20 O7, overall=67.32, db=67.32, Lipid ID=LMPK12140534, METLIN ID=53016 ] Heteroflavanone A - 360.1205 1.3958 67.32 (359.1132, 7019.32)(360.1161, 1842.1)(361.124, 1397.01)(419.1332, 1520.81)(420.1371, 760.5) FindByMolecularFeature C19 H20 O7 5 LMPK12140534 His Glu Asp His Glu Asp [ C15 H21 N5 O8, overall=68.08, db=68.08, METLIN ID=15989 ] His Glu Asp - 445.1432 6.058 68.08 (444.136, 3680.61)(445.1395, 2262.1)(446.143, 1057.97) FindByMolecularFeature C15 H21 N5 O8 5 Homatropine Homatropine [ C16 H21 N O3, overall=78.82, db=78.82, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine - 275.1521 1.2656 78.82 C07814 (310.1228, 1032.64)(274.1445, 9293.23)(275.1478, 2200.19) FindByMolecularFeature C16 H21 N O3 5 Huperzine B Huperzine B [ C16 H20 N2 O, overall=66.91, db=66.91, CAS ID=103548-82-9, KEGG ID=C09866, METLIN ID=67975 ] 103548-82-9 Huperzine B - 256.1578 1.4932001 66.91 C09866 (255.1509, 7787.1)(256.1537, 2359.41) FindByMolecularFeature C16 H20 N2 O 5 Jamaicamide C Jamaicamide C [ C27 H39 Cl N2 O4, overall=72.68, db=72.68, KEGG ID=C18214, METLIN ID=65415 ] Jamaicamide C - 536.2657 1.9736 72.68 C18214 (535.2584, 4162.41)(536.2618, 1541.25)(537.2581, 841.64) FindByMolecularFeature C27 H39 Cl N2 O4 5 Leupeptin -1.479 Leupeptin [ C20 H38 N6 O4, overall=53.18, db=53.18, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ] 24365-47-7 Leupeptin -1.479 - 486.3174 1.479 53.18 C01591 (485.3109, 2732.93)(486.3146, 1160.64)(487.321, 712.01) FindByMolecularFeature C20 H38 N6 O4 5 lithocholic acid sulfate -1.3424 lithocholic acid sulfate [ C24 H40 O6 S, overall=91.52, db=91.52, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate -1.3424 - 516.2763 1.3424 91.52 (515.268, 6251.03)(516.2716, 1858.86)(517.2732, 904.16) FindByMolecularFeature C24 H40 O6 S 5 HMDB00907 LMST05020015 L-Mimosine L-Mimosine [ C8 H10 N2 O4, overall=47.46, db=47.46, CAS ID=500-44-7, KEGG ID=C04771, METLIN ID=66254 ] 500-44-7 L-Mimosine - 198.0641 0.71520007 47.46 C04771 (197.0566, 3732.88)(243.0632, 1579.04) FindByMolecularFeature C8 H10 N2 O4 5 Maculosine Maculosine [ C17 H17 N O6, overall=67.14, db=67.14, KEGG ID=C10718, METLIN ID=68524 ] Maculosine - 377.1106 1.1184 67.14 C10718 (376.1034, 4812.53)(377.1072, 1538.46) FindByMolecularFeature C17 H17 N O6 5 Met-Gly-OH Met-Gly-OH [ C12 H14 N2 O6 S, overall=71.17, db=71.17, METLIN ID=65069 ] Met-Gly-OH - 314.0572 1.6698 71.17 (313.05, 5360.24)(314.0527, 1063.49) FindByMolecularFeature C12 H14 N2 O6 S 5 Methenolone Methenolone [ C20 H30 O2, overall=82.65, db=82.65, Lipid ID=LMST02020028, METLIN ID=41847 ] Methenolone - 302.2244 1.0794001 82.65 (301.2171, 5741.63)(302.2206, 1456.48) FindByMolecularFeature C20 H30 O2 5 LMST02020028 N,6-O-Disulfo-D-glucosamine N,6-O-Disulfo-D-glucosamine [ C6 H13 N O11 S2, overall=55.24, db=55.24, KEGG ID=C03789, METLIN ID=66045 ] N,6-O-Disulfo-D-glucosamine - 399.0125 1.6944001 55.24 C03789 (398.0057, 4565.27)(399.0082, 1526.83) FindByMolecularFeature C6 H13 N O11 S2 5 N-Acetyl-L-glutamic acid N-Acetyl-L-glutamic acid [ C7 H11 N O5, overall=68.48, db=68.48, CAS ID=1188-37-0, KEGG ID=C00624, METLIN ID=3325 ] 1188-37-0 N-Acetyl-L-glutamic acid - 189.0639 6.0658 68.48 C00624 (188.0566, 29990.41)(189.0509, 3778.47) FindByMolecularFeature C7 H11 N O5 5 Nalbuphine-6-glucuronide Nalbuphine-6-glucuronide [ C27 H35 N O10, overall=98.05, db=98.05, CAS ID=, METLIN ID=1404 ] Nalbuphine-6-glucuronide - 579.231 1.4408001 98.05 (578.2237, 22099.78)(579.2268, 7134.36)(580.2284, 1462.72) FindByMolecularFeature C27 H35 N O10 5 N-D-Ribosylpurine -2.6238 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=87.09, db=87.09, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -2.6238 - 252.0847 2.6238 87.09 C15586 (287.0539, 7564.28)(288.058, 975.24)(289.0522, 2937.41)(251.0776, 9713.77)(252.082, 1217.88)(253.0828, 594.4) FindByMolecularFeature C10 H12 N4 O4 5 PE(16:0/0:0) PE(16:0/0:0) [ C21 H44 N O7 P, overall=49.49, db=49.49, Lipid ID=LMGP02050002, METLIN ID=40776 ] PE(16:0/0:0) - 499.2933 1.3396 49.49 (498.2861, 2451.05)(499.289, 1449.44) FindByMolecularFeature C21 H44 N O7 P 5 LMGP02050002 PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) [ C47 H74 N O8 P, overall=65.21, db=65.21, Lipid ID=LMGP02010166, METLIN ID=40563 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z)) - 811.5132 1.3354 65.21 (810.5057, 2548.53)(811.5098, 1782.17)(812.52, 1240.35) FindByMolecularFeature C47 H74 N O8 P 5 LMGP02010166 Pelargonyl acetic acid Pelargonyl acetic acid [ C11 H20 O3, overall=46.56, db=46.56, Lipid ID=LMFA01060034, METLIN ID=35728 ] Pelargonyl acetic acid - 200.1408 1.098 46.56 (199.1335, 3778.34)(245.1389, 1747.13) FindByMolecularFeature C11 H20 O3 5 LMFA01060034 PG(O-16:0/20:2(11Z,14Z)) PG(O-16:0/20:2(11Z,14Z)) [ C42 H81 O9 P, overall=62.79, db=62.79, Lipid ID=LMGP04020013, METLIN ID=79824 ] PG(O-16:0/20:2(11Z,14Z)) - 806.5665 1.2622001 62.79 (805.5597, 2840.87)(806.5622, 1549.02) FindByMolecularFeature C42 H81 O9 P 5 LMGP04020013 Phosphoribosylamine -1.6001999 Phosphoribosylamine [ C5 H12 N O7 P, overall=47.61, db=47.61, CAS ID=14050-66-9, METLIN ID=361 ] 14050-66-9 Phosphoribosylamine -1.6001999 - 229.0353 1.6001999 47.61 (457.0623, 1596.87)(264.0045, 2484.53)(228.0284, 2038.24)(274.0336, 1404.66) FindByMolecularFeature C5 H12 N O7 P 5 Prasterone sulfate Prasterone sulfate [ C19 H28 O5 S, overall=70.08, db=70.08, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ] 78590-17-7 Prasterone sulfate - 414.1708 0.962 70.08 C04555 (413.1635, 4459.71)(414.1664, 1143.6) FindByMolecularFeature C19 H28 O5 S 5 HMDB01032 Proscillaridin A Proscillaridin A [ C30 H42 O8, overall=94.01, db=94.01, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A - 590.3088 2.4094 94.01 C12816 (589.3016, 13348.25)(590.3051, 3838.91)(591.3088, 1068.79) FindByMolecularFeature C30 H42 O8 5 LMST01130008 Pyrazinamide Pyrazinamide [ C5 H5 N3 O, overall=77.98, db=77.98, CAS ID=98-96-4, KEGG ID=C01956, METLIN ID=2196 ] 98-96-4 Pyrazinamide - 169.0487 1.1156 77.98 C01956 (337.0933, 712.01)(168.0414, 11001.39)(169.0454, 1226.29)(170.0467, 1026.45) FindByMolecularFeature C5 H5 N3 O 5 Quetiapine -1.9518 Quetiapine [ C21 H25 N3 O2 S, overall=78.52, db=78.52, CAS ID=111974-69-7, KEGG ID=C07397, METLIN ID=58287, HMP ID=HMDB05021 ] 111974-69-7 Quetiapine -1.9518 - 383.1689 1.9518 78.52 C07397 (382.1616, 6367.65)(383.1575, 1921.19)(384.1603, 943.69) FindByMolecularFeature C21 H25 N3 O2 S 5 HMDB05021 Red chlorophyll catabolite Red chlorophyll catabolite [ C35 H38 N4 O7, overall=36.46, db=36.46, CAS ID=, KEGG ID=C18022, METLIN ID=63971 ] Red chlorophyll catabolite - 672.2789 2.4056 36.46 C18022 (671.269, 1793.06)(672.2759, 871.85)(673.268, 1090.09) FindByMolecularFeature C35 H38 N4 O7 5 Repin Repin [ C19 H22 O7, overall=67.12, db=67.12, CAS ID=11024-67-2, METLIN ID=85000 ] 11024-67-2 Repin - 362.1363 1.3664 67.12 (397.1022, 972.62)(361.1289, 4299.5)(362.1377, 1134.06) FindByMolecularFeature C19 H22 O7 5 Rescinnamine Rescinnamine [ C35 H42 N2 O9, overall=53.95, db=53.95, CAS ID=24815-24-5, KEGG ID=C06540, METLIN ID=3683 ] 24815-24-5 Rescinnamine - 680.2901 2.7793999 53.95 C06540 (679.2845, 2943.32)(680.2879, 1524.72) FindByMolecularFeature C35 H42 N2 O9 5 Rosavin Rosavin [ C20 H28 O10, overall=70.85, db=70.85, CAS ID=84954-92-7, METLIN ID=85001 ] 84954-92-7 Rosavin - 474.1718 3.0916 70.85 (473.1646, 2691.4)(474.168, 705.33) FindByMolecularFeature C20 H28 O10 5 Sciadopitysin Sciadopitysin [ C33 H24 O10, overall=53.37, db=53.37, Lipid ID=LMPK12040006, KEGG ID=C10182, METLIN ID=47518 ] Sciadopitysin - 640.1603 1.0884001 53.37 C10182 (639.1535, 2541.65)(640.1494, 1347.69) FindByMolecularFeature C33 H24 O10 5 LMPK12040006 Scutellarein 4'-methyl ether Scutellarein 4'-methyl ether [ C16 H12 O6, overall=17.47, db=17.47, Lipid ID=LMPK12111162, METLIN ID=49587 ] Scutellarein 4'-methyl ether - 300.0621 2.1298 17.47 (299.0544, 1651.23)(300.0639, 705.95)(359.0746, 2051.44)(360.0731, 680.61)(361.0737, 463.37) FindByMolecularFeature C16 H12 O6 5 LMPK12111162 Ser-Ser-OH -2.9201999 Ser-Ser-OH [ C12 H14 N2 O8, overall=63.41, db=63.41, METLIN ID=65143 ] Ser-Ser-OH -2.9201999 - 360.0822 2.9201999 63.41 (359.0748, 6261.36)(360.0781, 842.73)(361.0741, 2223.16)(362.0782, 419.53) FindByMolecularFeature C12 H14 N2 O8 5 stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside [ C35 H60 O6, overall=95.65, db=95.65, Lipid ID=LMST01040197, METLIN ID=84133 ] stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside - 622.4436 1.3782 95.65 (621.4363, 10461.82)(622.4399, 4580.35)(623.4442, 1197.38) FindByMolecularFeature C35 H60 O6 5 LMST01040197 Sulfacetamide -2.921 Sulfacetamide [ C8 H10 N2 O3 S, overall=64.57, db=64.57, CAS ID=144-80-9, KEGG ID=C08051, METLIN ID=2527 ] 144-80-9 Sulfacetamide -2.921 - 260.0477 2.921 64.57 C08051 (259.0404, 4676.2)(260.0411, 1481.59)(261.0388, 1929.73) FindByMolecularFeature C8 H10 N2 O3 S 5 Taurodeoxycholic acid -3.3646 Taurodeoxycholic acid [ C26 H45 N O6 S, overall=91.03, db=91.03, Lipid ID=LMST05040013, METLIN ID=57998 ] Taurodeoxycholic acid -3.3646 - 499.2958 3.3646 91.03 (498.2886, 9827.7)(499.2921, 3550.19)(500.292, 1048.83) FindByMolecularFeature C26 H45 N O6 S 5 LMST05040013 Thiodiacetic acid sulfoxide -1.7444 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=90.89, db=90.89, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -1.7444 - 226.0148 1.7444 90.89 C14873 (225.0075, 9267.86)(226.0116, 856.6)(227.0025, 814.46) FindByMolecularFeature C4 H6 O5 S 5 Tridesacetoxykhivorin Tridesacetoxykhivorin [ C26 H36 O7, overall=90.83, db=90.83, CAS ID=, METLIN ID=43773 ] Tridesacetoxykhivorin - 460.2467 1.3676001 90.83 (495.2161, 1476.21)(459.2393, 9324.67)(460.2406, 2873.47)(461.2449, 986.52) FindByMolecularFeature C26 H36 O7 5 Tris(butoxyethyl)phosphate Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=61.65, db=61.65, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ] 78-51-3 Tris(butoxyethyl)phosphate - 458.2634 1.2304 61.65 C14446 (457.2562, 3280.52)(458.2586, 1141.42) FindByMolecularFeature C18 H39 O7 P 5 Val-Phe-OH Val-Phe-OH [ C19 H20 N2 O6, overall=44.34, db=44.34, METLIN ID=65002 ] Val-Phe-OH - 372.1316 2.414 44.34 (407.106, 658.16)(371.1249, 2452.76)(372.1252, 854.52)(373.12, 622.28) FindByMolecularFeature C19 H20 N2 O6 5 (-)-Spongiane-15,16-diol (-)-Spongiane-15,16-diol [ C20 H34 O3, overall=89.82, db=89.82, METLIN ID=53625 ] (-)-Spongiane-15,16-diol - 322.2505 1.10025 89.82 (321.2431, 8189.8)(322.2461, 1874.31)(323.2528, 647.71) FindByMolecularFeature C20 H34 O3 4 (+)-Syringaresinol (+)-Syringaresinol [ C22 H26 O8, overall=71.31, db=71.31, CAS ID=21453-69-0, KEGG ID=C10889, METLIN ID=68659 ] 21453-69-0 (+)-Syringaresinol - 418.1656 0.89775 71.31 C10889 (417.1582, 6523.42)(418.1609, 1467.99)(419.1582, 704.83) FindByMolecularFeature C22 H26 O8 4 (10S)-Juvenile hormone III acid diol -1.21525 (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=70.68, db=70.68, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol -1.21525 - 270.1825 1.21525 70.68 C16506 (539.3574, 1423.36)(585.3636, 721.25)(269.1762, 4176.55)(270.1783, 1058.72) FindByMolecularFeature C15 H26 O4 4 (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene [ C15 H17 N O4 S, overall=72.06, db=72.06, KEGG ID=C14798, METLIN ID=70330 ] (1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene - 353.093 0.75675 72.06 C14798 (352.086, 8609.98)(353.0891, 1923.51) FindByMolecularFeature C15 H17 N O4 S 4 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=89.27, db=89.27, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875 - 408.2856 1.45875 89.27 (407.2784, 24438.68)(408.2828, 5854.92)(409.284, 1473.07)(467.2997, 852.5) FindByMolecularFeature C24 H40 O5 4 (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid [ C30 H44 O5, overall=62.32, db=62.32, Lipid ID=LMST04030214, METLIN ID=84902 ] (25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid - 544.339 1.26975 62.32 (543.3313, 2135.05)(544.333, 1280.78)(545.3431, 1013.91) FindByMolecularFeature C30 H44 O5 4 LMST04030214 (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine [ C16 H20 N2 O6 S, overall=42.07, db=42.07, KEGG ID=C01314, METLIN ID=65580 ] (S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine - 414.1059 1.5987501 42.07 C01314 (413.0988, 7277.48)(414.1007, 1695.22) FindByMolecularFeature C16 H20 N2 O6 S 4 ?methasone valerate ?methasone valerate [ C27 H37 F O6, overall=47.65, db=47.65, CAS ID=2152-44-5, METLIN ID=3937 ] 2152-44-5 ?methasone valerate - 536.2803 0.98825 47.65 (535.273, 5258.65)(536.2757, 1852.42)(537.2891, 1331.19) FindByMolecularFeature C27 H37 F O6 4 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole [ C6 H9 N3 O4, overall=48.51, db=48.51, METLIN ID=693 ] 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole - 233.0664 5.8397503 48.51 (232.0592, 3154.49)(233.061, 1088.18) FindByMolecularFeature C6 H9 N3 O4 4 1,2?-Epoxydeacetoxydihydrogedunin 1,2?-Epoxydeacetoxydihydrogedunin [ C26 H32 O7, overall=99.22, db=99.22, CAS ID=, METLIN ID=43690 ] 1,2?-Epoxydeacetoxydihydrogedunin - 456.2143 1.4635 99.22 (455.2075, 2709.41)(456.2101, 1000.42)(515.2282, 59548.17)(516.2313, 18205.33)(517.2351, 3999.83)(518.2359, 606.51) FindByMolecularFeature C26 H32 O7 4 1021.5966@5.771 1021.5966@5.771 - 1021.5966 5.771 (1020.5893, 1858.96)(1021.5874, 828.78)(1022.5872, 1450.53)(1023.6095, 157.23) FindByMolecularFeature 4 1039.0283@1.839 1039.0283@1.839 - 1039.0283 1.839 (1038.021, 8745.17)(1039.0251, 2022.16)(1040.0247, 620.05) FindByMolecularFeature 4 1039.4222@1.1405 1039.4222@1.1405 - 1039.4222 1.1405 (1038.4131, 1522.64)(1039.416, 1148.47)(1040.4147, 782.1)(1084.42, 2126.1)(1085.4196, 1371.18) FindByMolecularFeature 4 1106.8167@5.67 1106.8167@5.67 - 1106.8167 5.67 (1105.8103, 2699.01)(1106.8135, 1095.64) FindByMolecularFeature 4 1115.8062@5.7095 1115.8062@5.7095 - 1115.8062 5.7095 (1114.802, 2091.59)(1115.7986, 964.53)(1160.7943, 1373.03) FindByMolecularFeature 4 1133.8042@5.672 1133.8042@5.672 - 1133.8042 5.672 (1132.7979, 8631.29)(1133.7957, 2041.48)(1134.7954, 742.33) FindByMolecularFeature 4 1189.5149@5.7732496 1189.5149@5.7732496 - 1189.5149 5.7732496 (1188.5076, 1364.39)(1189.5231, 870.26)(1190.5118, 1484.7)(1191.5289, 420.19)(1192.5162, 596.47) FindByMolecularFeature 4 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. [ C29 H48 O5, overall=39.85, db=39.85, Lipid ID=LMST01010336, METLIN ID=83937 ] 11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one. - 522.353 1.3364999 39.85 (521.3464, 2853.92)(522.3451, 1248.44) FindByMolecularFeature C29 H48 O5 4 LMST01010336 1202.2915@5.69275 1202.2915@5.69275 - 1202.2915 5.69275 (1201.287, 2295.25)(1202.2932, 650.34) FindByMolecularFeature 4 1211.1401@5.69425 1211.1401@5.69425 - 1211.1401 5.69425 (1246.1101, 3053.72)(1247.1086, 542.11)(1210.1267, 1135.39) FindByMolecularFeature 4 1269.7775@5.67325 1269.7775@5.67325 - 1269.7775 5.67325 (1268.7712, 7231.18)(1269.7742, 1957.19)(1314.7681, 1363.28) FindByMolecularFeature 4 1279.1249@5.6934996 1279.1249@5.6934996 - 1279.1249 5.6934996 (1314.0951, 2299.09)(1315.0975, 834.0)(1278.1149, 1046.85)(1324.1034, 726.29) FindByMolecularFeature 4 1310.7805@5.7055 1310.7805@5.7055 - 1310.7805 5.7055 (1309.7739, 867.5)(1310.7599, 1038.96)(1311.7434, 594.06) FindByMolecularFeature 4 1345.5367@2.316 1345.5367@2.316 - 1345.5367 2.316 (1344.5295, 911.9)(1345.5356, 1121.96)(1346.5297, 1263.4)(1347.5287, 1020.22) FindByMolecularFeature 4 1346.0394@2.3595 1346.0394@2.3595 - 1346.0394 2.3595 (1345.0321, 1094.35)(1346.0342, 1058.54)(1347.0323, 1098.07)(1348.0254, 597.71)(1391.0262, 436.07)(1392.032, 812.14)(1393.0352, 254.49) FindByMolecularFeature 4 1373.5392@2.34475 1373.5392@2.34475 - 1373.5392 2.34475 (1372.53, 1500.78)(1373.5365, 1351.86)(1374.5295, 1445.93) FindByMolecularFeature 4 1375.039@2.3530002 1375.039@2.3530002 - 1375.039 2.3530002 (1374.0316, 1275.02)(1375.0292, 1162.32)(1376.0266, 969.62)(1377.0262, 352.0) FindByMolecularFeature 4 1385.8018@2.27725 1385.8018@2.27725 - 1385.8018 2.27725 (1384.7944, 807.06)(1385.7838, 1022.69)(1386.7827, 978.65) FindByMolecularFeature 4 1386.2872@2.26025 1386.2872@2.26025 - 1386.2872 2.26025 (1421.2524, 693.78)(1385.2799, 1410.04)(1386.283, 1216.58)(1387.2745, 1134.36) FindByMolecularFeature 4 1392.4369@5.696 1392.4369@5.696 - 1392.4369 5.696 (1427.411, 2120.31)(1428.4125, 1096.61)(1391.4299, 998.04) FindByMolecularFeature 4 1397.5455@2.25675 1397.5455@2.25675 - 1397.5455 2.25675 (1396.539, 944.68)(1397.5392, 1120.32)(1398.5356, 1056.2)(1399.5302, 738.81)(1400.5354, 904.17) FindByMolecularFeature 4 1399.0442@2.20675 1399.0442@2.20675 - 1399.0442 2.20675 (1398.0369, 932.38)(1399.0421, 1081.06)(1400.0349, 1144.71) FindByMolecularFeature 4 13-Hydroxypergolide glucuronide 13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=59.19, db=59.19, CAS ID=, METLIN ID=1794 ] 13-Hydroxypergolide glucuronide - 552.2121 1.463 59.19 (551.2049, 7258.62)(552.2088, 2374.99)(553.2043, 3350.55) FindByMolecularFeature C25 H34 N2 O7 S 4 1400.0398@2.28725 1400.0398@2.28725 - 1400.0398 2.28725 (1399.0364, 1723.57)(1400.0333, 1548.42)(1401.023, 1355.44) FindByMolecularFeature 4 1400.0403@2.1690001 1400.0403@2.1690001 - 1400.0403 2.1690001 (1399.036, 1033.25)(1400.0293, 1015.08)(1401.0317, 949.2) FindByMolecularFeature 4 1415.7992@2.3552501 1415.7992@2.3552501 - 1415.7992 2.3552501 (1414.7797, 1540.31)(1415.7965, 1083.5)(1416.8206, 1062.31) FindByMolecularFeature 4 1416.7465@1.1140001 1416.7465@1.1140001 - 1416.7465 1.1140001 (1415.7393, 5022.5)(1416.743, 3827.13)(1417.7437, 2503.29)(1418.7449, 1234.97) FindByMolecularFeature 4 1426.2843@2.26475 1426.2843@2.26475 - 1426.2843 2.26475 (1425.2677, 1190.28)(1426.2653, 1167.37)(1427.2689, 874.59) FindByMolecularFeature 4 1446.7518@5.68725 1446.7518@5.68725 - 1446.7518 5.68725 (1445.7485, 1504.9)(1446.748, 931.07) FindByMolecularFeature 4 1461.8042@1.0695 1461.8042@1.0695 - 1461.8042 1.0695 (1460.7969, 5720.09)(1461.8014, 4669.27)(1462.8016, 2791.92)(1463.8024, 1100.43) FindByMolecularFeature 4 1501.4117@5.6920004 1501.4117@5.6920004 - 1501.4117 5.6920004 (1500.4004, 1963.92)(1501.4044, 882.62)(1546.3955, 995.56) FindByMolecularFeature 4 1551.4108@5.688 1551.4108@5.688 - 1551.4108 5.688 (1586.3856, 1865.29)(1550.4003, 730.23) FindByMolecularFeature 4 1574.0706@5.68875 1574.0706@5.68875 - 1574.0706 5.68875 (1609.0402, 1802.51)(1610.0315, 512.97)(1573.0563, 983.43) FindByMolecularFeature 4 1575.7211@5.6914997 1575.7211@5.6914997 - 1575.7211 5.6914997 (1574.7137, 1484.93)(1575.712, 993.3) FindByMolecularFeature 4 15-HETE-G 15-HETE-G [ C23 H38 O5, overall=68.24, db=68.24, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G - 394.2705 1.871 68.24 (393.2642, 2427.8)(394.2674, 888.47)(453.2847, 1749.53)(454.2878, 827.99) FindByMolecularFeature C23 H38 O5 4 LMGL01010030 161.8496@2.222 161.8496@2.222 - 161.8496 2.222 (160.8424, 4184.01)(161.8461, 776.05)(162.8393, 5676.73) FindByMolecularFeature 4 1681.6989@5.695 1681.6989@5.695 - 1681.6989 5.695 (1680.6917, 1206.96)(1681.7007, 1348.51)(1682.6919, 1042.84) FindByMolecularFeature 4 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate [ C24 H34 O4 S, overall=91.13, db=91.13, KEGG ID=C15180, METLIN ID=70670 ] 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate - 418.2168 0.96375 91.13 C15180 (417.2099, 6657.54)(418.2125, 1597.66)(419.21, 844.48) FindByMolecularFeature C24 H34 O4 S 4 17-phenoxy trinor PGF2? ethyl amide -1.3197501 17-phenoxy trinor PGF2? ethyl amide [ C25 H37 N O5, overall=38.76, db=38.76, METLIN ID=64707 ] 17-phenoxy trinor PGF2? ethyl amide -1.3197501 - 431.2666 1.3197501 38.76 (430.2619, 2858.52)(476.2626, 2445.66)(477.2804, 1141.13) FindByMolecularFeature C25 H37 N O5 4 1-Methyluric acid 1-Methyluric acid [ C6 H6 N4 O3, overall=74.51, db=74.51, CAS ID=708-79-2, KEGG ID=C16359, METLIN ID=2821, HMP ID=HMDB03099 ] 708-79-2 1-Methyluric acid - 182.0441 2.8457499 74.51 C16359 (181.0368, 8097.51)(182.0431, 324.36)(183.0377, 607.36) FindByMolecularFeature C6 H6 N4 O3 4 HMDB03099 2,3,6-Trichlorobiphenyl 2,3,6-Trichlorobiphenyl [ C12 H7 Cl3, overall=38.87, db=38.87, CAS ID=55702-45-9, KEGG ID=C14359, METLIN ID=69994 ] 55702-45-9 2,3,6-Trichlorobiphenyl - 255.9641 13.3995 38.87 C14359 (254.9569, 3291.7)(255.9585, 1649.05)(300.9636, 1548.9) FindByMolecularFeature C12 H7 Cl3 4 2,3-dinor Thromboxane B1 -1.235 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=98.08, db=98.08, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 -1.235 - 344.2195 1.235 98.08 (343.2122, 17167.07)(344.2153, 3487.39)(345.2176, 853.56) FindByMolecularFeature C18 H32 O6 4 205.9403@0.91674995 205.9403@0.91674995 - 205.9403 0.91674995 (204.933, 5602.59)(205.9328, 1169.3) FindByMolecularFeature 4 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol [ C23 H38 O2, overall=76.80, db=76.80, Lipid ID=LMST04060013, METLIN ID=84913 ] 24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol - 346.2861 1.3385 76.8 (345.2795, 3754.41)(346.2829, 1187.57)(405.2975, 1532.34) FindByMolecularFeature C23 H38 O2 4 LMST04060013 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol [ C23 H40 O5, overall=71.24, db=71.24, Lipid ID=LMST04060001, METLIN ID=84906 ] 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol - 442.2924 1.498 71.24 (441.2847, 3695.77)(442.2883, 666.56) FindByMolecularFeature C23 H40 O5 4 LMST04060001 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol [ C28 H48 O9, overall=73.85, db=73.85, Lipid ID=LMST01031079, METLIN ID=84029 ] 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol - 574.3356 1.69875 73.85 (573.3283, 5993.58)(574.3328, 1469.59)(575.3232, 764.65) FindByMolecularFeature C28 H48 O9 4 LMST01031079 260.9703@1.406 260.9703@1.406 - 260.9703 1.406 (259.9634, 5953.09)(260.9645, 1350.67)(261.9706, 11714.28)(262.9715, 2678.65)(263.9674, 3871.32)(264.9691, 949.91) FindByMolecularFeature 4 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine [ C13 H12 N4, overall=80.04, db=80.04, CAS ID=105650-23-5, KEGG ID=C16038, METLIN ID=71126 ] 105650-23-5 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine - 284.1262 1.43225 80.04 C16038 (283.1193, 3062.77)(284.1225, 582.22)(285.1273, 321.58) FindByMolecularFeature C13 H12 N4 4 2-Dehydro-3-deoxy-L-rhamnonate 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=45.27, db=45.27, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate - 162.0529 6.0555 45.27 C03979 (323.0969, 1332.78)(161.0462, 2443.52)(221.0656, 1192.02) FindByMolecularFeature C6 H10 O5 4 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=91.54, db=91.54, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone - 388.1157 2.108 91.54 (423.085, 7092.33)(424.0885, 1889.93)(425.0834, 2970.65)(426.0865, 713.62)(427.0904, 662.15)(387.1119, 3429.57)(388.1126, 1111.13)(389.108, 1302.3)(447.127, 598.04)(433.1139, 796.54) FindByMolecularFeature C20 H20 O8 4 LMPK12111611 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate [ C6 H11 O6 P S, overall=45.45, db=45.45, CAS ID=, KEGG ID=C15651, METLIN ID=63427 ] 2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate - 288.0093 0.8785 45.45 C15651 (287.002, 5531.31)(288.0054, 995.29) FindByMolecularFeature C6 H11 O6 P S 4 2-Hydroxymethylclavam 2-Hydroxymethylclavam [ C6 H9 N O3, overall=47.48, db=47.48, CAS ID=66036-39-3, KEGG ID=C17357, METLIN ID=71631 ] 66036-39-3 2-Hydroxymethylclavam - 143.0583 6.0594997 47.48 C17357 (142.0508, 1445.46)(202.0721, 3101.94)(188.0566, 8109.64)(321.0832, 1638.87) FindByMolecularFeature C6 H9 N O3 4 2-methyl-undecanoic acid 2-methyl-undecanoic acid [ C12 H24 O2, overall=46.62, db=46.62, Lipid ID=LMFA01020053, CAS ID=24323-25-9, KEGG ID=, METLIN ID=4335 ] 24323-25-9 2-methyl-undecanoic acid - 200.177 1.09875 46.62 (459.3661, 851.57)(199.1699, 3465.17) FindByMolecularFeature C12 H24 O2 4 LMFA01020053 2-Oxopropyl-CoM 2-Oxopropyl-CoM [ C5 H10 O4 S2, overall=43.14, db=43.14, KEGG ID=C11497, METLIN ID=69072 ] 2-Oxopropyl-CoM - 244.0047 1.40625 43.14 C11497 (242.9974, 37704.8)(243.999, 7720.25)(244.9995, 2295.02) FindByMolecularFeature C5 H10 O4 S2 4 3,3'-Dimethylbenzidine 3,3'-Dimethylbenzidine [ C14 H16 N2, overall=64.50, db=64.50, CAS ID=119-93-7, KEGG ID=C14443, METLIN ID=70065 ] 119-93-7 3,3'-Dimethylbenzidine - 258.1368 2.213 64.5 C14443 (257.1296, 6765.87)(258.1321, 2123.1) FindByMolecularFeature C14 H16 N2 4 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid [ C24 H38 O6, overall=67.62, db=67.62, METLIN ID=42845 ] 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid - 422.2661 1.6615 67.62 (457.2345, 928.4)(421.2591, 2258.2)(422.2631, 858.9)(467.2631, 798.0) FindByMolecularFeature C24 H38 O6 4 3?-Acetoxydeoxodihydrogedunin 3?-Acetoxydeoxodihydrogedunin [ C30 H40 O8, overall=34.49, db=34.49, CAS ID=, METLIN ID=43759 ] 3?-Acetoxydeoxodihydrogedunin - 528.2751 1.1405 34.49 (527.2678, 2465.84)(528.2719, 854.34)(529.2828, 835.2)(587.2896, 1617.35)(588.2904, 948.05) FindByMolecularFeature C30 H40 O8 4 321.9799@2.2832499 321.9799@2.2832499 - 321.9799 2.2832499 (320.9714, 2171.54)(321.9708, 1161.08) FindByMolecularFeature 4 384.1502@2.45175 384.1502@2.45175 - 384.1502 2.45175 (383.1427, 2672.3)(384.1467, 1524.58)(385.1405, 2152.44) FindByMolecularFeature 4 3-hydroxy-tetradecanedioic acid 3-hydroxy-tetradecanedioic acid [ C14 H26 O5, overall=72.33, db=72.33, Lipid ID=LMFA01170094, METLIN ID=74937, HMP ID=HMDB00394 ] 3-hydroxy-tetradecanedioic acid - 274.1779 1.392 72.33 (547.3545, 697.42)(273.1708, 3088.51)(274.1737, 750.68) FindByMolecularFeature C14 H26 O5 4 HMDB00394 LMFA01170094 3-methyl-adipic acid -1.3815 3-methyl-adipic acid [ C7 H12 O4, overall=83.75, db=83.75, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -1.3815 - 160.0736 1.3815 83.75 (365.1434, 586.02)(159.0663, 19481.24)(160.0696, 2180.39) FindByMolecularFeature C7 H12 O4 4 HMDB00555 LMFA01170095 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=87.22, db=87.22, CAS ID=64603-91-4, KEGG ID=C13693, METLIN ID=69640 ] 64603-91-4 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol - 140.0585 6.26725 87.22 C13693 (139.0512, 29272.25)(140.0544, 2429.14) FindByMolecularFeature C6 H8 N2 O2 4 401.1021@4.06275 401.1021@4.06275 - 401.1021 4.06275 (400.0948, 1831.43)(401.0893, 1144.4) FindByMolecularFeature 4 430.0365@1.103 430.0365@1.103 - 430.0365 1.103 (429.0292, 1117.06)(430.0331, 685.91)(431.0326, 3501.63)(432.0333, 1200.29) FindByMolecularFeature 4 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one [ C20 H29 Cl O2, overall=59.74, db=59.74, KEGG ID=C15358, METLIN ID=70830 ] 4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one - 336.1843 1.18525 59.74 C15358 (335.177, 7301.32)(336.185, 1995.74)(337.1826, 1741.42) FindByMolecularFeature C20 H29 Cl O2 4 4-Oxo-1-(3-pyridyl)-1-butanone -2.4285 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=86.89, db=86.89, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone -2.4285 - 163.0632 2.4285 86.89 C19567 (162.056, 16189.21)(163.0594, 1891.34) FindByMolecularFeature C9 H9 N O2 4 4-Phospho-N-pantothenoylcysteine 4-Phospho-N-pantothenoylcysteine [ C12 H23 N2 O9 P S, overall=44.52, db=44.52, METLIN ID=6014, HMP ID=HMDB01117 ] 4-Phospho-N-pantothenoylcysteine - 402.0848 1.19725 44.52 (401.0775, 6971.12)(402.0774, 2138.4) FindByMolecularFeature C12 H23 N2 O9 P S 4 HMDB01117 5,7,2',5'-Tetramethoxyflavanone 5,7,2',5'-Tetramethoxyflavanone [ C19 H20 O6, overall=84.35, db=84.35, Lipid ID=LMPK12140131, METLIN ID=52621 ] 5,7,2',5'-Tetramethoxyflavanone - 344.1259 2.37375 84.35 (343.1186, 7409.95)(344.122, 1584.2) FindByMolecularFeature C19 H20 O6 4 LMPK12140131 5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide 5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide [ C26 H45 N O6 S, overall=64.81, db=64.81, CAS ID=, METLIN ID=44688 ] 5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide - 499.2965 3.31 64.81 (498.2892, 3858.29)(499.2935, 1418.44) FindByMolecularFeature C26 H45 N O6 S 4 5?-Cholestane-3?,7?,12?,24,26,27-hexol 5?-Cholestane-3?,7?,12?,24,26,27-hexol [ C27 H48 O6, overall=61.30, db=61.30, METLIN ID=43054 ] 5?-Cholestane-3?,7?,12?,24,26,27-hexol - 514.35 1.38475 61.3 (513.3427, 1503.92)(514.3447, 986.61)(515.3558, 726.35) FindByMolecularFeature C27 H48 O6 4 531.2047@1.21425 531.2047@1.21425 - 531.2047 1.21425 (530.1974, 3321.48)(531.1998, 1954.8)(532.201, 897.42) FindByMolecularFeature 4 582.1791@1.11 582.1791@1.11 - 582.1791 1.11 (581.1718, 1202.24)(582.171, 817.85)(583.1596, 2339.36)(584.1619, 1121.03) FindByMolecularFeature 4 582.9484@1.4287499 582.9484@1.4287499 - 582.9484 1.4287499 (581.9406, 2172.09)(582.9453, 1404.97)(583.9425, 1356.56) FindByMolecularFeature 4 5a-Dihydrotestosterone sulfate -0.98774993 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=71.55, db=71.55, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -0.98774993 - 370.1808 0.98774993 71.55 (369.1735, 10658.92)(370.1762, 2463.82)(429.1944, 1635.3)(415.1803, 6046.99)(416.1829, 1497.98) FindByMolecularFeature C19 H30 O5 S 4 LMST05020023 5b-Pregnanediol 5b-Pregnanediol [ C21 H36, overall=82.82, db=82.82, CAS ID=26856-62-2, KEGG ID=C01523, METLIN ID=58336, HMP ID=HMDB05943 ] 26856-62-2 5b-Pregnanediol - 348.3026 1.34025 82.82 C01523 (347.2954, 5370.87)(348.2982, 1187.2) FindByMolecularFeature C21 H36 4 HMDB05943 5-Hydroxyindol-2-carboxylic acid 5-Hydroxyindol-2-carboxylic acid [ C9 H7 N O3, overall=79.30, db=79.30, CAS ID=21598-06-1, METLIN ID=44729 ] 21598-06-1 5-Hydroxyindol-2-carboxylic acid - 177.0427 2.20775 79.3 (212.0142, 713.01)(176.0354, 9853.31)(177.0374, 1448.87) FindByMolecularFeature C9 H7 N O3 4 5-Trifluoromethyl-2,4-disulfamoylaniline 5-Trifluoromethyl-2,4-disulfamoylaniline [ C7 H8 F3 N3 O4 S2, overall=42.91, db=42.91, CAS ID=654-62-6, METLIN ID=3181 ] 654-62-6 5-Trifluoromethyl-2,4-disulfamoylaniline - 364.9993 2.922 42.91 (363.991, 2045.13)(364.9928, 636.57)(365.9942, 565.64) FindByMolecularFeature C7 H8 F3 N3 O4 S2 4 614.2034@1.342 614.2034@1.342 - 614.2034 1.342 (613.1961, 1699.17)(614.2077, 1196.43)(615.2055, 865.42) FindByMolecularFeature 4 621.8531@5.75675 621.8531@5.75675 - 621.8531 5.75675 (620.8453, 5174.03)(621.8457, 902.4) FindByMolecularFeature 4 672.213@1.13775 672.213@1.13775 - 672.213 1.13775 (671.2057, 2692.87)(672.1987, 2116.83)(673.2006, 1364.3) FindByMolecularFeature 4 6-Methylmercaptopurine 6-Methylmercaptopurine [ C6 H6 N4 S, overall=69.55, db=69.55, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ] 50-66-8 6-Methylmercaptopurine - 212.0355 2.1215 69.55 C16614 (211.0282, 19463.11)(212.0309, 2211.51) FindByMolecularFeature C6 H6 N4 S 4 6-Thioguanosine monophosphate 6-Thioguanosine monophosphate [ C10 H14 N5 O7 P S, overall=49.44, db=49.44, CAS ID=15867-02-4, KEGG ID=C16619, METLIN ID=722 ] 15867-02-4 6-Thioguanosine monophosphate - 425.0385 2.78275 49.44 C16619 (424.0319, 3351.56)(425.0325, 1010.41) FindByMolecularFeature C10 H14 N5 O7 P S 4 6-Thiouric acid -2.2332501 6-Thiouric acid [ C5 H4 N4 O2 S, overall=90.16, db=90.16, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ] 2002-60-0 6-Thiouric acid -2.2332501 - 244.0256 2.2332501 90.16 C16613 (243.0185, 9207.99)(244.0233, 791.36)(245.0181, 635.93) FindByMolecularFeature C5 H4 N4 O2 S 4 7-Chloroethyltheophylline -2.9164999 7-Chloroethyltheophylline [ C9 H11 Cl N4 O2, overall=82.91, db=82.91, CAS ID=5878-61-5, METLIN ID=44523 ] 5878-61-5 7-Chloroethyltheophylline -2.9164999 - 288.0612 2.9164999 82.91 (287.054, 4678.15)(288.0577, 898.84)(289.052, 1846.64) FindByMolecularFeature C9 H11 Cl N4 O2 4 868.863@5.7067504 868.863@5.7067504 - 868.863 5.7067504 (867.8557, 2270.45)(868.8382, 2148.88) FindByMolecularFeature 4 8Z-undecenoic acid 8Z-undecenoic acid [ C11 H20 O2, overall=46.56, db=46.56, METLIN ID=34886 ] 8Z-undecenoic acid - 184.1456 1.2455001 46.56 (427.3032, 1546.82)(183.1386, 2221.31)(243.1596, 924.42)(229.1425, 1311.03) FindByMolecularFeature C11 H20 O2 4 9,10-Epoxy-18-hydroxystearate 9,10-Epoxy-18-hydroxystearate [ C18 H34 O4, overall=82.36, db=82.36, KEGG ID=C19620, METLIN ID=73267 ] 9,10-Epoxy-18-hydroxystearate - 314.2447 1.11625 82.36 C19620 (313.2374, 4535.81)(314.2414, 879.3) FindByMolecularFeature C18 H34 O4 4 90.9769@2.36225 90.9769@2.36225 - 90.9769 2.36225 (180.9455, 1414.56)(125.9463, 4365.09)(126.9486, 682.4)(127.9435, 2096.83)(89.9697, 6092.29)(90.9688, 647.28) FindByMolecularFeature 4 912.1449@1.0207499 912.1449@1.0207499 - 912.1449 1.0207499 (911.1376, 1884.19)(912.1347, 1697.9)(913.1331, 4203.78)(914.1339, 2636.37)(915.1271, 2599.76) FindByMolecularFeature 4 914.1421@1.02125 914.1421@1.02125 - 914.1421 1.02125 (913.1348, 2691.57)(914.134, 2318.4)(915.1313, 1953.71) FindByMolecularFeature 4 953.6111@5.7737494 953.6111@5.7737494 - 953.6111 5.7737494 (952.6039, 2208.9)(953.6009, 1023.59)(954.6044, 1958.31) FindByMolecularFeature 4 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione [ C21 H29 F O6, overall=71.31, db=71.31, CAS ID=337-02-0, KEGG ID=C14638, METLIN ID=70225 ] 337-02-0 9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione - 396.1967 0.87475 71.31 C14638 (395.1894, 7059.21)(396.192, 1963.18) FindByMolecularFeature C21 H29 F O6 4 Aknadicine Aknadicine [ C19 H23 N O5, overall=71.94, db=71.94, CAS ID=24148-89-8, KEGG ID=C09325, METLIN ID=67603 ] 24148-89-8 Aknadicine - 345.1574 1.342 71.94 C09325 (344.1501, 4883.25)(345.1505, 1252.13) FindByMolecularFeature C19 H23 N O5 4 Arabinosylhypoxanthine -1.1125001 Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=47.42, db=47.42, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine -1.1125001 - 314.0859 1.1125001 47.42 (627.1592, 1384.88)(628.1634, 1018.43)(313.0792, 2611.2) FindByMolecularFeature C10 H12 N4 O5 4 HMDB03040 Arene oxide Arene oxide [ C6 H6 O, overall=47.62, db=47.62, KEGG ID=C01782, METLIN ID=65651 ] Arene oxide - 94.0417 1.18625 47.62 C01782 (93.0346, 3625.08)(153.0561, 2057.48) FindByMolecularFeature C6 H6 O 4 Arg Glu Gly Arg Glu Gly [ C13 H24 N6 O6, overall=58.10, db=58.10, METLIN ID=20363 ] Arg Glu Gly - 360.1778 2.1635 58.1 (359.169, 2978.06)(360.1735, 924.51) FindByMolecularFeature C13 H24 N6 O6 4 Arg Met Lys Arg Met Lys [ C17 H35 N7 O4 S, overall=63.15, db=63.15, METLIN ID=23185 ] Arg Met Lys - 493.2646 1.8365 63.15 (492.2594, 4713.01)(493.2633, 1419.67) FindByMolecularFeature C17 H35 N7 O4 S 4 Asp Thr Phe Asp Thr Phe [ C17 H23 N3 O7, overall=79.77, db=79.77, METLIN ID=20177 ] Asp Thr Phe - 381.1531 2.0005 79.77 (380.1456, 10683.14)(381.1494, 2499.69) FindByMolecularFeature C17 H23 N3 O7 4 Avermectin B1b aglycone Avermectin B1b aglycone [ C33 H46 O8, overall=91.41, db=91.41, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ] Avermectin B1b aglycone - 616.323 5.945 91.41 C11963 (615.3157, 5716.76)(616.3186, 2334.76)(617.3216, 604.85) FindByMolecularFeature C33 H46 O8 4 Baptifoline -2.939 Baptifoline [ C15 H20 N2 O2, overall=68.16, db=68.16, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -2.939 - 260.1521 2.939 68.16 C10755 (259.1448, 5528.56)(260.1439, 1202.91)(305.1503, 1431.97) FindByMolecularFeature C15 H20 N2 O2 4 BAY-60-7550 -1.42225 BAY-60-7550 [ C27 H32 N4 O4, overall=68.36, db=68.36, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 -1.42225 - 476.2406 1.42225 68.36 (511.21, 1163.04)(475.2341, 3821.78)(476.2392, 1507.38) FindByMolecularFeature C27 H32 N4 O4 4 Benzylsuccinate Benzylsuccinate [ C11 H12 O4, overall=82.43, db=82.43, KEGG ID=C09816, METLIN ID=67953 ] Benzylsuccinate - 208.0731 1.1899999 82.43 C09816 (207.0659, 9830.59)(208.0681, 1364.45) FindByMolecularFeature C11 H12 O4 4 Bestatin -2.7367501 Bestatin [ C16 H24 N2 O4, overall=67.65, db=67.65, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin -2.7367501 - 308.1733 2.7367501 67.65 C00732 (307.166, 4183.32)(308.1685, 992.72)(309.1678, 680.82) FindByMolecularFeature C16 H24 N2 O4 4 b-Glucose -2.9282498 b-Glucose [ C6 H12 O6, overall=82.92, db=82.92, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ] 492-61-5 b-Glucose -2.9282498 - 180.0635 2.9282498 82.92 C00221 (359.1212, 1338.68)(215.0329, 9705.58)(216.0344, 1170.21)(217.0304, 4177.53)(179.0564, 2066.81) FindByMolecularFeature C6 H12 O6 4 HMDB00516 bis(7)-Tacrine bis(7)-Tacrine [ C33 H40 N4, overall=78.27, db=78.27, CAS ID=224445-12-9, METLIN ID=64641 ] 224445-12-9 bis(7)-Tacrine - 492.3256 0.838 78.27 (491.3183, 3468.11)(492.3217, 1231.62) FindByMolecularFeature C33 H40 N4 4 Bruceantin Bruceantin [ C28 H36 O11, overall=58.82, db=58.82, CAS ID=41451-75-6, KEGG ID=C08749, METLIN ID=67168 ] 41451-75-6 Bruceantin - 594.2332 1.07725 58.82 C08749 (593.2271, 3471.83)(594.2278, 1330.78)(595.2268, 1077.48) FindByMolecularFeature C28 H36 O11 4 C10 H N3 S [ C10 H N3 S, overall=23.79, db=0.00, mfg=47.57 ] C10 H N3 S - 194.9863 2.134 23.79 (193.9795, 4352.57)(194.9777, 1276.05)(253.9982, 648.68)(424.9475, 1025.44) FindByMolecularFeature C10 H N3 S 4 C10 H16 Cl3 N3 [ C10 H16 Cl3 N3, overall=23.81, db=0.00, mfg=47.62 ] C10 H16 Cl3 N3 - 283.0401 2.8504999 23.81 (318.0089, 1768.48)(282.0342, 2074.53)(328.0392, 744.14) FindByMolecularFeature C10 H16 Cl3 N3 4 C10 H3 N4 O6 S [ C10 H3 N4 O6 S, overall=45.70, db=0.00, mfg=91.39 ] C10 H3 N4 O6 S - 306.977 1.7032499 45.7 (305.9684, 1280.52)(365.991, 4267.75)(366.9923, 1296.8)(351.9753, 12674.7)(352.9763, 2393.16)(353.9762, 943.85) FindByMolecularFeature C10 H3 N4 O6 S 4 C11 H13 Cl2 N5 O2 S4 [ C11 H13 Cl2 N5 O2 S4, overall=23.80, db=0.00, mfg=47.61 ] C11 H13 Cl2 N5 O2 S4 - 444.9323 1.42775 23.8 (443.9257, 956.93)(489.9308, 3623.08)(490.9385, 2111.29)(491.9277, 3191.47) FindByMolecularFeature C11 H13 Cl2 N5 O2 S4 4 C11 H15 N5 O4 S [ C11 H15 N5 O4 S, overall=23.79, db=0.00, mfg=47.57 ] C11 H15 N5 O4 S - 313.0841 2.103 23.79 (312.0768, 3183.28)(313.073, 1364.09)(314.0721, 1457.39)(358.0828, 639.96) FindByMolecularFeature C11 H15 N5 O4 S 4 C11 H7 Cl N8 O7 [ C11 H7 Cl N8 O7, overall=45.40, db=0.00, mfg=90.81 ] C11 H7 Cl N8 O7 - 398.0121 1.428 45.4 (432.9807, 8001.29)(397.0038, 3732.12)(398.0077, 768.16)(399.0017, 1004.49)(443.0102, 4191.97)(444.0124, 791.22)(445.0072, 1378.76) FindByMolecularFeature C11 H7 Cl N8 O7 4 C12 H2 N O5 S [ C12 H2 N O5 S, overall=32.69, db=0.00, mfg=65.37 ] C12 H2 N O5 S - 271.9653 3.795 32.69 (270.958, 6058.52)(271.957, 960.1) FindByMolecularFeature C12 H2 N O5 S 4 C12 H3 O12 [ C12 H3 O12, overall=33.85, db=0.00, mfg=67.70 ] C12 H3 O12 - 338.9655 1.40275 33.85 (337.9562, 2929.58)(338.9531, 553.46)(397.9807, 1392.57)(383.9653, 4078.26)(384.9671, 1348.67) FindByMolecularFeature C12 H3 O12 4 C12 H4 N O2 [ C12 H4 N O2, overall=42.77, db=0.00, mfg=85.54 ] C12 H4 N O2 - 194.0248 1.5622499 42.77 (193.0175, 6545.23)(194.0204, 800.73)(253.0387, 3606.21) FindByMolecularFeature C12 H4 N O2 4 C13 H O5 S2 -1.0582501 [ C13 H O5 S2, overall=32.37, db=0.00, mfg=64.74 ] C13 H O5 S2 -1.0582501 - 300.9264 1.0582501 32.37 (299.9191, 5464.86)(300.9215, 1031.85) FindByMolecularFeature C13 H O5 S2 4 C13 H20 N7 O [ C13 H20 N7 O, overall=42.35, db=0.00, mfg=84.69 ] C13 H20 N7 O - 290.1731 1.7197499 42.35 (289.1656, 6904.31)(290.1688, 1328.81)(349.1877, 862.32) FindByMolecularFeature C13 H20 N7 O 4 C13 H20 N7 O -2.1187499 [ C13 H20 N7 O, overall=31.87, db=0.00, mfg=63.74 ] C13 H20 N7 O -2.1187499 - 290.1728 2.1187499 31.87 (289.1655, 2905.46)(290.1683, 938.22)(615.3072, 1887.02)(616.3115, 936.73) FindByMolecularFeature C13 H20 N7 O 4 C13 H29 Cl N O3 [ C13 H29 Cl N O3, overall=23.81, db=0.00, mfg=47.61 ] C13 H29 Cl N O3 - 282.1782 1.2025 23.81 (281.1753, 1978.1)(341.1975, 1272.21)(327.1764, 2736.48) FindByMolecularFeature C13 H29 Cl N O3 4 C14 H N2 S2 [ C14 H N2 S2, overall=32.08, db=0.00, mfg=64.16 ] C14 H N2 S2 - 260.9577 1.19175 32.08 (259.9498, 6372.92)(260.9531, 1105.32) FindByMolecularFeature C14 H N2 S2 4 C14 H2 N O S3 [ C14 H2 N O S3, overall=42.59, db=0.00, mfg=85.18 ] C14 H2 N O S3 - 295.9294 0.98025 42.59 (294.9221, 19813.42)(295.9236, 4095.22)(296.9211, 1962.18) FindByMolecularFeature C14 H2 N O S3 4 C14 H20 N2 O6 [ C14 H20 N2 O6, overall=42.04, db=0.00, mfg=84.07 ] C14 H20 N2 O6 - 312.1325 2.6365 42.04 (347.1018, 2247.64)(311.1248, 7140.51)(312.1287, 1286.53) FindByMolecularFeature C14 H20 N2 O6 4 C14 H22 N7 O7 [ C14 H22 N7 O7, overall=47.23, db=0.00, mfg=94.45 ] C14 H22 N7 O7 - 400.1575 5.68425 47.23 (399.1501, 4732.24)(400.1541, 1052.89)(445.1557, 30297.29)(446.159, 6791.77)(447.1612, 2198.71) FindByMolecularFeature C14 H22 N7 O7 4 C14 H31 Cl N3 O6 S2 [ C14 H31 Cl N3 O6 S2, overall=46.64, db=0.00, mfg=93.27 ] C14 H31 Cl N3 O6 S2 - 436.1343 5.41825 46.64 (435.1267, 10228.75)(436.1305, 2311.95)(437.1245, 4650.47)(438.1307, 989.98) FindByMolecularFeature C14 H31 Cl N3 O6 S2 4 C14 H7 Cl N8 S [ C14 H7 Cl N8 S, overall=38.11, db=0.00, mfg=76.23 ] C14 H7 Cl N8 S - 354.0206 1.14125 38.11 (353.0134, 4032.23)(354.0147, 1341.37)(355.012, 1882.14) FindByMolecularFeature C14 H7 Cl N8 S 4 C15 H20 N2 O3 [ C15 H20 N2 O3, overall=42.33, db=0.00, mfg=84.66 ] C15 H20 N2 O3 - 276.1476 2.2455 42.33 (311.1137, 1772.73)(275.1403, 4691.63)(276.1435, 926.18)(335.161, 2508.86)(321.1455, 2262.63) FindByMolecularFeature C15 H20 N2 O3 4 C15 H23 Cl3 N5 O3 S5 [ C15 H23 Cl3 N5 O3 S5, overall=23.81, db=0.00, mfg=47.62 ] C15 H23 Cl3 N5 O3 S5 - 585.9514 1.42575 23.81 (584.9444, 1540.67)(585.9448, 975.24)(586.9437, 1252.44)(630.9452, 1121.39) FindByMolecularFeature C15 H23 Cl3 N5 O3 S5 4 C15 H40 Cl2 N10 O S4 [ C15 H40 Cl2 N10 O S4, overall=21.38, db=0.00, mfg=42.76 ] C15 H40 Cl2 N10 O S4 - 574.1682 1.03475 21.38 (573.1609, 3866.29)(574.1485, 1335.73)(575.1475, 3277.25)(576.1518, 913.31) FindByMolecularFeature C15 H40 Cl2 N10 O S4 4 C15 H6 Cl2 N2 O4 S [ C15 H6 Cl2 N2 O4 S, overall=36.90, db=0.00, mfg=73.79 ] C15 H6 Cl2 N2 O4 S - 379.9421 1.1934999 36.9 (378.9347, 4754.7)(379.9355, 1389.28)(380.9337, 3328.7) FindByMolecularFeature C15 H6 Cl2 N2 O4 S 4 C16 H N O7 S [ C16 H N O7 S, overall=41.36, db=0.00, mfg=82.73 ] C16 H N O7 S - 350.9473 0.97874993 41.36 (349.9405, 7443.78)(350.9415, 2056.58)(351.9402, 925.17) FindByMolecularFeature C16 H N O7 S 4 C16 H4 N O4 S [ C16 H4 N O4 S, overall=33.08, db=0.00, mfg=66.16 ] C16 H4 N O4 S - 305.9858 2.9185 33.08 (304.9785, 3835.21)(305.9809, 1034.74) FindByMolecularFeature C16 H4 N O4 S 4 C17 H2 N2 O15 S2 [ C17 H2 N2 O15 S2, overall=31.01, db=0.00, mfg=62.02 ] C17 H2 N2 O15 S2 - 537.8913 5.767 31.01 (536.8831, 5593.88)(537.8865, 1150.44) FindByMolecularFeature C17 H2 N2 O15 S2 4 C17 H24 N2 O3 [ C17 H24 N2 O3, overall=42.60, db=0.00, mfg=85.19 ] C17 H24 N2 O3 - 304.1784 1.4405 42.6 (339.1486, 2385.88)(303.1709, 9732.06)(304.174, 1877.32)(349.1771, 2172.56) FindByMolecularFeature C17 H24 N2 O3 4 C17 H5 N O3 S3 -2.82325 [ C17 H5 N O3 S3, overall=35.75, db=0.00, mfg=71.51 ] C17 H5 N O3 S3 -2.82325 - 366.9419 2.82325 35.75 (365.9346, 2709.7)(366.9385, 979.6)(367.9365, 616.35) FindByMolecularFeature C17 H5 N O3 S3 4 C17 H7 Cl2 N5 O3 S5 [ C17 H7 Cl2 N5 O3 S5, overall=43.58, db=0.00, mfg=87.16 ] C17 H7 Cl2 N5 O3 S5 - 558.853 1.42825 43.58 (557.8457, 6196.61)(558.8481, 1066.21)(559.8427, 4619.58)(560.8479, 907.64)(561.8409, 2211.95) FindByMolecularFeature C17 H7 Cl2 N5 O3 S5 4 C18 H2 O13 S5 [ C18 H2 O13 S5, overall=35.16, db=0.00, mfg=70.32 ] C18 H2 O13 S5 - 585.8128 5.77225 35.16 (584.8056, 4208.21)(585.8102, 955.44)(586.8059, 1065.38) FindByMolecularFeature C18 H2 O13 S5 4 C18 H20 N7 [ C18 H20 N7, overall=37.98, db=0.00, mfg=75.96 ] C18 H20 N7 - 334.178 1.1815 37.98 (333.1701, 4772.95)(334.174, 1374.64)(393.1892, 1002.79) FindByMolecularFeature C18 H20 N7 4 C18 H24 N14 O4 [ C18 H24 N14 O4, overall=40.79, db=0.00, mfg=81.58 ] C18 H24 N14 O4 - 500.2089 6.0565004 40.79 (499.2023, 7010.66)(500.2056, 1775.01)(559.2188, 2291.45) FindByMolecularFeature C18 H24 N14 O4 4 C18 H36 N13 S [ C18 H36 N13 S, overall=48.31, db=0.00, mfg=96.62 ] C18 H36 N13 S - 466.2927 1.49825 48.31 (501.2619, 8471.52)(502.2644, 2286.47)(503.2602, 3527.73)(504.265, 841.88)(465.2853, 34387.05)(466.2886, 9682.39)(467.2956, 2503.58)(468.2973, 480.14)(525.3062, 800.21) FindByMolecularFeature C18 H36 N13 S 4 C19 H13 Cl3 N S [ C19 H13 Cl3 N S, overall=23.81, db=0.00, mfg=47.62 ] C19 H13 Cl3 N S - 391.9849 2.23475 23.81 (426.9528, 732.8)(390.9765, 2897.0)(436.9769, 817.31) FindByMolecularFeature C19 H13 Cl3 N S 4 C19 H15 Cl N5 O S2 [ C19 H15 Cl N5 O S2, overall=35.31, db=0.00, mfg=70.63 ] C19 H15 Cl N5 O S2 - 428.0416 1.10975 35.31 (427.0344, 2199.28)(428.0338, 843.93)(429.0315, 1252.13) FindByMolecularFeature C19 H15 Cl N5 O S2 4 C19 H3 Cl N3 O [ C19 H3 Cl N3 O, overall=32.80, db=0.00, mfg=65.61 ] C19 H3 Cl N3 O - 323.9961 2.91375 32.8 (322.9895, 2180.75)(323.9882, 835.33)(324.9884, 720.63)(368.9943, 1119.74) FindByMolecularFeature C19 H3 Cl N3 O 4 C19 H3 N5 O6 [ C19 H3 N5 O6, overall=36.68, db=0.00, mfg=73.36 ] C19 H3 N5 O6 - 397.0084 1.71175 36.68 (396.0014, 5746.54)(397.0025, 1676.4) FindByMolecularFeature C19 H3 N5 O6 4 C21 H12 N8 O6 [ C21 H12 N8 O6, overall=38.60, db=0.00, mfg=77.20 ] C21 H12 N8 O6 - 472.0881 2.8249998 38.6 (507.0575, 1759.54)(471.081, 4554.65)(472.0812, 1257.97) FindByMolecularFeature C21 H12 N8 O6 4 C21 H28 N4 O2 S [ C21 H28 N4 O2 S, overall=48.63, db=0.00, mfg=97.26 ] C21 H28 N4 O2 S - 400.1934 1.09975 48.63 (399.1828, 4298.2)(400.1877, 1357.76)(459.2074, 7054.9)(460.2108, 1766.7)(461.2068, 665.09)(445.1904, 3661.97)(446.1926, 1504.5) FindByMolecularFeature C21 H28 N4 O2 S 4 C21 H9 N3 O S2 [ C21 H9 N3 O S2, overall=44.71, db=0.00, mfg=89.41 ] C21 H9 N3 O S2 - 383.0178 1.5795001 44.71 (382.0109, 6438.13)(383.0131, 1647.74)(384.0145, 941.97) FindByMolecularFeature C21 H9 N3 O S2 4 C22 H10 [ C22 H10, overall=38.06, db=0.00, mfg=76.13 ] C22 H10 - 274.0802 0.73625 38.06 (593.1581, 675.61)(273.0728, 6209.17)(274.0653, 1438.55) FindByMolecularFeature C22 H10 4 C22 H6 N6 [ C22 H6 N6, overall=31.41, db=0.00, mfg=62.83 ] C22 H6 N6 - 354.0643 1.1065 31.41 (767.1448, 2464.44)(768.1482, 1532.44)(353.0548, 2029.06) FindByMolecularFeature C22 H6 N6 4 C22 H6 O27 [ C22 H6 O27, overall=24.09, db=0.00, mfg=48.19 ] C22 H6 O27 - 701.9132 1.14125 24.09 (700.9059, 8186.9)(701.9087, 819.51) FindByMolecularFeature C22 H6 O27 4 C23 H14 N2 O8 [ C23 H14 N2 O8, overall=40.31, db=0.00, mfg=80.62 ] C23 H14 N2 O8 - 446.0752 0.686 40.31 (445.0679, 3732.55)(446.0717, 852.85) FindByMolecularFeature C23 H14 N2 O8 4 C23 H24 Cl3 N8 O8 S [ C23 H24 Cl3 N8 O8 S, overall=45.70, db=0.00, mfg=91.39 ] C23 H24 Cl3 N8 O8 S - 677.0505 1.4684999 45.7 (676.0433, 4761.69)(677.0466, 1595.84)(678.04, 4720.74)(679.0434, 1610.34)(680.0384, 2124.48) FindByMolecularFeature C23 H24 Cl3 N8 O8 S 4 C24 H2 N3 O15 S [ C24 H2 N3 O15 S, overall=33.33, db=0.00, mfg=66.66 ] C24 H2 N3 O15 S - 603.9207 5.6605 33.33 (602.9131, 3306.53)(603.9174, 750.31) FindByMolecularFeature C24 H2 N3 O15 S 4 C24 H34 N7 O2 [ C24 H34 N7 O2, overall=40.84, db=0.00, mfg=81.67 ] C24 H34 N7 O2 - 452.2761 1.4732499 40.84 (487.2432, 1350.01)(451.2694, 6554.71)(452.273, 1846.02) FindByMolecularFeature C24 H34 N7 O2 4 C24 O [ C24 O, overall=39.78, db=0.00, mfg=79.56 ] C24 O - 303.9945 2.8345003 39.78 (302.9874, 5775.36)(303.9874, 1491.81)(304.9815, 1269.4)(363.0069, 796.82)(348.9925, 3621.12)(349.9947, 906.62) FindByMolecularFeature C24 O 4 C26 H16 Cl2 N2 O S [ C26 H16 Cl2 N2 O S, overall=36.65, db=0.00, mfg=73.29 ] C26 H16 Cl2 N2 O S - 474.0314 1.42625 36.65 (509.0017, 5284.81)(510.0153, 1592.4)(511.0026, 5199.37)(512.0135, 2101.12)(513.0043, 2624.03)(473.02, 1374.31) FindByMolecularFeature C26 H16 Cl2 N2 O S 4 C26 H40 O8 [ C26 H40 O8, overall=49.76, db=0.00, mfg=99.52 ] C26 H40 O8 - 480.2719 2.5367498 49.76 (959.5368, 10774.01)(960.5398, 5770.82)(961.544, 1877.74)(515.2413, 34032.16)(516.2447, 9635.68)(517.2396, 12163.61)(518.2422, 2878.41)(519.2442, 598.83)(479.2647, 128237.04)(480.2681, 35459.11)(481.271, 6855.09)(482.2729, 955.97) FindByMolecularFeature C26 H40 O8 4 C26 H40 O8 -3.259 [ C26 H40 O8, overall=49.89, db=0.00, mfg=99.77 ] C26 H40 O8 -3.259 - 480.2725 3.259 49.89 (959.5372, 26792.31)(960.541, 15214.99)(961.5434, 5178.09)(962.546, 1247.97)(515.2413, 83632.7)(516.2446, 23395.82)(517.2397, 28283.47)(518.2423, 8368.33)(519.2436, 1039.51)(479.2654, 335792.22)(480.2683, 95702.64)(481.2708, 18914.06)(482.2736, 1630.84) FindByMolecularFeature C26 H40 O8 4 C27 H19 N18 O2 [ C27 H19 N18 O2, overall=36.23, db=0.00, mfg=72.45 ] C27 H19 N18 O2 - 627.1923 1.07775 36.23 (626.1855, 4972.31)(627.1891, 2042.07) FindByMolecularFeature C27 H19 N18 O2 4 C27 H30 N2 [ C27 H30 N2, overall=39.66, db=0.00, mfg=79.32 ] C27 H30 N2 - 382.2397 0.84425 39.66 (381.2325, 3268.28)(382.2356, 986.22) FindByMolecularFeature C27 H30 N2 4 C27 H38 N4 O7 [ C27 H38 N4 O7, overall=43.82, db=0.00, mfg=87.65 ] C27 H38 N4 O7 - 530.2735 1.8065001 43.82 (565.2394, 727.62)(529.2659, 4792.03)(530.2714, 1611.26)(531.273, 612.21) FindByMolecularFeature C27 H38 N4 O7 4 C28 H26 N7 O2 [ C28 H26 N7 O2, overall=39.00, db=0.00, mfg=77.99 ] C28 H26 N7 O2 - 492.2148 1.0065 39 (527.1837, 2293.46)(491.2075, 13566.33)(492.2105, 3646.2) FindByMolecularFeature C28 H26 N7 O2 4 C28 H27 N8 O4 [ C28 H27 N8 O4, overall=38.30, db=0.00, mfg=76.61 ] C28 H27 N8 O4 - 539.2167 0.901 38.3 (538.2081, 3411.93)(539.2118, 1238.68) FindByMolecularFeature C28 H27 N8 O4 4 C28 H32 N21 O2 [ C28 H32 N21 O2, overall=37.08, db=0.00, mfg=74.15 ] C28 H32 N21 O2 - 694.305 2.7884998 37.08 (693.2973, 3011.5)(694.3018, 1098.65) FindByMolecularFeature C28 H32 N21 O2 4 C28 H44 N3 O [ C28 H44 N3 O, overall=38.64, db=0.00, mfg=77.28 ] C28 H44 N3 O - 438.3487 1.03525 38.64 (437.3414, 4289.25)(438.3464, 1397.75) FindByMolecularFeature C28 H44 N3 O 4 C29 H22 Cl N4 O29 S [ C29 H22 Cl N4 O29 S, overall=41.51, db=0.00, mfg=83.03 ] C29 H22 Cl N4 O29 S - 956.9786 2.28225 41.51 (955.9714, 11006.2)(956.9749, 2577.03)(957.9699, 3280.59)(958.9717, 909.16) FindByMolecularFeature C29 H22 Cl N4 O29 S 4 C3 H14 N5 O3 [ C3 H14 N5 O3, overall=29.68, db=0.00, mfg=59.36 ] C3 H14 N5 O3 - 168.1088 1.20125 29.68 (167.1011, 1525.33)(227.1225, 4339.72)(228.1274, 763.63)(213.1105, 866.38) FindByMolecularFeature C3 H14 N5 O3 4 C3 H8 N O S2 [ C3 H8 N O S2, overall=22.11, db=0.00, mfg=44.21 ] C3 H8 N O S2 - 138.0038 1.00425 22.11 (136.9967, 3337.15)(183.0012, 2321.91) FindByMolecularFeature C3 H8 N O S2 4 C30 H46 N21 O4 [ C30 H46 N21 O4, overall=32.86, db=0.00, mfg=65.73 ] C30 H46 N21 O4 - 764.405 5.71 32.86 (763.3953, 2461.09)(764.4013, 1117.64) FindByMolecularFeature C30 H46 N21 O4 4 C30 H61 Cl3 N16 O12 [ C30 H61 Cl3 N16 O12, overall=38.85, db=0.00, mfg=77.69 ] C30 H61 Cl3 N16 O12 - 942.3715 1.11475 38.85 (941.3642, 2053.21)(942.3644, 1049.81)(943.3659, 2412.29)(944.3684, 699.52)(945.3605, 1247.45) FindByMolecularFeature C30 H61 Cl3 N16 O12 4 C31 H20 N2 O10 S [ C31 H20 N2 O10 S, overall=47.32, db=0.00, mfg=94.64 ] C31 H20 N2 O10 S - 612.0845 1.3355 47.32 (611.0773, 9545.91)(612.0805, 2908.7)(613.0797, 1237.43) FindByMolecularFeature C31 H20 N2 O10 S 4 C31 H37 N2 S [ C31 H37 N2 S, overall=18.82, db=0.00, mfg=37.65 ] C31 H37 N2 S - 469.2678 1.481 18.82 (468.2605, 3457.41)(469.2716, 1808.35) FindByMolecularFeature C31 H37 N2 S 4 C32 H21 N14 O [ C32 H21 N14 O, overall=35.24, db=0.00, mfg=70.48 ] C32 H21 N14 O - 617.2023 1.6855 35.24 (616.195, 3069.01)(617.1993, 1365.25) FindByMolecularFeature C32 H21 N14 O 4 C33 H21 N3 O3 [ C33 H21 N3 O3, overall=38.13, db=0.00, mfg=76.26 ] C33 H21 N3 O3 - 507.1597 1.49425 38.13 (506.1518, 3232.71)(507.1542, 1076.36) FindByMolecularFeature C33 H21 N3 O3 4 C33 H30 N17 O [ C33 H30 N17 O, overall=31.37, db=0.00, mfg=62.73 ] C33 H30 N17 O - 680.2797 5.9955 31.37 (679.2727, 2757.92)(680.2791, 1364.08) FindByMolecularFeature C33 H30 N17 O 4 C35 H26 Cl N2 [ C35 H26 Cl N2, overall=33.37, db=0.00, mfg=66.74 ] C35 H26 Cl N2 - 509.1766 1.24275 33.37 (508.1693, 3293.09)(509.1711, 1747.41)(510.1729, 1689.81) FindByMolecularFeature C35 H26 Cl N2 4 C35 H35 N2 O4 [ C35 H35 N2 O4, overall=37.10, db=0.00, mfg=74.21 ] C35 H35 N2 O4 - 547.2598 1.5997499 37.1 (546.2525, 3702.18)(547.2571, 1320.47) FindByMolecularFeature C35 H35 N2 O4 4 C36 H39 Cl2 N4 O S3 [ C36 H39 Cl2 N4 O S3, overall=38.93, db=0.00, mfg=77.86 ] C36 H39 Cl2 N4 O S3 - 709.1634 2.4242501 38.93 (708.1577, 4349.16)(709.1606, 2073.08)(710.1614, 3860.78)(711.1661, 1856.83)(712.1658, 1394.18) FindByMolecularFeature C36 H39 Cl2 N4 O S3 4 C38 H27 N O10 [ C38 H27 N O10, overall=46.86, db=0.00, mfg=93.73 ] C38 H27 N O10 - 657.1638 1.462 46.86 (656.1563, 7901.18)(657.1584, 3220.1)(658.1619, 1208.99)(716.1814, 1331.11)(717.1802, 905.84)(702.162, 2262.05)(703.165, 1260.73) FindByMolecularFeature C38 H27 N O10 4 C38 H43 N4 O S3 [ C38 H43 N4 O S3, overall=40.35, db=0.00, mfg=80.71 ] C38 H43 N4 O S3 - 667.2604 0.837 40.35 (666.2524, 3841.65)(667.2547, 1935.15)(668.254, 1414.04) FindByMolecularFeature C38 H43 N4 O S3 4 C39 H66 O10 [ C39 H66 O10, overall=48.95, db=0.00, mfg=97.91 ] C39 H66 O10 - 694.4649 1.6752499 48.95 (693.4577, 12512.96)(694.4612, 5220.59)(695.4639, 1568.87) FindByMolecularFeature C39 H66 O10 4 C4 H4 N3 O S3 [ C4 H4 N3 O S3, overall=37.99, db=0.00, mfg=75.97 ] C4 H4 N3 O S3 - 205.9501 2.1045 37.99 (204.9428, 5089.4)(205.9429, 701.81)(206.9453, 778.55) FindByMolecularFeature C4 H4 N3 O S3 4 C4 H7 Cl N2 O6 S2 [ C4 H7 Cl N2 O6 S2, overall=23.80, db=0.00, mfg=47.61 ] C4 H7 Cl N2 O6 S2 - 277.9436 7.3445 23.8 (276.9371, 2286.38)(336.9572, 1097.13)(322.9416, 1726.4)(323.9405, 749.29)(324.941, 507.17) FindByMolecularFeature C4 H7 Cl N2 O6 S2 4 C40 H58 N O16 S [ C40 H58 N O16 S, overall=46.75, db=0.00, mfg=93.50 ] C40 H58 N O16 S - 840.3469 6.53725 46.75 (839.3395, 4620.87)(840.3437, 1929.88)(841.345, 878.22)(885.3458, 1323.0)(886.346, 746.88) FindByMolecularFeature C40 H58 N O16 S 4 C40 H6 Cl2 N6 O13 S3 [ C40 H6 Cl2 N6 O13 S3, overall=23.81, db=0.00, mfg=47.62 ] C40 H6 Cl2 N6 O13 S3 - 943.8588 5.70075 23.81 (978.8226, 1408.41)(942.8485, 1518.62) FindByMolecularFeature C40 H6 Cl2 N6 O13 S3 4 C41 H68 O8 S -1.8364999 [ C41 H68 O8 S, overall=48.07, db=0.00, mfg=96.14 ] C41 H68 O8 S -1.8364999 - 720.4628 1.8364999 48.07 (719.4565, 3947.78)(720.4599, 1737.64)(721.4599, 696.28) FindByMolecularFeature C41 H68 O8 S 4 C42 H23 N6 O3 [ C42 H23 N6 O3, overall=31.05, db=0.00, mfg=62.10 ] C42 H23 N6 O3 - 659.1805 1.073 31.05 (658.1755, 3457.28)(659.1827, 1616.3) FindByMolecularFeature C42 H23 N6 O3 4 C42 H27 N4 O12 S2 [ C42 H27 N4 O12 S2, overall=49.06, db=0.00, mfg=98.12 ] C42 H27 N4 O12 S2 - 843.1072 1.4775 49.06 (842.0999, 13024.96)(843.1026, 6085.78)(844.1018, 2935.49)(845.1018, 1222.89) FindByMolecularFeature C42 H27 N4 O12 S2 4 C49 H40 N4 S2 [ C49 H40 N4 S2, overall=36.43, db=0.00, mfg=72.86 ] C49 H40 N4 S2 - 748.267 5.99575 36.43 (747.261, 1904.93)(748.2654, 1117.91)(749.2672, 850.95) FindByMolecularFeature C49 H40 N4 S2 4 C49 H98 Cl N4 O7 [ C49 H98 Cl N4 O7, overall=32.79, db=0.00, mfg=65.59 ] C49 H98 Cl N4 O7 - 889.7099 5.76625 32.79 (888.7026, 2070.75)(889.7089, 955.39)(890.7084, 1297.36) FindByMolecularFeature C49 H98 Cl N4 O7 4 C5 H3 N3 S3 [ C5 H3 N3 S3, overall=38.59, db=0.00, mfg=77.17 ] C5 H3 N3 S3 - 200.9494 1.84725 38.59 (235.919, 14033.71)(236.92, 2794.99)(237.9163, 5692.32)(199.942, 11923.34)(200.9487, 3707.65)(259.9624, 4547.7)(260.9646, 774.32)(245.9477, 18207.08)(246.9491, 3607.68)(247.95, 1298.99) FindByMolecularFeature C5 H3 N3 S3 4 C5 H6 Cl O4 -2.2680001 [ C5 H6 Cl O4, overall=23.79, db=0.00, mfg=47.58 ] C5 H6 Cl O4 -2.2680001 - 164.9972 2.2680001 23.79 (199.9682, 1863.22)(163.9881, 2988.34)(224.0084, 1525.88) FindByMolecularFeature C5 H6 Cl O4 4 C5 H8 N O5 [ C5 H8 N O5, overall=23.76, db=0.00, mfg=47.51 ] C5 H8 N O5 - 162.0406 6.269 23.76 (197.0107, 1160.07)(161.0335, 2323.45)(207.0386, 3134.76) FindByMolecularFeature C5 H8 N O5 4 C50 H48 N2 O2 [ C50 H48 N2 O2, overall=28.23, db=0.00, mfg=56.46 ] C50 H48 N2 O2 - 708.3734 1.1265 28.23 (1415.7389, 2807.8)(1416.7415, 2070.7)(1417.7448, 1431.64)(1418.7456, 275.29)(707.3655, 1744.86)(708.365, 1160.29) FindByMolecularFeature C50 H48 N2 O2 4 C50 H54 Cl N4 O8 [ C50 H54 Cl N4 O8, overall=30.03, db=0.00, mfg=60.05 ] C50 H54 Cl N4 O8 - 873.362 1.47625 30.03 (872.3547, 2105.72)(873.3579, 1171.17)(874.3669, 1444.72)(875.3726, 607.16) FindByMolecularFeature C50 H54 Cl N4 O8 4 C54 H55 N15 O S2 [ C54 H55 N15 O S2, overall=41.08, db=0.00, mfg=82.16 ] C54 H55 N15 O S2 - 993.4155 1.0622501 41.08 (992.4082, 3612.61)(993.4106, 2664.18)(994.4116, 1533.49)(1038.4141, 1708.83)(1039.418, 1062.85)(1040.4205, 828.57) FindByMolecularFeature C54 H55 N15 O S2 4 C56 H54 N14 O2 [ C56 H54 N14 O2, overall=45.82, db=0.00, mfg=91.64 ] C56 H54 N14 O2 - 954.4553 1.03925 45.82 (953.448, 5502.39)(954.4498, 3776.52)(955.4531, 1596.43) FindByMolecularFeature C56 H54 N14 O2 4 C57 H68 Cl N9 O2 [ C57 H68 Cl N9 O2, overall=30.37, db=0.00, mfg=60.74 ] C57 H68 Cl N9 O2 - 945.5201 2.32125 30.37 (944.5128, 1627.98)(945.5091, 1258.42)(946.5097, 1113.67) FindByMolecularFeature C57 H68 Cl N9 O2 4 C6 H O4 S -2.8622499 [ C6 H O4 S, overall=30.08, db=0.00, mfg=60.16 ] C6 H O4 S -2.8622499 - 168.9596 2.8622499 30.08 (167.9523, 4480.97)(168.9543, 926.25)(213.9588, 880.24) FindByMolecularFeature C6 H O4 S 4 C6 H10 Cl2 N4 O3 S [ C6 H10 Cl2 N4 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C6 H10 Cl2 N4 O3 S - 287.9857 5.40975 23.81 (286.9778, 1268.01)(610.9414, 1644.66)(611.9413, 568.53) FindByMolecularFeature C6 H10 Cl2 N4 O3 S 4 C7 H14 N3 O5 S2 [ C7 H14 N3 O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H14 N3 O5 S2 - 284.0373 2.75225 23.81 (319.0066, 4851.62)(283.0302, 5454.05) FindByMolecularFeature C7 H14 N3 O5 S2 4 C7 H2 N3 O3 S [ C7 H2 N3 O3 S, overall=32.57, db=0.00, mfg=65.13 ] C7 H2 N3 O3 S - 207.9802 13.3755 32.57 (206.973, 9747.87)(207.9763, 1350.49) FindByMolecularFeature C7 H2 N3 O3 S 4 C7 H6 Cl2 N4 S2 [ C7 H6 Cl2 N4 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H6 Cl2 N4 S2 - 279.9412 7.29275 23.81 (278.9353, 1323.42)(338.9547, 861.97)(324.9393, 2858.39) FindByMolecularFeature C7 H6 Cl2 N4 S2 4 C8 H13 N7 S [ C8 H13 N7 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H13 N7 S - 239.0912 2.39825 23.81 (274.0647, 1210.83)(238.0835, 2346.23)(239.0835, 911.44) FindByMolecularFeature C8 H13 N7 S 4 C8 H2 Cl N O3 S4 [ C8 H2 Cl N O3 S4, overall=23.43, db=0.00, mfg=46.87 ] C8 H2 Cl N O3 S4 - 322.8617 1.21675 23.43 (357.8295, 1496.67)(321.8584, 1831.56) FindByMolecularFeature C8 H2 Cl N O3 S4 4 C8 H4 N2 O5 S [ C8 H4 N2 O5 S, overall=37.74, db=0.00, mfg=75.49 ] C8 H4 N2 O5 S - 239.9838 6.2669997 37.74 (238.9765, 9459.02)(239.9788, 1983.32)(240.9778, 1052.84) FindByMolecularFeature C8 H4 N2 O5 S 4 C8 H4 N2 O5 S -7.5942497 [ C8 H4 N2 O5 S, overall=43.99, db=0.00, mfg=87.98 ] C8 H4 N2 O5 S -7.5942497 - 239.9836 7.5942497 43.99 (238.9767, 4033.37)(239.9775, 432.19)(240.9782, 354.8) FindByMolecularFeature C8 H4 N2 O5 S 4 C8 H5 N O3 [ C8 H5 N O3, overall=49.31, db=0.00, mfg=98.63 ] C8 H5 N O3 - 163.0272 2.362 49.31 (162.0197, 9159.92)(163.0229, 1203.59)(222.0411, 59479.18)(223.0447, 6773.35)(224.0489, 1238.34)(208.0211, 1239.98) FindByMolecularFeature C8 H5 N O3 4 C9 H12 O3 S [ C9 H12 O3 S, overall=48.27, db=0.00, mfg=96.55 ] C9 H12 O3 S - 200.0509 1.11525 48.27 (199.0435, 42492.77)(200.0472, 4328.02)(201.0425, 3269.92)(259.0615, 3121.06) FindByMolecularFeature C9 H12 O3 S 4 Candletoxin A Candletoxin A [ C35 H44 O9, overall=47.23, db=47.23, CAS ID=64854-99-5, KEGG ID=C09068, METLIN ID=67401 ] 64854-99-5 Candletoxin A - 654.3079 1.58075 47.23 C09068 (653.3006, 2935.72)(654.3058, 1133.5) FindByMolecularFeature C35 H44 O9 4 Carbidopa Carbidopa [ C10 H14 N2 O4, overall=78.89, db=78.89, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa - 226.0953 3.205 78.89 C07562 (225.088, 8425.0)(226.0915, 1463.62) FindByMolecularFeature C10 H14 N2 O4 4 Cefacetrile -1.6444999 Cefacetrile [ C13 H13 N3 O6 S, overall=62.23, db=62.23, CAS ID=23239-41-0, KEGG ID=C12691, METLIN ID=69472 ] 23239-41-0 Cefacetrile -1.6444999 - 339.0535 1.6444999 62.23 C12691 (338.0481, 1339.02)(398.0664, 1965.41)(399.076, 1097.27)(384.0511, 4391.29)(385.054, 1320.07) FindByMolecularFeature C13 H13 N3 O6 S 4 Cephalothin Cephalothin [ C16 H16 N2 O6 S2, overall=80.47, db=80.47, CAS ID=153-61-7, KEGG ID=C07761, METLIN ID=1638 ] 153-61-7 Cephalothin - 456.0634 1.505 80.47 C07761 (455.0561, 26179.82)(456.0595, 4863.35)(457.0561, 2645.95) FindByMolecularFeature C16 H16 N2 O6 S2 4 Chaksine -1.4250001 Chaksine [ C22 H38 N6 O4, overall=65.28, db=65.28, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ] 486-53-3 Chaksine -1.4250001 - 450.2948 1.4250001 65.28 C09940 (449.2885, 1705.23)(509.311, 2695.04)(510.3134, 493.26) FindByMolecularFeature C22 H38 N6 O4 4 Chenodeoxycholic acid 3-sulfate -1.041 Chenodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=98.16, db=98.16, Lipid ID=LMST05020024, CAS ID=128012-96-4, METLIN ID=211 ] 128012-96-4 Chenodeoxycholic acid 3-sulfate -1.041 - 472.249 1.041 98.16 (943.4908, 2752.0)(944.4935, 1377.51)(471.2418, 133307.77)(472.2449, 37585.99)(473.2447, 10658.73)(474.2455, 2352.82) FindByMolecularFeature C24 H40 O7 S 4 LMST05020024 Chlorfenvinphos -1.507 Chlorfenvinphos [ C12 H14 Cl3 O4 P, overall=64.56, db=64.56, CAS ID=470-90-6, KEGG ID=C18654, METLIN ID=72440 ] 470-90-6 Chlorfenvinphos -1.507 - 417.99 1.507 64.56 C18654 (416.9827, 5559.98)(417.9854, 1469.87)(418.9846, 945.53) FindByMolecularFeature C12 H14 Cl3 O4 P 4 Chlorotoluron Chlorotoluron [ C10 H13 Cl N2 O, overall=46.74, db=46.74, CAS ID=15545-48-9, KEGG ID=C18817, METLIN ID=72582 ] 15545-48-9 Chlorotoluron - 152.0494 1.1274999 46.74 C18817 (349.0924, 714.53)(151.0401, 2150.88)(152.036, 1090.59)(211.0648, 2665.03) FindByMolecularFeature C10 H13 Cl N2 O 4 cholesteryl beta-D-glucoside cholesteryl beta-D-glucoside [ C33 H56 O6, overall=60.06, db=60.06, Lipid ID=LMST01010173, KEGG ID=C03855, METLIN ID=57618 ] cholesteryl beta-D-glucoside - 608.4287 1.382 60.06 C03855 (607.4214, 2305.34)(608.4245, 1471.12) FindByMolecularFeature C33 H56 O6 4 LMST01010173 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=48.12, db=48.12, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ] 162794-84-5 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498 - 206.0599 2.8327498 48.12 C14092 (411.1098, 1721.07)(241.0294, 4180.67)(242.039, 853.47)(243.0255, 2023.93)(457.1165, 613.19)(205.0524, 4137.78) FindByMolecularFeature C11 H10 O4 4 cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene [ C12 H10 O2 S, overall=74.69, db=74.69, KEGG ID=C06721, METLIN ID=66503 ] cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene - 218.0377 2.872 74.69 C06721 (217.0304, 14791.05)(218.0341, 1793.5)(219.0384, 685.5)(277.0503, 1719.49) FindByMolecularFeature C12 H10 O2 S 4 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=99.31, db=99.31, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol - 230.0793 1.59775 99.31 C11456 (229.072, 35744.34)(230.0754, 3824.26)(231.0789, 796.21) FindByMolecularFeature C9 H12 O4 4 Collettiside I Collettiside I [ C34 H56 O8, overall=72.55, db=72.55, Lipid ID=LMST01080092, METLIN ID=84243 ] Collettiside I - 592.3966 2.3604999 72.55 (591.3894, 3592.1)(592.3925, 1356.03) FindByMolecularFeature C34 H56 O8 4 LMST01080092 Cys Ser Ser Cys Ser Ser [ C9 H17 N3 O6 S, overall=65.57, db=65.57, METLIN ID=18606 ] Cys Ser Ser - 295.0824 2.304 65.57 (294.0752, 5242.13)(295.0792, 1333.88)(296.0743, 2305.1) FindByMolecularFeature C9 H17 N3 O6 S 4 Cys Tyr Cys Tyr [ C12 H16 N2 O4 S, overall=95.20, db=95.20, METLIN ID=23992 ] Cys Tyr - 330.0885 3.39225 95.2 (329.0813, 8971.05)(330.0851, 1331.77)(331.0821, 814.9) FindByMolecularFeature C12 H16 N2 O4 S 4 D-Apiitol D-Apiitol [ C5 H12 O5, overall=49.95, db=49.95, CAS ID=10592-17-3, KEGG ID=C01569, METLIN ID=65615 ] 10592-17-3 D-Apiitol - 198.0756 2.3780003 49.95 C01569 (197.0679, 3786.62)(198.071, 589.18)(199.0626, 1649.86) FindByMolecularFeature C5 H12 O5 4 Dihydrogedunin Dihydrogedunin [ C28 H36 O7, overall=73.78, db=73.78, CAS ID=, METLIN ID=43658 ] Dihydrogedunin - 484.2483 1.18225 73.78 (483.2413, 7192.32)(484.2434, 2593.81)(485.2368, 1086.64) FindByMolecularFeature C28 H36 O7 4 Di-n-pentyl phthalate Di-n-pentyl phthalate [ C18 H26 O4, overall=79.50, db=79.50, CAS ID=131-18-0, KEGG ID=C14300, METLIN ID=69951 ] 131-18-0 Di-n-pentyl phthalate - 306.1833 1.113 79.5 C14300 (305.1751, 9068.61)(306.1792, 2181.68)(351.181, 1007.82) FindByMolecularFeature C18 H26 O4 4 Echitovenine Echitovenine [ C23 H28 N2 O4, overall=76.67, db=76.67, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ] Echitovenine - 396.205 1.39125 76.67 C11784 (431.1791, 1059.26)(395.1978, 3210.37)(396.2009, 1028.41)(441.2049, 1125.68) FindByMolecularFeature C23 H28 N2 O4 4 Elatin(flavonoid) -1.09075 Elatin(flavonoid) [ C27 H30 O15, overall=24.20, db=24.20, Lipid ID=LMPK12110501, METLIN ID=48932 ] Elatin(flavonoid) -1.09075 - 594.1572 1.09075 24.2 (593.148, 1273.05)(594.1537, 853.91)(639.1546, 1926.88)(640.1503, 1065.98) FindByMolecularFeature C27 H30 O15 4 LMPK12110501 Endothal -2.9179997 Endothal [ C8 H10 O5, overall=42.50, db=42.50, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -2.9179997 - 86.0175 2.9179997 42.5 C18724 (231.05, 1404.16)(85.0107, 1300.03) FindByMolecularFeature C8 H10 O5 4 ent-6beta-Hydroxybuphanisine ent-6beta-Hydroxybuphanisine [ C17 H19 N O4, overall=58.92, db=58.92, KEGG ID=C12191, METLIN ID=69356 ] ent-6beta-Hydroxybuphanisine - 301.1313 1.25525 58.92 C12191 (300.1247, 2477.76)(301.1281, 1061.68) FindByMolecularFeature C17 H19 N O4 4 ent-8-epi-15-D2c-IsoP ent-8-epi-15-D2c-IsoP [ C20 H32 O5, overall=63.40, db=63.40, Lipid ID=LMFA03110128, METLIN ID=75171 ] ent-8-epi-15-D2c-IsoP - 352.2279 0.81825 63.4 (351.2206, 5587.14)(352.2238, 1028.48) FindByMolecularFeature C20 H32 O5 4 LMFA03110128 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=49.31, db=49.31, Lipid ID=LMPK12020069, METLIN ID=47285 ] Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate - 556.163 2.78075 49.31 (555.1547, 4283.63)(556.16, 1065.63) FindByMolecularFeature C28 H28 O12 4 LMPK12020069 Erioflorin methacrylate Erioflorin methacrylate [ C23 H28 O7, overall=65.31, db=65.31, CAS ID=50816-66-5, KEGG ID=C09413, METLIN ID=67675 ] 50816-66-5 Erioflorin methacrylate - 416.1863 1.31425 65.31 C09413 (415.179, 4799.13)(416.1808, 1334.81) FindByMolecularFeature C23 H28 O7 4 Ethionine Ethionine [ C6 H13 N O2 S, overall=97.73, db=97.73, CAS ID=13073-35-3, KEGG ID=C11227, METLIN ID=68928 ] 13073-35-3 Ethionine - 209.0723 2.0435 97.73 C11227 (208.065, 11350.73)(209.0681, 1189.91)(210.0631, 877.05) FindByMolecularFeature C6 H13 N O2 S 4 Ethionine -2.1085 Ethionine [ C6 H13 N O2 S, overall=95.08, db=95.08, CAS ID=13073-35-3, KEGG ID=C11227, METLIN ID=68928 ] 13073-35-3 Ethionine -2.1085 - 209.0722 2.1085 95.08 C11227 (208.0649, 18696.69)(209.0676, 2210.73)(210.0646, 1396.52) FindByMolecularFeature C6 H13 N O2 S 4 Flunarizine Flunarizine [ C26 H26 F2 N2, overall=59.43, db=59.43, CAS ID=52468-60-7, METLIN ID=2731 ] 52468-60-7 Flunarizine - 464.2303 1.4835 59.43 (463.223, 5534.26)(464.2263, 1526.64)(465.2255, 2336.45)(466.2309, 752.79) FindByMolecularFeature C26 H26 F2 N2 4 Fluotrimazole Fluotrimazole [ C22 H16 F3 N3, overall=65.15, db=65.15, CAS ID=31251-03-3, KEGG ID=C18939, METLIN ID=72699 ] 31251-03-3 Fluotrimazole - 379.1269 1.3185 65.15 C18939 (378.1199, 3319.04)(379.1216, 889.51) FindByMolecularFeature C22 H16 F3 N3 4 Glucosisymbrin Glucosisymbrin [ C10 H19 N O10 S2, overall=75.51, db=75.51, KEGG ID=C17275, METLIN ID=71621 ] Glucosisymbrin - 377.0444 6.24175 75.51 C17275 (376.0371, 7831.99)(377.0401, 2023.86)(378.0386, 1162.51) FindByMolecularFeature C10 H19 N O10 S2 4 Gnididin Gnididin [ C37 H44 O10, overall=36.90, db=36.90, CAS ID=55306-11-1, KEGG ID=C09096, METLIN ID=67424 ] 55306-11-1 Gnididin - 708.319 2.7827501 36.9 C09096 (707.3117, 1824.35)(708.3171, 909.15) FindByMolecularFeature C37 H44 O10 4 Gnididin -2.9125001 Gnididin [ C37 H44 O10, overall=38.35, db=38.35, CAS ID=55306-11-1, KEGG ID=C09096, METLIN ID=67424 ] 55306-11-1 Gnididin -2.9125001 - 708.3206 2.9125001 38.35 C09096 (707.3109, 2256.01)(708.3169, 1187.74) FindByMolecularFeature C37 H44 O10 4 Granisetron metabolite 4 glucuronide Granisetron metabolite 4 glucuronide [ C23 H30 N4 O8, overall=52.03, db=52.03, CAS ID=, METLIN ID=3152 ] Granisetron metabolite 4 glucuronide - 490.202 1.24025 52.03 (525.1667, 877.92)(489.196, 1969.28)(490.2065, 807.67)(491.2095, 1106.45)(535.2007, 1645.62)(536.2039, 890.69) FindByMolecularFeature C23 H30 N4 O8 4 HC Yellow No. 4 -1.11225 HC Yellow No. 4 [ C10 H14 N2 O5, overall=39.36, db=39.36, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ] 59820-43-8 HC Yellow No. 4 -1.11225 - 242.0934 1.11225 39.36 C19431 (529.1868, 1256.57)(530.1837, 789.17)(531.189, 1589.54)(532.1858, 159.51)(533.1795, 849.2)(241.0853, 1343.7) FindByMolecularFeature C10 H14 N2 O5 4 His Lys Met His Lys Met [ C17 H30 N6 O4 S, overall=80.12, db=80.12, METLIN ID=16754 ] His Lys Met - 414.2074 1.001 80.12 (413.2001, 28072.77)(414.2036, 6052.7)(415.2027, 2232.84) FindByMolecularFeature C17 H30 N6 O4 S 4 Homocystine Homocystine [ C8 H16 N2 O4 S2, overall=69.52, db=69.52, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ] 462-10-2 Homocystine - 314.0571 1.4712499 69.52 C01817 (313.0511, 4857.37)(314.0522, 649.87)(315.0546, 880.32) FindByMolecularFeature C8 H16 N2 O4 S2 4 Ile Pro Gln Ile Pro Gln [ C16 H28 N4 O5, overall=47.14, db=47.14, METLIN ID=21896 ] Ile Pro Gln - 402.2072 0.9405 47.14 (401.2007, 3035.6)(402.2053, 906.58) FindByMolecularFeature C16 H28 N4 O5 4 Inabenfide Inabenfide [ C19 H15 Cl N2 O2, overall=64.23, db=64.23, CAS ID=82211-24-3, KEGG ID=C10942, METLIN ID=68708 ] 82211-24-3 Inabenfide - 384.0877 0.93925 64.23 C10942 (383.0805, 8012.56)(384.0852, 1272.98)(385.0822, 931.18) FindByMolecularFeature C19 H15 Cl N2 O2 4 Inumakilactone A glycoside -1.053 Inumakilactone A glycoside [ C24 H30 O13, overall=67.29, db=67.29, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -1.053 - 526.1687 1.053 67.29 C09114 (561.1364, 1349.58)(525.1606, 2948.53)(526.1521, 821.77)(571.1669, 15336.56)(572.17, 5778.75) FindByMolecularFeature C24 H30 O13 4 Isoferulic acid Isoferulic acid [ C10 H10 O4, overall=73.72, db=73.72, CAS ID=537-73-5, KEGG ID=C10470, METLIN ID=64942 ] 537-73-5 Isoferulic acid - 194.0583 1.24325 73.72 C10470 (387.1081, 3587.12)(388.1129, 1020.15)(193.0512, 1477.19)(423.0878, 792.55) FindByMolecularFeature C10 H10 O4 4 Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo [ C16 H13 N3 O5, overall=83.80, db=83.80, CAS ID=116169-19-8, METLIN ID=874 ] 116169-19-8 Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo - 327.0855 1.17925 83.8 (326.0783, 14730.2)(327.0813, 3112.02) FindByMolecularFeature C16 H13 N3 O5 4 L-365260 -0.98875004 L-365260 [ C24 H22 N4 O2, overall=73.10, db=73.10, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 -0.98875004 - 398.1751 0.98875004 73.1 C15026 (397.1678, 5386.3)(398.1715, 1521.75)(399.1747, 996.32) FindByMolecularFeature C24 H22 N4 O2 4 Limonoate Limonoate [ C26 H34 O10, overall=33.86, db=33.86, KEGG ID=C01593, METLIN ID=65618 ] Limonoate - 552.2193 1.6834999 33.86 C01593 (551.2131, 1988.34)(552.2115, 1209.01)(553.2081, 608.24) FindByMolecularFeature C26 H34 O10 4 Lisuride Lisuride [ C20 H26 N4 O, overall=72.64, db=72.64, CAS ID=18016-80-3, METLIN ID=1010 ] 18016-80-3 Lisuride - 338.2124 0.82325 72.64 (337.2051, 4568.06)(338.2065, 837.03) FindByMolecularFeature C20 H26 N4 O 4 Lys His Thr Lys His Thr [ C16 H28 N6 O5, overall=81.74, db=81.74, METLIN ID=23010 ] Lys His Thr - 384.2144 3.5285 81.74 (419.1833, 1359.85)(383.2071, 17045.62)(384.2104, 4189.56)(385.2129, 755.07) FindByMolecularFeature C16 H28 N6 O5 4 Met His Met Met His Met [ C16 H27 N5 O4 S2, overall=75.06, db=75.06, METLIN ID=21688 ] Met His Met - 463.1532 5.4179997 75.06 (462.1459, 7896.87)(463.1495, 1357.51)(464.1506, 676.88) FindByMolecularFeature C16 H27 N5 O4 S2 4 Methitural Methitural [ C12 H20 N2 O2 S2, overall=62.54, db=62.54, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural - 334.1024 6.1744995 62.54 C07558 (333.0951, 15894.47)(334.0995, 1807.73) FindByMolecularFeature C12 H20 N2 O2 S2 4 Methyl Parathione Methyl Parathione [ C8 H10 N O5 P S, overall=29.90, db=29.90, CAS ID=298-00-0, KEGG ID=C14228, METLIN ID=44552 ] 298-00-0 Methyl Parathione - 263.0061 5.41475 29.9 C14228 (297.9735, 2106.5)(261.9995, 1934.65) FindByMolecularFeature C8 H10 N O5 P S 4 MGDG(18:1(9Z)/18:1(9Z)) MGDG(18:1(9Z)/18:1(9Z)) [ C45 H82 O10, overall=48.37, db=48.37, Lipid ID=LMGL05010021, METLIN ID=46657 ] MGDG(18:1(9Z)/18:1(9Z)) - 828.5929 1.3399999 48.37 (827.5856, 2704.74)(828.5881, 1552.98) FindByMolecularFeature C45 H82 O10 4 LMGL05010021 MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp [ C29 H40 O2, overall=13.02, db=13.02, Lipid ID=LMST03020390, METLIN ID=42321 ] MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp - 420.3033 1.1677499 13.02 (419.2961, 1070.88)(420.3027, 596.16)(421.293, 4225.98)(422.2958, 912.34)(465.2998, 893.37) FindByMolecularFeature C29 H40 O2 4 LMST03020390 Multifidol Multifidol [ C11 H14 O4, overall=65.74, db=65.74, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ] 125074-06-8 Multifidol - 164.0801 1.21225 65.74 C10709 (387.181, 1523.85)(388.1846, 1440.94)(163.0734, 2901.59)(223.0949, 1370.2)(209.0809, 16184.61)(210.0808, 2494.56) FindByMolecularFeature C11 H14 O4 4 Nebramycin factor 5' Nebramycin factor 5' [ C19 H38 N6 O10, overall=74.81, db=74.81, CAS ID=51736-77-7, KEGG ID=C18001, METLIN ID=71997 ] 51736-77-7 Nebramycin factor 5' - 510.2645 0.9465 74.81 C18001 (509.2565, 3984.46)(510.2607, 1102.53)(569.2765, 721.83)(555.2659, 872.06) FindByMolecularFeature C19 H38 N6 O10 4 N-isovalerylglycine N-isovalerylglycine [ C7 H13 N O3, overall=80.16, db=80.16, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine - 159.0894 1.907 80.16 (158.0821, 11149.6)(159.0867, 1281.34) FindByMolecularFeature C7 H13 N O3 4 Nithiazide Nithiazide [ C6 H8 N4 O3 S, overall=90.59, db=90.59, CAS ID=139-94-6, KEGG ID=C19468, METLIN ID=73162 ] 139-94-6 Nithiazide - 262.036 1.6947501 90.59 C19468 (261.0287, 15259.98)(262.0318, 1069.81)(263.028, 953.45) FindByMolecularFeature C6 H8 N4 O3 S 4 Nitroprusside Nitroprusside [ C5 Fe N6 O, overall=66.48, db=66.48, CAS ID=15078-28-1, KEGG ID=C07269, METLIN ID=2462 ] 15078-28-1 Nitroprusside - 273.9745 13.38125 66.48 C07269 (272.9675, 3681.49)(273.9683, 893.93)(274.9639, 1150.6) FindByMolecularFeature C5 Fe N6 O 4 N-ornithinyl-35-aminobacteriohopane-32,33,34-triol N-ornithinyl-35-aminobacteriohopane-32,33,34-triol [ C40 H73 N3 O4, overall=47.95, db=47.95, Lipid ID=LMPR04000015, METLIN ID=53875 ] N-ornithinyl-35-aminobacteriohopane-32,33,34-triol - 659.5557 1.0827501 47.95 (658.5484, 3300.96)(659.5526, 1072.88)(704.5526, 1338.02) FindByMolecularFeature C40 H73 N3 O4 4 LMPR04000015 O-Acetylhomoserine O-Acetylhomoserine [ C6 H11 N O4, overall=90.86, db=90.86, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ] 7540-67-2 O-Acetylhomoserine - 161.0685 2.4685 90.86 C01077 (160.0617, 14202.66)(161.0647, 948.0)(162.0625, 718.36)(357.1066, 897.81) FindByMolecularFeature C6 H11 N O4 4 PG(P-20:0/14:0) PG(P-20:0/14:0) [ C40 H79 O9 P, overall=89.29, db=89.29, Lipid ID=LMGP04030058, METLIN ID=79962 ] PG(P-20:0/14:0) - 780.5529 1.2415 89.29 (779.5462, 8436.01)(780.5493, 4186.56)(781.5544, 1482.87) FindByMolecularFeature C40 H79 O9 P 4 LMGP04030058 PGG2 PGG2 [ C20 H32 O6, overall=57.59, db=57.59, Lipid ID=LMFA03010009, CAS ID=, KEGG ID=C05956, METLIN ID=3810 ] PGG2 - 308.1986 1.1175 57.59 C05956 (307.1926, 1276.17)(367.2154, 5743.43)(368.2166, 1238.99)(369.2205, 1038.05)(353.1978, 1203.34) FindByMolecularFeature C20 H32 O6 4 LMFA03010009 Phenyl glucuronide Phenyl glucuronide [ C12 H14 O7, overall=67.95, db=67.95, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide - 270.0742 1.26175 67.95 (585.1479, 844.63)(269.0669, 5807.13)(270.0686, 1294.27) FindByMolecularFeature C12 H14 O7 4 Phosphatidyl glycerol Phosphatidyl glycerol [ C6 H15 O8 P, overall=55.26, db=55.26, CAS ID=61468-73-3, KEGG ID=C03274, METLIN ID=186 ] 61468-73-3 Phosphatidyl glycerol - 246.051 2.7335 55.26 C03274 (245.0435, 3184.55)(246.0468, 2080.23)(247.0413, 1643.81) FindByMolecularFeature C6 H15 O8 P 4 Phoxim -1.0652499 Phoxim [ C12 H15 N2 O3 P S, overall=61.02, db=61.02, CAS ID=14816-18-3, KEGG ID=C18757, METLIN ID=72530 ] 14816-18-3 Phoxim -1.0652499 - 298.0544 1.0652499 61.02 C18757 (297.0471, 8372.89)(298.0477, 2038.97) FindByMolecularFeature C12 H15 N2 O3 P S 4 P-Hydroxydesmethylgliquidone P-Hydroxydesmethylgliquidone [ C26 H31 N3 O7 S, overall=80.83, db=80.83, CAS ID=57081-87-5, METLIN ID=3127 ] 57081-87-5 P-Hydroxydesmethylgliquidone - 575.1943 1.182 80.83 (574.1873, 8816.53)(575.1895, 3932.57)(576.1904, 943.68) FindByMolecularFeature C26 H31 N3 O7 S 4 PI(20:4(5Z,8Z,11Z,14Z)/0:0) PI(20:4(5Z,8Z,11Z,14Z)/0:0) [ C29 H49 O12 P, overall=64.84, db=64.84, Lipid ID=LMGP06050006, METLIN ID=46748 ] PI(20:4(5Z,8Z,11Z,14Z)/0:0) - 680.3158 1.3410001 64.84 (679.3085, 2144.29)(680.3111, 848.1) FindByMolecularFeature C29 H49 O12 P 4 LMGP06050006 p-Phenetidine -2.2392502 p-Phenetidine [ C8 H11 N O, overall=71.29, db=71.29, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -2.2392502 - 137.0842 2.2392502 71.29 (319.1636, 816.83)(136.0769, 7192.83)(137.08, 1306.61) FindByMolecularFeature C8 H11 N O 4 Pro Pro Arg Pro Pro Arg [ C16 H28 N6 O4, overall=78.74, db=78.74, METLIN ID=21182 ] Pro Pro Arg - 368.2179 1.379 78.74 (403.1853, 682.16)(367.2107, 10988.45)(368.213, 3019.47)(369.2171, 1381.14) FindByMolecularFeature C16 H28 N6 O4 4 Propiconazole Propiconazole [ C15 H17 Cl2 N3 O2, overall=55.89, db=55.89, CAS ID=60207-90-1, KEGG ID=C11121, METLIN ID=68862 ] 60207-90-1 Propiconazole - 341.0681 6.23725 55.89 C11121 (376.0369, 10068.11)(377.0391, 2094.84)(378.0357, 1165.87)(340.0631, 2252.77) FindByMolecularFeature C15 H17 Cl2 N3 O2 4 Rhipocephalin Rhipocephalin [ C21 H28 O6, overall=63.97, db=63.97, CAS ID=71135-78-9, KEGG ID=C09714, METLIN ID=67902 ] 71135-78-9 Rhipocephalin - 376.1913 1.3575 63.97 C09714 (375.184, 5188.77)(376.1885, 1137.32) FindByMolecularFeature C21 H28 O6 4 Sericetin Diacetate Sericetin Diacetate [ C29 H28 O7, overall=66.29, db=66.29, CAS ID=, METLIN ID=43609 ] Sericetin Diacetate - 488.1861 1.182 66.29 (523.1593, 780.08)(487.1788, 5767.92)(488.1822, 2455.25)(489.1878, 948.35)(533.1839, 2325.87)(534.1845, 785.95) FindByMolecularFeature C29 H28 O7 4 Ser-Ser-OH Ser-Ser-OH [ C12 H14 N2 O8, overall=63.51, db=63.51, METLIN ID=65143 ] Ser-Ser-OH - 314.078 2.3995 63.51 (313.0733, 3069.79)(314.085, 796.49)(373.0887, 949.86)(359.0746, 4007.26)(360.0779, 946.74)(361.074, 1451.17) FindByMolecularFeature C12 H14 N2 O8 4 Succinic anhydride -1.8392501 Succinic anhydride [ C4 H4 O3, overall=89.46, db=89.46, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 Succinic anhydride -1.8392501 - 100.0175 1.8392501 89.46 C19524 (99.01, 67427.92)(100.0135, 3651.97)(101.0152, 854.3) FindByMolecularFeature C4 H4 O3 4 Sulfoglycolithocholate Sulfoglycolithocholate [ C26 H43 N O7 S, overall=77.64, db=77.64, Lipid ID=LMST05030004, KEGG ID=C11301, METLIN ID=43194 ] Sulfoglycolithocholate - 513.2747 3.7887502 77.64 C11301 (512.2682, 4110.22)(513.2711, 1449.27)(514.2785, 791.43) FindByMolecularFeature C26 H43 N O7 S 4 LMST05030004 Tagitinin F Tagitinin F [ C19 H24 O6, overall=82.55, db=82.55, CAS ID=59979-57-6, KEGG ID=C09554, METLIN ID=67799 ] 59979-57-6 Tagitinin F - 348.1574 2.4457498 82.55 C09554 (695.312, 876.81)(347.1502, 8658.71)(348.1533, 2028.32) FindByMolecularFeature C19 H24 O6 4 Taurodeoxycholic acid Taurodeoxycholic acid [ C26 H45 N O6 S, overall=67.11, db=67.11, Lipid ID=LMST05040013, METLIN ID=57998 ] Taurodeoxycholic acid - 499.2963 3.0785 67.11 (498.289, 5021.91)(499.2932, 1683.97) FindByMolecularFeature C26 H45 N O6 S 4 LMST05040013 Tauropine Tauropine [ C5 H11 N O5 S, overall=64.96, db=64.96, CAS ID=33497-79-9, KEGG ID=C01616, METLIN ID=65620 ] 33497-79-9 Tauropine - 197.0354 2.869 64.96 C01616 (196.0281, 5240.05)(197.0322, 732.02)(242.0318, 787.02) FindByMolecularFeature C5 H11 N O5 S 4 Tauroursocholic acid Tauroursocholic acid [ C26 H45 N O7 S, overall=64.47, db=64.47, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid - 515.2903 4.24 64.47 (514.2833, 4885.49)(515.2861, 1654.46) FindByMolecularFeature C26 H45 N O7 S 4 LMST05040014 Tauroursocholic acid -4.342 Tauroursocholic acid [ C26 H45 N O7 S, overall=92.35, db=92.35, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -4.342 - 515.2912 4.342 92.35 (514.2843, 7535.15)(515.2878, 2545.86)(516.288, 1119.11) FindByMolecularFeature C26 H45 N O7 S 4 LMST05040014 Tetradecyl sulfate -0.85424995 Tetradecyl sulfate [ C14 H30 O4 S, overall=89.75, db=89.75, CAS ID=139-88-8, KEGG ID=D06882, METLIN ID=2469, HMP ID= ] 139-88-8 Tetradecyl sulfate -0.85424995 - 354.2079 0.85424995 89.75 D06882 (353.2003, 6245.43)(354.2041, 1071.32)(355.1969, 721.2) FindByMolecularFeature C14 H30 O4 S 4 Thiarubrine B Thiarubrine B [ C13 H8 S2, overall=36.95, db=36.95, CAS ID=71539-72-5, KEGG ID=C08462, METLIN ID=66995 ] 71539-72-5 Thiarubrine B - 228.0096 1.1265 36.95 C08462 (227.0024, 5393.95)(228.0051, 1351.39)(490.9982, 1258.13) FindByMolecularFeature C13 H8 S2 4 Thiodiacetic acid -1.6822501 Thiodiacetic acid [ C4 H6 O4 S, overall=96.87, db=96.87, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid -1.6822501 - 210.0198 1.6822501 96.87 C14872 (209.0127, 8905.55)(210.0169, 786.44)(211.0104, 621.17) FindByMolecularFeature C4 H6 O4 S 4 Thiodiacetic acid sulfoxide -2.36225 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=43.58, db=43.58, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -2.36225 - 165.9919 2.36225 43.58 C14873 (164.9845, 4820.72)(165.984, 894.84)(166.9832, 1330.1) FindByMolecularFeature C4 H6 O5 S 4 trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=55.70, db=55.70, METLIN ID=6027, HMP ID=HMDB01133 ] trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane - 390.1661 2.1535 55.7 (389.1586, 7335.44)(390.1617, 1599.83)(391.1572, 2709.27)(392.1545, 394.48) FindByMolecularFeature C22 H28 Cl2 N2 4 HMDB01133 Trichlormethine Trichlormethine [ C6 H12 Cl3 N, overall=56.71, db=56.71, CAS ID=555-77-1, METLIN ID=44062 ] 555-77-1 Trichlormethine - 263.0253 1.4777501 56.71 (262.018, 9351.38)(263.0217, 1996.48) FindByMolecularFeature C6 H12 Cl3 N 4 Triterpenoid -0.9165 Triterpenoid [ C30 H48 O7 S, overall=86.69, db=86.69, METLIN ID=7049, HMP ID=HMDB04309 ] Triterpenoid -0.9165 - 552.3113 0.9165 86.69 (551.304, 10794.41)(552.3074, 3711.36)(553.3087, 2097.62) FindByMolecularFeature C30 H48 O7 S 4 HMDB04309 Tutin Tutin [ C15 H18 O6, overall=84.15, db=84.15, CAS ID=2571-22-4, KEGG ID=C09570, METLIN ID=67812 ] 2571-22-4 Tutin - 294.1103 1.3905 84.15 C09570 (293.1031, 18045.92)(294.1056, 3197.76) FindByMolecularFeature C15 H18 O6 4 Westiellamide Westiellamide [ C27 H42 N6 O6, overall=54.78, db=54.78, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ] 131998-54-4 Westiellamide - 592.3246 1.2485 54.78 C15739 (591.3173, 3098.13)(592.3205, 1371.1)(593.3082, 2037.4) FindByMolecularFeature C27 H42 N6 O6 4 (-)-Fusicoplagin A (-)-Fusicoplagin A [ C24 H38 O7, overall=65.56, db=65.56, METLIN ID=53690 ] (-)-Fusicoplagin A - 438.2615 1.3863333 65.56 (437.2542, 2848.87)(438.2562, 1074.1) FindByMolecularFeature C24 H38 O7 3 (+)-Eudesmin -1.0606667 (+)-Eudesmin [ C22 H26 O6, overall=52.02, db=52.02, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -1.0606667 - 386.1756 1.0606667 52.02 C10561 (385.1691, 3798.05)(386.1721, 1190.11)(445.1894, 2901.3) FindByMolecularFeature C22 H26 O6 3 (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) [ C48 H70 O6, overall=66.01, db=66.01, CAS ID=, KEGG ID=C15935, METLIN ID=64116 ] (2'S)-Deoxymyxol 2'-(2,4-di-O-methyl-?-L-fucoside) - 802.5353 1.245 66.01 C15935 (801.528, 3266.95)(802.5318, 1766.49)(803.5446, 1177.75) FindByMolecularFeature C48 H70 O6 3 (3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=47.53, db=47.53, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333 - 184.11 1.2273333 47.53 C11405 (367.2135, 960.08)(183.1028, 1703.36)(243.123, 1034.03) FindByMolecularFeature C10 H16 O3 3 LMFA01060179 1(3)-glyceryl-PGH2 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=60.14, db=60.14, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 - 472.2621 1.3403333 60.14 (471.2615, 5847.67)(472.254, 814.62)(473.2684, 2078.79)(531.2877, 1252.97)(532.2953, 824.64) FindByMolecularFeature C23 H38 O7 3 LMFA03010190 1,3,5-Trimethoxybenzene -1.856 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=96.40, db=96.40, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -1.856 - 214.0842 1.856 96.4 (213.077, 52400.06)(214.0805, 6658.6)(215.0873, 1568.25) FindByMolecularFeature C9 H12 O3 3 1,3-Benzenedisulfonamide 1,3-Benzenedisulfonamide [ C6 H8 N2 O4 S2, overall=45.32, db=45.32, CAS ID=3701-01-7, KEGG ID=C14182, METLIN ID=69857 ] 1/7/3701 1,3-Benzenedisulfonamide - 235.9956 0.69733334 45.32 C14182 (234.9883, 2821.85)(235.9916, 668.21)(236.9817, 1196.24) FindByMolecularFeature C6 H8 N2 O4 S2 3 1002.399@7.0559998 1002.399@7.0559998 - 1002.399 7.0559998 (1001.3927, 3200.01)(1002.3945, 1883.68) FindByMolecularFeature 3 1002.3992@7.118 1002.3992@7.118 - 1002.3992 7.118 (1001.3919, 4375.1)(1002.3961, 2051.73)(1003.3957, 773.79) FindByMolecularFeature 3 1039.4209@1.0786667 1039.4209@1.0786667 - 1039.4209 1.0786667 (1038.412, 1735.89)(1039.4126, 1232.24)(1040.4159, 782.71)(1084.4199, 1810.13)(1085.4224, 1500.56)(1086.4216, 873.53) FindByMolecularFeature 3 1073.6075@5.7706666 1073.6075@5.7706666 - 1073.6075 5.7706666 (1072.6003, 1350.4)(1073.61, 629.81)(1074.6002, 949.69) FindByMolecularFeature 3 1079.8301@5.7029996 1079.8301@5.7029996 - 1079.8301 5.7029996 (1114.7935, 1822.25)(1078.8248, 1586.69) FindByMolecularFeature 3 1118.2659@1.0073333 1118.2659@1.0073333 - 1118.2659 1.0073333 (1117.2616, 2128.59)(1118.258, 2027.78)(1119.2595, 1232.5)(1163.2604, 1166.52)(1164.2615, 1322.07)(1165.2589, 1609.87)(1166.258, 1166.5) FindByMolecularFeature 3 1134.3063@5.6949997 1134.3063@5.6949997 - 1134.3063 5.6949997 (1133.299, 2830.96)(1134.3031, 739.57) FindByMolecularFeature 3 1138.4731@5.692333 1138.4731@5.692333 - 1138.4731 5.692333 (1137.4697, 1777.7)(1138.4747, 621.19)(1183.4609, 917.04) FindByMolecularFeature 3 1183.7979@5.708 1183.7979@5.708 - 1183.7979 5.708 (1182.7919, 2128.02)(1183.7828, 949.07) FindByMolecularFeature 3 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one [ C30 H48 O5, overall=70.24, db=70.24, Lipid ID=LMST01031103, METLIN ID=84053 ] 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one - 488.3493 1.2066666 70.24 (487.342, 3325.64)(488.3443, 1272.02) FindByMolecularFeature C30 H48 O5 3 LMST01031103 11-beta-hydroxyandrosterone-3-glucuronide 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=76.83, db=76.83, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ] 11-beta-hydroxyandrosterone-3-glucuronide - 482.2501 1.929 76.83 C03033 (517.2169, 705.14)(481.243, 3487.37)(482.2465, 876.61) FindByMolecularFeature C25 H38 O9 3 HMDB10351 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=68.19, db=68.19, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334 - 328.2227 1.3483334 68.19 (327.2156, 3465.83)(328.2193, 857.49)(387.2386, 534.47) FindByMolecularFeature C18 H32 O5 3 1228.7565@1.0006666 1228.7565@1.0006666 - 1228.7565 1.0006666 (1227.7491, 1738.59)(1228.7529, 1260.78)(1229.7505, 1089.75)(1230.747, 743.76) FindByMolecularFeature 3 124.957@2.2376666 124.957@2.2376666 - 124.957 2.2376666 (123.9496, 4980.04)(124.9609, 833.31) FindByMolecularFeature 3 1256.7988@5.690666 1256.7988@5.690666 - 1256.7988 5.690666 (1291.7687, 1777.26)(1255.785, 914.98) FindByMolecularFeature 3 1318.0399@2.3173332 1318.0399@2.3173332 - 1318.0399 2.3173332 (1317.0327, 1312.98)(1318.0332, 1429.64)(1319.033, 1645.06)(1320.0303, 323.36) FindByMolecularFeature 3 1330.2405@2.3193333 1330.2405@2.3193333 - 1330.2405 2.3193333 (1329.2336, 1201.14)(1330.239, 861.8)(1331.2356, 817.9) FindByMolecularFeature 3 1342.435@5.6906667 1342.435@5.6906667 - 1342.435 5.6906667 (1341.4279, 2059.41)(1342.4305, 1119.22)(1387.4263, 1118.07) FindByMolecularFeature 3 1371.7585@5.7106667 1371.7585@5.7106667 - 1371.7585 5.7106667 (1370.7524, 2555.73)(1371.7535, 936.98) FindByMolecularFeature 3 1398.545@2.3500001 1398.545@2.3500001 - 1398.545 2.3500001 (1397.5377, 614.27)(1398.5397, 1014.83)(1399.534, 1260.8)(1400.5326, 1215.29) FindByMolecularFeature 3 1410.7568@5.6856666 1410.7568@5.6856666 - 1410.7568 5.6856666 (1409.7495, 1520.98)(1410.7489, 703.15)(1411.7529, 1140.2) FindByMolecularFeature 3 1411.7916@2.2353332 1411.7916@2.2353332 - 1411.7916 2.2353332 (1410.7843, 1162.06)(1411.7839, 822.52)(1412.7831, 1490.1)(1413.781, 653.61)(1414.7866, 650.56) FindByMolecularFeature 3 1416.0442@2.2700002 1416.0442@2.2700002 - 1416.0442 2.2700002 (1415.0295, 877.99)(1416.0326, 1166.56)(1417.035, 731.01) FindByMolecularFeature 3 1424.5555@2.327 1424.5555@2.327 - 1424.5555 2.327 (1423.5305, 836.82)(1424.5374, 1280.97)(1425.5325, 1307.15) FindByMolecularFeature 3 1425.0491@2.364 1425.0491@2.364 - 1425.0491 2.364 (1424.0417, 1311.02)(1425.0358, 1183.38)(1426.0363, 1351.27)(1427.0319, 1726.53)(1428.0343, 1471.93) FindByMolecularFeature 3 1425.544@2.3593333 1425.544@2.3593333 - 1425.544 2.3593333 (1424.5356, 1164.94)(1425.5332, 1462.69)(1426.5345, 1565.09)(1427.5366, 881.5) FindByMolecularFeature 3 1428.0403@2.357 1428.0403@2.357 - 1428.0403 2.357 (1427.033, 1740.89)(1428.0306, 1108.92)(1429.0269, 709.58) FindByMolecularFeature 3 1451.4149@5.6893334 1451.4149@5.6893334 - 1451.4149 5.6893334 (1450.4052, 1928.93)(1451.4103, 786.56) FindByMolecularFeature 3 1478.7465@5.697 1478.7465@5.697 - 1478.7465 5.697 (1513.7292, 881.31)(1514.7357, 918.88)(1477.7393, 1699.29)(1478.735, 594.25)(1479.7404, 1598.76) FindByMolecularFeature 3 1524.0706@5.692 1524.0706@5.692 - 1524.0706 5.692 (1523.0641, 1638.63)(1524.0576, 838.5) FindByMolecularFeature 3 154.8759@2.448 154.8759@2.448 - 154.8759 2.448 (153.8688, 19081.13)(154.8689, 2662.22)(155.8657, 13660.4)(156.8633, 1066.77) FindByMolecularFeature 3 1546.732@5.6913333 1546.732@5.6913333 - 1546.732 5.6913333 (1545.7247, 1873.38)(1546.7197, 780.4)(1547.7264, 1181.72)(1591.7177, 1571.08) FindByMolecularFeature 3 157.8968@7.6766667 157.8968@7.6766667 - 157.8968 7.6766667 (156.891, 1080.71)(216.9097, 1727.63) FindByMolecularFeature 3 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester [ C37 H48 N2 O7, overall=68.42, db=68.42, CAS ID=62873-55-6, METLIN ID=45607 ] 62873-55-6 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester - 632.3475 1.8926667 68.42 (631.3402, 2153.43)(632.3446, 829.13)(633.3438, 689.73) FindByMolecularFeature C37 H48 N2 O7 3 1610.0472@5.693667 1610.0472@5.693667 - 1610.0472 5.693667 (1609.0405, 2350.68)(1610.0262, 870.32) FindByMolecularFeature 3 168.9595@2.9203331 168.9595@2.9203331 - 168.9595 2.9203331 (167.9521, 4239.68)(168.9539, 1081.63) FindByMolecularFeature 3 1682.3773@5.691666 1682.3773@5.691666 - 1682.3773 5.691666 (1681.3701, 1581.44)(1682.3676, 857.28) FindByMolecularFeature 3 196.8184@2.103 196.8184@2.103 - 196.8184 2.103 (195.8111, 21263.4)(196.8114, 1366.32)(197.8082, 26618.49)(198.8096, 222.25)(199.8052, 12538.44) FindByMolecularFeature 3 198.8152@3.0553334 198.8152@3.0553334 - 198.8152 3.0553334 (197.8079, 11948.15)(198.809, 816.13)(199.8049, 5128.29) FindByMolecularFeature 3 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol [ C14 H25 N O11, overall=80.87, db=80.87, KEGG ID=C19784, METLIN ID=73358 ] 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol - 429.1485 6.049333 80.87 C19784 (428.1406, 5720.05)(429.1437, 1103.33) FindByMolecularFeature C14 H25 N O11 3 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside [ C19 H34 O10, overall=47.61, db=47.61, KEGG ID=C17614, METLIN ID=71817 ] 1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside - 482.2335 1.1063334 47.61 C17614 (963.4583, 1442.83)(964.4662, 974.74)(481.229, 1730.16) FindByMolecularFeature C19 H34 O10 3 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate [ C22 H24 O4, overall=60.00, db=60.00, KEGG ID=C15055, METLIN ID=70549 ] 2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate - 352.1705 0.989 60 C15055 (351.1643, 1563.06)(411.1836, 2134.58)(412.1859, 750.13) FindByMolecularFeature C22 H24 O4 3 2',3',5'-triacetyl-5-Azacytidine -3.4276667 2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=58.07, db=58.07, CAS ID=10302-78-0, METLIN ID=64819 ] 10302-78-0 2',3',5'-triacetyl-5-Azacytidine -3.4276667 - 370.1121 3.4276667 58.07 (369.1049, 5123.4)(370.1153, 1325.54) FindByMolecularFeature C14 H18 N4 O8 3 2',3',5'-triacetyl-5-Azacytidine -3.618333 2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=57.71, db=57.71, CAS ID=10302-78-0, METLIN ID=64819 ] 10302-78-0 2',3',5'-triacetyl-5-Azacytidine -3.618333 - 370.1136 3.618333 57.71 (369.1063, 4747.68)(370.1147, 1064.48) FindByMolecularFeature C14 H18 N4 O8 3 2,4-Dinitrophenylhydrazine 2,4-Dinitrophenylhydrazine [ C6 H6 N4 O4, overall=74.66, db=74.66, CAS ID=119-26-6, KEGG ID=C11283, METLIN ID=68962 ] 119-26-6 2,4-Dinitrophenylhydrazine - 198.0392 1.3836666 74.66 C11283 (197.0319, 7842.9)(198.0366, 937.43)(431.0442, 893.19) FindByMolecularFeature C6 H6 N4 O4 3 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid [ C24 H36 O5, overall=78.20, db=78.20, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667 - 404.2548 1.3356667 78.2 (403.2484, 2329.54)(404.2534, 676.21)(463.2678, 1119.45)(464.2719, 808.36)(449.2523, 2297.05)(450.2556, 882.32) FindByMolecularFeature C24 H36 O5 3 220.8528@2.372 220.8528@2.372 - 220.8528 2.372 (219.846, 4386.03)(220.8486, 776.63)(221.8463, 3904.0)(222.85, 455.26)(223.8492, 1005.6)(265.8495, 2441.61) FindByMolecularFeature 3 23-nor-22-oxo-chol-5-en-3beta-ol 23-nor-22-oxo-chol-5-en-3beta-ol [ C23 H36 O2, overall=62.92, db=62.92, Lipid ID=LMST01010302, METLIN ID=83904 ] 23-nor-22-oxo-chol-5-en-3beta-ol - 344.2696 1.3426666 62.92 (343.2634, 1217.43)(389.2682, 2391.04)(390.2732, 903.94) FindByMolecularFeature C23 H36 O2 3 LMST01010302 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol [ C27 H42 F2 O2, overall=71.60, db=71.60, Lipid ID=LMST03020141, METLIN ID=42080 ] 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol - 482.3224 1.704 71.6 (481.3152, 2833.52)(482.3168, 976.62) FindByMolecularFeature C27 H42 F2 O2 3 LMST03020141 242.0368@2.868333 242.0368@2.868333 - 242.0368 2.868333 (241.0294, 3239.56)(242.0383, 875.85)(243.0217, 3218.86) FindByMolecularFeature 3 256.8297@2.1013334 256.8297@2.1013334 - 256.8297 2.1013334 (255.8225, 12809.46)(256.8278, 1201.11)(257.819, 11594.19)(301.8272, 2370.8) FindByMolecularFeature 3 258.8267@2.138 258.8267@2.138 - 258.8267 2.138 (257.8194, 14212.79)(258.8243, 1351.46)(259.8169, 4997.57)(303.8239, 774.15) FindByMolecularFeature 3 265.9188@1.1063333 265.9188@1.1063333 - 265.9188 1.1063333 (264.9115, 9138.82)(265.9176, 3157.0)(266.913, 998.48) FindByMolecularFeature 3 266.9191@0.91733336 266.9191@0.91733336 - 266.9191 0.91733336 (265.9119, 5982.87)(266.9121, 1254.9) FindByMolecularFeature 3 268.8577@1.025 268.8577@1.025 - 268.8577 1.025 (267.8504, 3919.77)(268.8585, 682.66) FindByMolecularFeature 3 273.8907@5.412 273.8907@5.412 - 273.8907 5.412 (272.8834, 5041.24)(273.8874, 1908.61)(274.8831, 1561.17) FindByMolecularFeature 3 280.9431@1.4926666 280.9431@1.4926666 - 280.9431 1.4926666 (279.9358, 3998.28)(280.9384, 1099.29) FindByMolecularFeature 3 2-C-Methyl-D-erythritol 4-phosphate -2.8216667 2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=48.07, db=48.07, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ] 2-C-Methyl-D-erythritol 4-phosphate -2.8216667 - 216.0402 2.8216667 48.07 C11434 (215.0328, 33531.33)(216.0365, 2881.51)(217.0302, 15171.69)(261.0379, 1401.11) FindByMolecularFeature C5 H13 O7 P 3 3,4',5-Trihydroxystilbene 3,4',5-Trihydroxystilbene [ C14 H12 O3, overall=58.90, db=58.90, CAS ID=501-36-0, KEGG ID=C03582, METLIN ID=6979, HMP ID=HMDB03747 ] 501-36-0 3,4',5-Trihydroxystilbene - 228.08 2.3743334 58.9 C03582 (227.0735, 5683.11)(228.0766, 722.15)(229.0725, 828.72)(273.0748, 3580.08) FindByMolecularFeature C14 H12 O3 3 HMDB03747 3',4'-dihydroxyflurbiprofen 3',4'-dihydroxyflurbiprofen [ C15 H13 F O4, overall=80.69, db=80.69, CAS ID=66067-41-2, METLIN ID=2925 ] 66067-41-2 3',4'-dihydroxyflurbiprofen - 276.0793 2.3473334 80.69 (275.072, 22176.36)(276.0759, 2638.04) FindByMolecularFeature C15 H13 F O4 3 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=77.59, db=77.59, METLIN ID=42698 ] 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid - 454.2924 1.6446667 77.59 (453.2851, 14417.88)(454.289, 4205.99)(455.2765, 1496.58) FindByMolecularFeature C24 H40 O5 3 366.9423@1.7653333 366.9423@1.7653333 - 366.9423 1.7653333 (365.935, 2007.35)(366.9399, 1194.56) FindByMolecularFeature 3 377.0505@1.107 377.0505@1.107 - 377.0505 1.107 (376.0433, 3820.86)(377.0366, 1946.34) FindByMolecularFeature 3 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide [ C27 H44 O8, overall=50.34, db=50.34, KEGG ID=C03033, METLIN ID=61668, HMP ID=HMDB10352 ] 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide - 496.3063 1.6866666 50.34 C03033 (495.3, 2571.7)(496.3022, 1239.83)(497.3069, 1009.44) FindByMolecularFeature C27 H44 O8 3 HMDB10352 3-Amino-4-hydroxybenzoic acid 3-Amino-4-hydroxybenzoic acid [ C7 H7 N O3, overall=70.32, db=70.32, CAS ID=1571-72-8, KEGG ID=C12115, METLIN ID=69314 ] 1571-72-8 3-Amino-4-hydroxybenzoic acid - 153.0427 3.1603334 70.32 C12115 (152.0354, 4499.51)(153.039, 766.16) FindByMolecularFeature C7 H7 N O3 3 3b,16a-Dihydroxyandrostenone sulfate -1.0186667 3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=60.41, db=60.41, Lipid ID=LMST05020022, METLIN ID=57974 ] 3b,16a-Dihydroxyandrostenone sulfate -1.0186667 - 430.1662 1.0186667 60.41 (429.1589, 2681.43)(430.1607, 953.53) FindByMolecularFeature C19 H28 O6 S 3 LMST05020022 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid [ C12 H16 O5, overall=75.13, db=75.13, Lipid ID=LMFA01150004, METLIN ID=74897 ] 3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid - 240.0999 1.8116666 75.13 (239.0926, 4789.02)(240.094, 877.82) FindByMolecularFeature C12 H16 O5 3 LMFA01150004 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide [ C8 H5 Cl N2 O4 S, overall=56.85, db=56.85, CAS ID=51264-26-7, METLIN ID=1994 ] 51264-26-7 3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667 - 259.9661 3.3356667 56.85 (258.9588, 10480.12)(259.9626, 2125.19) FindByMolecularFeature C8 H5 Cl N2 O4 S 3 3-Isopropylcatechol -1.632 3-Isopropylcatechol [ C9 H12 O2, overall=86.73, db=86.73, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol -1.632 - 152.0838 1.632 86.73 C01014 (151.0765, 33254.72)(152.0798, 3866.06)(197.0812, 723.82) FindByMolecularFeature C9 H12 O2 3 3-Mercapto-2-mercaptomethylpropanoate 3-Mercapto-2-mercaptomethylpropanoate [ C4 H8 O2 S2, overall=47.11, db=47.11, KEGG ID=C04371, METLIN ID=66171 ] 3-Mercapto-2-mercaptomethylpropanoate - 151.9962 1.349 47.11 C04371 (302.9849, 1854.93)(150.989, 4189.93) FindByMolecularFeature C4 H8 O2 S2 3 3-methyl-tetradecanedioic acid 3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=84.54, db=84.54, Lipid ID=LMFA01170019, METLIN ID=74909 ] 3-methyl-tetradecanedioic acid - 272.1983 1.3379999 84.54 (271.191, 5031.98)(272.195, 913.74) FindByMolecularFeature C15 H28 O4 3 LMFA01170019 426.2025@0.9083333 426.2025@0.9083333 - 426.2025 0.9083333 (425.1953, 1230.91)(426.197, 642.32)(427.1793, 2143.8)(428.1791, 572.0) FindByMolecularFeature 3 463.9859@2.2180002 463.9859@2.2180002 - 463.9859 2.2180002 (462.9784, 1731.54)(463.9794, 990.53)(464.9755, 906.33) FindByMolecularFeature 3 491.2876@1.4826666 491.2876@1.4826666 - 491.2876 1.4826666 (490.2768, 2052.17)(491.2885, 1303.33) FindByMolecularFeature 3 495.859@7.2673335 495.859@7.2673335 - 495.859 7.2673335 (494.8518, 1621.71)(495.8496, 1049.0)(496.8468, 888.45) FindByMolecularFeature 3 4-Hydroxy-2-quinolone -1.1643333 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=83.53, db=83.53, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -1.1643333 - 161.0478 1.1643333 83.53 C16716 (367.0943, 642.01)(160.0405, 9578.11)(161.0448, 1170.07) FindByMolecularFeature C9 H7 N O2 3 4-Hydroxy-2-quinolone -1.4356667 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=96.00, db=96.00, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -1.4356667 - 161.0478 1.4356667 96 C16716 (160.0407, 92564.23)(161.0441, 12519.57)(162.047, 1127.15) FindByMolecularFeature C9 H7 N O2 3 4-keto palmitic acid 4-keto palmitic acid [ C16 H30 O3, overall=78.32, db=78.32, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid - 270.2192 1.14 78.32 (269.2119, 4684.34)(270.2151, 1107.58)(329.2328, 2235.09) FindByMolecularFeature C16 H30 O3 3 LMFA01060052 4-Methyl-3-oxoadipate 4-Methyl-3-oxoadipate [ C7 H10 O5, overall=78.58, db=78.58, KEGG ID=C18312, METLIN ID=72148 ] 4-Methyl-3-oxoadipate - 174.0528 1.9443334 78.58 C18312 (173.0456, 6322.14)(174.0478, 773.32) FindByMolecularFeature C7 H10 O5 3 4-Pentenoic acid, 3-oxo- 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=55.10, db=55.10, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- - 114.032 2.783 55.1 (113.0248, 5233.44)(114.0218, 862.18) FindByMolecularFeature C5 H6 O3 3 LMFA01060166 4-Pentenoic acid, 3-oxo- -2.8733332 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=51.61, db=51.61, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- -2.8733332 - 114.0318 2.8733332 51.61 (113.0245, 4983.05)(114.0212, 831.78)(159.0286, 982.46) FindByMolecularFeature C5 H6 O3 3 LMFA01060166 4-Pentenoic acid, 3-oxo- -5.7076664 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=40.04, db=40.04, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- -5.7076664 - 114.032 5.7076664 40.04 (113.0246, 4102.54)(114.0196, 928.65)(173.0458, 2760.39)(174.0523, 516.56) FindByMolecularFeature C5 H6 O3 3 LMFA01060166 5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.2383335 5-(3-Buten-1-ynyl)-2,2'-bithiophene [ C12 H8 S2, overall=69.95, db=69.95, CAS ID=1134-61-8, KEGG ID=C08397, METLIN ID=66940 ] 1134-61-8 5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.2383335 - 262.012 2.2383335 69.95 C08397 (261.0048, 7483.48)(262.0071, 2363.0)(263.0031, 3940.98) FindByMolecularFeature C12 H8 S2 3 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.502 5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=99.08, db=99.08, Lipid ID=LMPK12020271, METLIN ID=47487 ] 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.502 - 286.1206 1.502 99.08 (285.1133, 19724.86)(286.1168, 3732.16)(287.1178, 772.93)(331.118, 804.05) FindByMolecularFeature C17 H18 O4 3 LMPK12020271 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone [ C20 H20 O9, overall=56.38, db=56.38, Lipid ID=LMPK12113286, METLIN ID=51698 ] 5,8-Dihydroxy-3,7,2',3',4'-pentamethoxyflavone - 404.1098 1.245 56.38 (403.1027, 2676.05)(404.1045, 1056.72) FindByMolecularFeature C20 H20 O9 3 LMPK12113286 508.064@2.7866666 508.064@2.7866666 - 508.064 2.7866666 (507.0543, 2346.37)(508.0562, 1964.93)(509.0509, 1353.7) FindByMolecularFeature 3 548.2964@1.8386666 548.2964@1.8386666 - 548.2964 1.8386666 (547.2874, 1795.37)(548.288, 1125.51) FindByMolecularFeature 3 566.0245@1.1066666 566.0245@1.1066666 - 566.0245 1.1066666 (565.0173, 1378.94)(566.0206, 794.91)(567.0022, 1862.33)(567.999, 783.49) FindByMolecularFeature 3 580.9535@1.4253334 580.9535@1.4253334 - 580.9535 1.4253334 (579.9462, 2661.55)(580.9507, 2020.54)(581.9418, 2471.4) FindByMolecularFeature 3 590.9074@5.6896667 590.9074@5.6896667 - 590.9074 5.6896667 (1180.8054, 1021.3)(589.9005, 2485.97)(590.9013, 1158.82) FindByMolecularFeature 3 5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667 5-Cholestene-3?,7?,12?,25,26-pentol [ C27 H46 O5, overall=89.77, db=89.77, METLIN ID=43091 ] 5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667 - 450.3345 1.4466667 89.77 (485.3064, 1959.62)(449.3268, 8745.38)(450.3296, 2915.93)(451.3312, 983.76) FindByMolecularFeature C27 H46 O5 3 5-Hydroxyisourate 5-Hydroxyisourate [ C5 H4 N4 O4, overall=70.47, db=70.47, CAS ID=, KEGG ID=C11821, METLIN ID=63393 ] 5-Hydroxyisourate - 184.0229 1.4710001 70.47 C11821 (183.0157, 6527.43)(184.0217, 791.16) FindByMolecularFeature C5 H4 N4 O4 3 6?-Methylprednisolone Acetate -1.0103333 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=67.92, db=67.92, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate -1.0103333 - 416.2217 1.0103333 67.92 C08179 (415.2144, 7302.31)(416.2183, 2186.57)(417.2099, 1337.68) FindByMolecularFeature C24 H32 O6 3 617.2055@1.8373333 617.2055@1.8373333 - 617.2055 1.8373333 (616.1954, 1965.53)(617.1946, 1626.45) FindByMolecularFeature 3 650.1075@1.0623333 650.1075@1.0623333 - 650.1075 1.0623333 (649.0922, 1219.91)(650.0936, 1030.8)(651.086, 1057.14)(652.1056, 553.56) FindByMolecularFeature 3 654.1998@1.0696667 654.1998@1.0696667 - 654.1998 1.0696667 (653.1925, 1356.63)(654.1922, 932.79)(655.1915, 871.14) FindByMolecularFeature 3 657.5406@1.0833334 657.5406@1.0833334 - 657.5406 1.0833334 (656.5333, 3568.64)(657.5433, 2779.5)(658.549, 1482.79) FindByMolecularFeature 3 677.1066@1.1313334 677.1066@1.1313334 - 677.1066 1.1313334 (676.0987, 1250.21)(677.1049, 1144.19) FindByMolecularFeature 3 6-Thioguanosine monophosphate -2.9136667 6-Thioguanosine monophosphate [ C10 H14 N5 O7 P S, overall=49.84, db=49.84, CAS ID=15867-02-4, KEGG ID=C16619, METLIN ID=722 ] 15867-02-4 6-Thioguanosine monophosphate -2.9136667 - 425.0389 2.9136667 49.84 C16619 (424.0316, 4582.89)(425.0324, 1228.35) FindByMolecularFeature C10 H14 N5 O7 P S 3 6-Thioxanthine 6-Thioxanthine [ C5 H4 N4 O S, overall=57.48, db=57.48, CAS ID=2002-59-7, METLIN ID=724 ] 2002-59-7 6-Thioxanthine - 228.0309 2.3656666 57.48 (227.0238, 3480.04)(228.0268, 1176.88) FindByMolecularFeature C5 H4 N4 O S 3 726.1171@1.0586667 726.1171@1.0586667 - 726.1171 1.0586667 (725.1098, 1063.45)(726.1081, 1012.33)(727.1042, 2073.77)(728.106, 1062.35)(729.1019, 1348.11) FindByMolecularFeature 3 726.8826@5.6809998 726.8826@5.6809998 - 726.8826 5.6809998 (725.8738, 2072.28)(726.8768, 1119.13) FindByMolecularFeature 3 7-Hydroxyrisperidone 7-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=59.56, db=59.56, CAS ID=147663-04-5, METLIN ID=2350 ] 147663-04-5 7-Hydroxyrisperidone - 486.2316 1.0943333 59.56 (485.2243, 2973.11)(486.2215, 812.15) FindByMolecularFeature C23 H27 F N4 O3 3 7-nonynoic acid -1.258 7-nonynoic acid [ C9 H14 O2, overall=86.79, db=86.79, METLIN ID=35162 ] 7-nonynoic acid -1.258 - 154.0995 1.258 86.79 (307.1948, 851.78)(153.0915, 3630.99)(213.1124, 1799.61)(199.0977, 12054.59)(200.101, 1467.37) FindByMolecularFeature C9 H14 O2 3 818.0241@1.4243332 818.0241@1.4243332 - 818.0241 1.4243332 (817.0168, 2155.67)(818.0214, 1299.74)(819.0151, 4368.34)(820.0174, 1847.62)(821.0136, 4030.93)(822.0148, 1239.04)(823.0099, 1926.72) FindByMolecularFeature 3 871.1923@1.018 871.1923@1.018 - 871.1923 1.018 (870.1851, 2254.63)(871.1796, 1938.63)(872.1678, 1003.16) FindByMolecularFeature 3 8-Demethyllatifolin -1.946 8-Demethyllatifolin [ C18 H16 O6, overall=83.70, db=83.70, Lipid ID=LMPK12112685, METLIN ID=51099 ] 8-Demethyllatifolin -1.946 - 328.0948 1.946 83.7 (327.0875, 10545.1)(328.0917, 1894.19) FindByMolecularFeature C18 H16 O6 3 LMPK12112685 9,11-Octadecadiynoic acid, 8-oxo- 9,11-Octadecadiynoic acid, 8-oxo- [ C18 H26 O3, overall=58.75, db=58.75, Lipid ID=LMFA01060163, METLIN ID=74795 ] 9,11-Octadecadiynoic acid, 8-oxo- - 336.1968 1.1379999 58.75 (335.1895, 8252.19)(336.1935, 1641.75) FindByMolecularFeature C18 H26 O3 3 LMFA01060163 9,12-dioxo-dodecanoic acid -1.3846666 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=68.41, db=68.41, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -1.3846666 - 228.1363 1.3846666 68.41 (455.2636, 922.03)(227.129, 6628.27)(228.133, 1579.79) FindByMolecularFeature C12 H20 O4 3 LMFA01060092 9,12-dioxo-dodecanoic acid -1.4790001 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=47.27, db=47.27, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid -1.4790001 - 228.1359 1.4790001 47.27 (455.2644, 810.29)(515.2807, 991.45)(227.1286, 3162.45)(287.1502, 728.73) FindByMolecularFeature C12 H20 O4 3 LMFA01060092 95.9324@2.405 95.9324@2.405 - 95.9324 2.405 (94.9253, 6267.59)(140.93, 761.5) FindByMolecularFeature 3 973.6687@5.764 973.6687@5.764 - 973.6687 5.764 (972.6608, 1632.85)(973.6689, 1143.02)(974.6589, 1224.67) FindByMolecularFeature 3 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=84.38, db=84.38, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333 - 346.2353 1.7983333 84.38 (345.228, 4507.72)(346.2314, 932.32) FindByMolecularFeature C18 H34 O6 3 LMFA01040012 9-Hydroxyrisperidone 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=68.35, db=68.35, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone - 486.2279 0.85700005 68.35 (485.2206, 3347.92)(486.2247, 1316.65) FindByMolecularFeature C23 H27 F N4 O3 3 9-Hydroxyrisperidone -1.2563334 9-Hydroxyrisperidone [ C23 H27 F N4 O3, overall=79.04, db=79.04, CAS ID=144598-75-4, METLIN ID=2349 ] 144598-75-4 9-Hydroxyrisperidone -1.2563334 - 486.2281 1.2563334 79.04 (485.2209, 10095.09)(486.2246, 3123.92) FindByMolecularFeature C23 H27 F N4 O3 3 9S,12S,13S-trihydroxy-10E-octadecenoic acid 9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, overall=68.03, db=68.03, KEGG ID=C14833, METLIN ID=36021 ] 9S,12S,13S-trihydroxy-10E-octadecenoic acid - 330.2381 1.2133332 68.03 C14833 (329.2308, 6339.67)(330.2347, 1368.24) FindByMolecularFeature C18 H34 O5 3 Acenaphthenequinone Acenaphthenequinone [ C12 H6 O2, overall=66.10, db=66.10, CAS ID=82-86-0, KEGG ID=C02807, METLIN ID=65841 ] 82-86-0 Acenaphthenequinone - 182.0362 6.1456666 66.1 C02807 (181.0289, 10681.02)(182.0335, 655.08)(183.0273, 734.21) FindByMolecularFeature C12 H6 O2 3 Akeboside Ste Akeboside Ste [ C47 H76 O16, overall=60.41, db=60.41, KEGG ID=C17548, METLIN ID=71776 ] Akeboside Ste - 896.5178 1.6890001 60.41 C17548 (895.5106, 2149.72)(896.5129, 1411.0)(897.5099, 1035.36) FindByMolecularFeature C47 H76 O16 3 altretamine altretamine [ C9 H18 N6, overall=55.61, db=55.61, CAS ID=645-05-6, METLIN ID=3923 ] 645-05-6 altretamine - 256.1672 1.1283332 55.61 (255.1562, 2975.6)(256.1609, 818.14)(301.169, 944.53) FindByMolecularFeature C9 H18 N6 3 Artemetin -1.2420001 Artemetin [ C20 H20 O8, overall=82.90, db=82.90, Lipid ID=LMPK12113017, METLIN ID=51429 ] Artemetin -1.2420001 - 388.116 1.2420001 82.9 (387.1088, 4215.44)(388.1123, 945.86) FindByMolecularFeature C20 H20 O8 3 LMPK12113017 Artocarpetin B Artocarpetin B [ C22 H22 O6, overall=46.50, db=46.50, Lipid ID=LMPK12110908, METLIN ID=49336 ] Artocarpetin B - 382.1454 0.92333335 46.5 (381.1381, 3259.22)(382.1343, 1806.0)(427.1406, 1252.45) FindByMolecularFeature C22 H22 O6 3 LMPK12110908 Asn Asn Asn Asn Asn Asn [ C12 H20 N6 O7, overall=62.83, db=62.83, METLIN ID=22428 ] Asn Asn Asn - 360.1384 2.9693334 62.83 (359.1311, 4573.15)(360.1373, 1045.19)(361.1353, 1505.2) FindByMolecularFeature C12 H20 N6 O7 3 Asn-Trp-OH -1.111 Asn-Trp-OH [ C20 H18 N4 O7, overall=55.83, db=55.83, METLIN ID=65027 ] Asn-Trp-OH -1.111 - 426.1166 1.111 55.83 (425.1092, 2621.93)(426.1118, 1606.11) FindByMolecularFeature C20 H18 N4 O7 3 Asp-Asn-OH Asp-Asn-OH [ C13 H13 N3 O9, overall=59.78, db=59.78, METLIN ID=65318 ] Asp-Asn-OH - 415.0878 1.5336666 59.78 (414.0806, 2458.08)(415.0809, 711.03) FindByMolecularFeature C13 H13 N3 O9 3 Aspirin Aspirin [ C9 H8 O4, overall=60.65, db=60.65, CAS ID=50-78-2, KEGG ID=C01405, METLIN ID=346 ] 50-78-2 Aspirin - 180.0408 1.2406667 60.65 C01405 (179.0335, 16771.36)(180.0352, 2651.08) FindByMolecularFeature C9 H8 O4 3 Azathioprine Azathioprine [ C9 H7 N7 O2 S, overall=43.18, db=43.18, CAS ID=446-86-6, KEGG ID=C06837, METLIN ID=721 ] 446-86-6 Azathioprine - 277.0407 1.3383335 43.18 C06837 (276.0335, 4097.5)(277.0361, 988.59) FindByMolecularFeature C9 H7 N7 O2 S 3 Aziridyl benzoquinone -2.111 Aziridyl benzoquinone [ C16 H22 N2 O6, overall=19.82, db=19.82, CAS ID=800-24-8, KEGG ID=C19333, METLIN ID=73040 ] 800-24-8 Aziridyl benzoquinone -2.111 - 338.1447 2.111 19.82 C19333 (675.2789, 707.33)(676.278, 570.67)(677.2819, 750.02)(337.1389, 1766.31)(397.1569, 3054.51)(398.161, 708.83)(399.153, 1505.96)(383.1426, 4854.54)(384.1483, 1254.47)(385.1405, 2021.26) FindByMolecularFeature C16 H22 N2 O6 3 Baptifoline Baptifoline [ C15 H20 N2 O2, overall=75.28, db=75.28, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline - 260.1523 2.4156668 75.28 C10755 (259.145, 3627.54)(260.1497, 850.07)(319.1651, 1279.79)(305.1518, 1347.21) FindByMolecularFeature C15 H20 N2 O2 3 bayogenin 3-O-cellobioside -1.1213332 bayogenin 3-O-cellobioside [ C42 H68 O15, overall=75.19, db=75.19, KEGG ID=C08932, METLIN ID=53777 ] bayogenin 3-O-cellobioside -1.1213332 - 812.4568 1.1213332 75.19 C08932 (811.4496, 2665.62)(812.4537, 1379.26)(813.4528, 854.39) FindByMolecularFeature C42 H68 O15 3 Benoxacor -2.2353334 Benoxacor [ C11 H11 Cl2 N O2, overall=47.62, db=47.62, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ] 98730-04-2 Benoxacor -2.2353334 - 259.0164 2.2353334 47.62 C10964 (258.0089, 2158.07)(304.0149, 3111.48) FindByMolecularFeature C11 H11 Cl2 N O2 3 Bestatin -2.857 Bestatin [ C16 H24 N2 O4, overall=71.12, db=71.12, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin -2.857 - 308.1736 2.857 71.12 C00732 (343.1424, 921.91)(307.1663, 3631.74)(308.1698, 1019.6)(309.1653, 408.17) FindByMolecularFeature C16 H24 N2 O4 3 C10 H O3 S2 [ C10 H O3 S2, overall=36.54, db=0.00, mfg=73.09 ] C10 H O3 S2 - 232.9391 6.067667 36.54 (231.9319, 33296.01)(232.9274, 5665.74)(233.9286, 2294.26) FindByMolecularFeature C10 H O3 S2 3 C10 H4 Cl2 O2 [ C10 H4 Cl2 O2, overall=23.76, db=0.00, mfg=47.52 ] C10 H4 Cl2 O2 - 225.9587 2.335333 23.76 (450.9093, 1087.8)(224.9516, 1761.14)(225.9511, 1125.01)(226.9512, 1709.86)(270.9572, 900.88) FindByMolecularFeature C10 H4 Cl2 O2 3 C10 H5 N3 O S5 [ C10 H5 N3 O S5, overall=40.50, db=0.00, mfg=81.00 ] C10 H5 N3 O S5 - 342.9021 2.76 40.5 (341.8949, 4525.14)(342.9003, 849.78)(343.8918, 1358.94) FindByMolecularFeature C10 H5 N3 O S5 3 C11 H19 Cl O11 S2 [ C11 H19 Cl O11 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H19 Cl O11 S2 - 426.0056 1.426 23.81 (424.9977, 974.08)(485.0196, 6471.64) FindByMolecularFeature C11 H19 Cl O11 S2 3 C11 H5 Cl N2 O2 S [ C11 H5 Cl N2 O2 S, overall=34.71, db=0.00, mfg=69.42 ] C11 H5 Cl N2 O2 S - 263.9766 1.1916667 34.71 (262.9738, 2506.6)(308.9735, 3996.17)(309.9753, 1320.89)(310.972, 1275.17) FindByMolecularFeature C11 H5 Cl N2 O2 S 3 C11 H9 N2 O2 [ C11 H9 N2 O2, overall=23.71, db=0.00, mfg=47.42 ] C11 H9 N2 O2 - 201.0637 3.0713332 23.71 (447.1313, 742.33)(200.0569, 3030.69)(201.0629, 824.04) FindByMolecularFeature C11 H9 N2 O2 3 C11 H9 N2 S3 [ C11 H9 N2 S3, overall=23.81, db=0.00, mfg=47.62 ] C11 H9 N2 S3 - 264.9972 2.2083333 23.81 (263.9905, 2161.01)(309.991, 1020.73) FindByMolecularFeature C11 H9 N2 S3 3 C12 H16 N7 [ C12 H16 N7, overall=34.70, db=0.00, mfg=69.40 ] C12 H16 N7 - 258.1371 1.3316666 34.7 (515.267, 2859.84)(516.269, 1385.21)(561.2913, 1396.38)(562.2948, 593.73)(257.1298, 6525.13) FindByMolecularFeature C12 H16 N7 3 C12 H2 N O2 [ C12 H2 N O2, overall=41.54, db=0.00, mfg=83.08 ] C12 H2 N O2 - 192.0091 1.1986666 41.54 (191.0018, 7627.39)(192.0041, 818.35) FindByMolecularFeature C12 H2 N O2 3 C14 H N3 O4 S2 [ C14 H N3 O4 S2, overall=44.08, db=0.00, mfg=88.15 ] C14 H N3 O4 S2 - 338.9405 1.1896666 44.08 (337.9331, 6380.1)(338.9356, 1181.44)(339.9372, 906.35)(397.9543, 743.38)(383.934, 4896.35) FindByMolecularFeature C14 H N3 O4 S2 3 C14 H16 O7 S3 [ C14 H16 O7 S3, overall=45.84, db=0.00, mfg=91.67 ] C14 H16 O7 S3 - 392.006 1.215 45.84 (390.9988, 13990.18)(392.0012, 1884.39)(392.9978, 1687.76) FindByMolecularFeature C14 H16 O7 S3 3 C14 H24 O4 [ C14 H24 O4, overall=35.92, db=0.00, mfg=71.84 ] C14 H24 O4 - 256.167 1.4443334 35.92 (511.3272, 2401.27)(512.3315, 908.29)(255.1593, 1148.2)(315.1812, 733.89) FindByMolecularFeature C14 H24 O4 3 C15 H10 N4 O [ C15 H10 N4 O, overall=28.30, db=0.00, mfg=56.59 ] C15 H10 N4 O - 262.0837 1.2833334 28.3 (261.0773, 2688.9)(262.0789, 891.63)(321.0989, 725.01)(307.082, 2212.4)(308.0868, 823.87) FindByMolecularFeature C15 H10 N4 O 3 C16 H Cl3 O13 S4 [ C16 H Cl3 O13 S4, overall=23.78, db=0.00, mfg=47.57 ] C16 H Cl3 O13 S4 - 633.7358 5.7713337 23.78 (1326.4814, 1154.36)(1312.466, 680.89)(632.7291, 2115.34) FindByMolecularFeature C16 H Cl3 O13 S4 3 C16 H5 Cl N2 S [ C16 H5 Cl N2 S, overall=34.57, db=0.00, mfg=69.13 ] C16 H5 Cl N2 S - 291.9866 2.3333333 34.57 (326.9561, 557.11)(290.9828, 1451.72)(336.9837, 2541.63)(337.9859, 940.82)(338.9801, 807.8) FindByMolecularFeature C16 H5 Cl N2 S 3 C17 H17 Cl N6 O [ C17 H17 Cl N6 O, overall=35.36, db=0.00, mfg=70.71 ] C17 H17 Cl N6 O - 356.1157 2.2686665 35.36 (355.1084, 3419.26)(356.1096, 1180.08)(357.1081, 1762.57) FindByMolecularFeature C17 H17 Cl N6 O 3 C17 H2 Cl2 N O S5 [ C17 H2 Cl2 N O S5, overall=23.81, db=0.00, mfg=47.62 ] C17 H2 Cl2 N O S5 - 465.812 5.7746663 23.81 (990.6373, 1153.57)(464.8065, 1110.03) FindByMolecularFeature C17 H2 Cl2 N O S5 3 C17 H2 N2 O4 [ C17 H2 N2 O4, overall=42.74, db=0.00, mfg=85.48 ] C17 H2 N2 O4 - 298.0017 6.2426667 42.74 (296.9945, 4915.93)(297.9976, 950.74) FindByMolecularFeature C17 H2 N2 O4 3 C17 H20 N2 O4 [ C17 H20 N2 O4, overall=31.95, db=0.00, mfg=63.89 ] C17 H20 N2 O4 - 316.1421 2.0846665 31.95 (631.2778, 1865.82)(632.281, 989.78)(677.282, 882.4)(315.1348, 2765.83)(316.1379, 965.75) FindByMolecularFeature C17 H20 N2 O4 3 C17 H24 N2 O3 -1.473 [ C17 H24 N2 O3, overall=41.55, db=0.00, mfg=83.11 ] C17 H24 N2 O3 -1.473 - 304.1787 1.473 41.55 (339.1485, 2203.67)(340.1527, 653.0)(303.1711, 8966.14)(304.1748, 2014.01)(349.1772, 2189.53) FindByMolecularFeature C17 H24 N2 O3 3 C17 H38 Cl N16 S3 [ C17 H38 Cl N16 S3, overall=35.52, db=0.00, mfg=71.05 ] C17 H38 Cl N16 S3 - 597.2248 1.031 35.52 (596.2237, 2309.78)(597.2219, 799.0)(598.2249, 1187.05) FindByMolecularFeature C17 H38 Cl N16 S3 3 C17 H6 N2 O8 [ C17 H6 N2 O8, overall=40.33, db=0.00, mfg=80.67 ] C17 H6 N2 O8 - 366.0134 1.4763333 40.33 (365.0061, 5637.31)(366.0085, 1191.85) FindByMolecularFeature C17 H6 N2 O8 3 C18 H2 N O2 [ C18 H2 N O2, overall=39.71, db=0.00, mfg=79.43 ] C18 H2 N O2 - 264.0099 2.165 39.71 (263.0026, 6269.52)(264.0061, 1200.08) FindByMolecularFeature C18 H2 N O2 3 C19 H N2 O13 [ C19 H N2 O13, overall=33.48, db=0.00, mfg=66.97 ] C19 H N2 O13 - 464.951 5.4160004 33.48 (463.9427, 3108.14)(464.9432, 815.48) FindByMolecularFeature C19 H N2 O13 3 C19 H14 N4 O12 S5 [ C19 H14 N4 O12 S5, overall=44.50, db=0.00, mfg=89.00 ] C19 H14 N4 O12 S5 - 649.9211 1.2146667 44.5 (648.9138, 4699.6)(649.9168, 914.84)(650.9123, 1164.29) FindByMolecularFeature C19 H14 N4 O12 S5 3 C19 H4 N2 O S2 [ C19 H4 N2 O S2, overall=30.90, db=0.00, mfg=61.80 ] C19 H4 N2 O S2 - 339.9753 3.096 30.9 (338.9681, 3318.74)(339.9724, 804.46) FindByMolecularFeature C19 H4 N2 O S2 3 C19 H44 N6 S3 [ C19 H44 N6 S3, overall=37.37, db=0.00, mfg=74.74 ] C19 H44 N6 S3 - 452.2766 1.577 37.37 (487.2458, 859.46)(451.2693, 4567.99)(452.2729, 1281.53)(453.2826, 1199.1) FindByMolecularFeature C19 H44 N6 S3 3 C20 H14 N15 O2 [ C20 H14 N15 O2, overall=37.28, db=0.00, mfg=74.57 ] C20 H14 N15 O2 - 496.1466 1.195 37.28 (495.1393, 2607.48)(496.1374, 774.93)(541.1426, 701.96) FindByMolecularFeature C20 H14 N15 O2 3 C20 H16 Cl2 N O4 [ C20 H16 Cl2 N O4, overall=23.81, db=0.00, mfg=47.62 ] C20 H16 Cl2 N O4 - 404.0437 1.426 23.81 (439.0127, 4000.53)(440.0158, 1435.22)(403.0384, 903.28) FindByMolecularFeature C20 H16 Cl2 N O4 3 C20 H2 N4 O4 S [ C20 H2 N4 O4 S, overall=32.82, db=0.00, mfg=65.64 ] C20 H2 N4 O4 S - 393.9803 2.2043333 32.82 (392.9732, 3047.76)(393.9753, 974.14) FindByMolecularFeature C20 H2 N4 O4 S 3 C21 H16 Cl N5 O S3 [ C21 H16 Cl N5 O S3, overall=23.81, db=0.00, mfg=47.61 ] C21 H16 Cl N5 O S3 - 485.0229 1.4273334 23.81 (484.0154, 5515.42)(485.0187, 3967.16)(486.0021, 2957.14)(530.0188, 744.08) FindByMolecularFeature C21 H16 Cl N5 O S3 3 C21 H6 N3 O5 [ C21 H6 N3 O5, overall=33.66, db=0.00, mfg=67.33 ] C21 H6 N3 O5 - 380.0288 1.3360001 33.66 (379.0215, 5164.42)(380.0374, 871.33) FindByMolecularFeature C21 H6 N3 O5 3 C21 H8 N O6 [ C21 H8 N O6, overall=46.90, db=0.00, mfg=93.79 ] C21 H8 N O6 - 370.0354 0.767 46.9 (369.0281, 45967.89)(370.0313, 8847.32)(371.0349, 2864.63)(429.0486, 2653.84) FindByMolecularFeature C21 H8 N O6 3 C22 H11 N3 S2 [ C22 H11 N3 S2, overall=43.75, db=0.00, mfg=87.49 ] C22 H11 N3 S2 - 381.0388 1.1420001 43.75 (380.0315, 3639.63)(381.0337, 1032.92)(382.0324, 691.75) FindByMolecularFeature C22 H11 N3 S2 3 C22 H3 Cl N2 O4 [ C22 H3 Cl N2 O4, overall=30.88, db=0.00, mfg=61.77 ] C22 H3 Cl N2 O4 - 393.9809 2.3366668 30.88 (392.974, 2243.16)(393.9749, 945.04)(394.9644, 1042.8) FindByMolecularFeature C22 H3 Cl N2 O4 3 C22 H33 N15 O11 [ C22 H33 N15 O11, overall=38.14, db=0.00, mfg=76.28 ] C22 H33 N15 O11 - 683.2484 6.059334 38.14 (682.24, 4283.25)(683.2437, 1208.99) FindByMolecularFeature C22 H33 N15 O11 3 C23 H N2 S [ C23 H N2 S, overall=45.85, db=0.00, mfg=91.69 ] C23 H N2 S - 336.987 1.9723333 45.85 (335.9752, 1693.16)(336.9843, 789.42)(396.0007, 12787.3)(397.0035, 3073.59)(398.0036, 1241.65)(381.9855, 53650.8)(382.9873, 12809.88)(383.9888, 3855.06)(384.9947, 255.78) FindByMolecularFeature C23 H N2 S 3 C23 H28 Cl2 N O27 [ C23 H28 Cl2 N O27, overall=36.38, db=0.00, mfg=72.77 ] C23 H28 Cl2 N O27 - 820.0224 1.4303335 36.38 (819.0151, 2798.0)(820.0192, 1380.48)(821.0129, 2446.17) FindByMolecularFeature C23 H28 Cl2 N O27 3 C23 H28 N21 O4 [ C23 H28 N21 O4, overall=34.80, db=0.00, mfg=69.60 ] C23 H28 N21 O4 - 662.263 6.5533333 34.8 (661.2552, 4086.35)(662.2619, 1475.66)(721.2773, 1942.56) FindByMolecularFeature C23 H28 N21 O4 3 C23 H3 Cl2 S3 [ C23 H3 Cl2 S3, overall=36.81, db=0.00, mfg=73.63 ] C23 H3 Cl2 S3 - 444.8776 2.9263334 36.81 (443.8703, 1848.28)(444.8737, 769.73)(445.8675, 1424.37) FindByMolecularFeature C23 H3 Cl2 S3 3 C23 H5 Cl O3 S3 [ C23 H5 Cl O3 S3, overall=35.83, db=0.00, mfg=71.67 ] C23 H5 Cl O3 S3 - 459.9103 7.226667 35.83 (458.9025, 1855.3)(459.9044, 857.89)(460.9007, 931.75) FindByMolecularFeature C23 H5 Cl O3 S3 3 C24 H15 N O3 S3 [ C24 H15 N O3 S3, overall=43.98, db=0.00, mfg=87.95 ] C24 H15 N O3 S3 - 461.0206 1.1046666 43.98 (460.0133, 5499.39)(461.0147, 1449.75)(462.0155, 1028.45) FindByMolecularFeature C24 H15 N O3 S3 3 C24 H18 N15 O2 -2.912 [ C24 H18 N15 O2, overall=40.28, db=0.00, mfg=80.55 ] C24 H18 N15 O2 -2.912 - 548.1764 2.912 40.28 (547.1691, 2630.34)(548.1712, 842.58) FindByMolecularFeature C24 H18 N15 O2 3 C24 H5 Cl N6 O16 S -1.0346667 [ C24 H5 Cl N6 O16 S, overall=44.35, db=0.00, mfg=88.70 ] C24 H5 Cl N6 O16 S -1.0346667 - 699.9178 1.0346667 44.35 (698.9108, 5312.04)(699.915, 1239.53)(700.9075, 2205.3)(701.9114, 281.14) FindByMolecularFeature C24 H5 Cl N6 O16 S 3 C26 H20 Cl2 N11 O [ C26 H20 Cl2 N11 O, overall=31.06, db=0.00, mfg=62.11 ] C26 H20 Cl2 N11 O - 572.1216 1.0406667 31.06 (571.1143, 1989.28)(572.1149, 966.63)(573.1189, 1678.27) FindByMolecularFeature C26 H20 Cl2 N11 O 3 C26 H30 Cl3 N4 O S [ C26 H30 Cl3 N4 O S, overall=43.87, db=0.00, mfg=87.73 ] C26 H30 Cl3 N4 O S - 551.1179 1.2426667 43.87 (550.1107, 5834.1)(551.1154, 1679.91)(552.1102, 6035.98)(553.1138, 2245.07)(554.1151, 2601.16)(610.1263, 772.38) FindByMolecularFeature C26 H30 Cl3 N4 O S 3 C26 H30 N25 O2 [ C26 H30 N25 O2, overall=36.03, db=0.00, mfg=72.07 ] C26 H30 N25 O2 - 724.3003 6.0533333 36.03 (723.293, 3799.83)(724.2963, 1600.86) FindByMolecularFeature C26 H30 N25 O2 3 C26 H6 N O6 [ C26 H6 N O6, overall=35.86, db=0.00, mfg=71.72 ] C26 H6 N O6 - 428.0201 1.709 35.86 (427.0128, 2895.19)(428.0185, 908.14) FindByMolecularFeature C26 H6 N O6 3 C27 H10 O2 S5 [ C27 H10 O2 S5, overall=23.81, db=0.00, mfg=47.62 ] C27 H10 O2 S5 - 525.9245 1.4286667 23.81 (524.916, 3066.21)(525.908, 1871.94)(526.9122, 1373.37)(584.9423, 915.84) FindByMolecularFeature C27 H10 O2 S5 3 C28 H S [ C28 H S, overall=34.67, db=0.00, mfg=69.35 ] C28 H S - 368.9783 1.5230001 34.67 (403.9485, 2825.93)(404.9557, 1118.1)(405.9454, 1515.94)(367.9693, 1796.6) FindByMolecularFeature C28 H S 3 C28 H33 Cl N O2 S [ C28 H33 Cl N O2 S, overall=34.10, db=0.00, mfg=68.20 ] C28 H33 Cl N O2 S - 482.1898 1.3379999 34.1 (481.1825, 1769.31)(482.185, 777.7)(483.1883, 810.69) FindByMolecularFeature C28 H33 Cl N O2 S 3 C28 H38 N14 [ C28 H38 N14, overall=39.32, db=0.00, mfg=78.63 ] C28 H38 N14 - 570.341 3.0113335 39.32 (569.3331, 3402.13)(570.336, 1045.64) FindByMolecularFeature C28 H38 N14 3 C28 H42 N14 O13 [ C28 H42 N14 O13, overall=48.45, db=0.00, mfg=96.90 ] C28 H42 N14 O13 - 782.3056 6.5500007 48.45 (817.2765, 1595.95)(818.2761, 873.53)(781.2982, 15074.24)(782.3017, 5794.62)(783.3036, 1803.57)(827.3038, 2283.82)(828.3069, 1013.22) FindByMolecularFeature C28 H42 N14 O13 3 C28 H8 N2 O6 [ C28 H8 N2 O6, overall=32.91, db=0.00, mfg=65.82 ] C28 H8 N2 O6 - 468.0389 2.7763336 32.91 (467.0315, 2413.86)(468.031, 915.64) FindByMolecularFeature C28 H8 N2 O6 3 C28 H9 Cl3 N2 O5 [ C28 H9 Cl3 N2 O5, overall=41.83, db=0.00, mfg=83.66 ] C28 H9 Cl3 N2 O5 - 557.9581 1.4273334 41.83 (556.9499, 3494.41)(557.9514, 1498.03)(558.9489, 3033.6)(559.9493, 1034.58)(560.9447, 1479.39)(602.9558, 799.96) FindByMolecularFeature C28 H9 Cl3 N2 O5 3 C29 H8 Cl N6 O4 [ C29 H8 Cl N6 O4, overall=36.23, db=0.00, mfg=72.46 ] C29 H8 Cl N6 O4 - 539.0308 1.433 36.23 (538.0217, 2169.36)(539.0218, 766.25)(540.0247, 955.77) FindByMolecularFeature C29 H8 Cl N6 O4 3 C29 H9 N O7 [ C29 H9 N O7, overall=33.03, db=0.00, mfg=66.06 ] C29 H9 N O7 - 483.0379 1.7160001 33.03 (482.0309, 1495.06)(483.0324, 631.54) FindByMolecularFeature C29 H9 N O7 3 C3 H11 N2 O S2 [ C3 H11 N2 O S2, overall=23.55, db=0.00, mfg=47.11 ] C3 H11 N2 O S2 - 155.0308 1.132 23.55 (154.0243, 1536.49)(345.0315, 2389.73) FindByMolecularFeature C3 H11 N2 O S2 3 C30 H35 N12 O7 [ C30 H35 N12 O7, overall=36.71, db=0.00, mfg=73.43 ] C30 H35 N12 O7 - 675.2748 1.0406667 36.71 (674.2675, 4233.86)(675.2715, 1311.05) FindByMolecularFeature C30 H35 N12 O7 3 C30 H47 Cl N2 O4 S [ C30 H47 Cl N2 O4 S, overall=29.81, db=0.00, mfg=59.62 ] C30 H47 Cl N2 O4 S - 566.2905 0.88133335 29.81 (565.2832, 4936.42)(566.2849, 1814.76)(567.2985, 3004.14)(568.3018, 962.38)(569.3094, 891.48) FindByMolecularFeature C30 H47 Cl N2 O4 S 3 C31 H24 Cl N O30 S [ C31 H24 Cl N O30 S, overall=42.81, db=0.00, mfg=85.63 ] C31 H24 Cl N O30 S - 956.9796 2.1373334 42.81 (955.9723, 6613.64)(956.9754, 1589.94)(957.9703, 2295.85)(958.972, 441.49) FindByMolecularFeature C31 H24 Cl N O30 S 3 C31 H33 Cl N O5 S [ C31 H33 Cl N O5 S, overall=28.75, db=0.00, mfg=57.50 ] C31 H33 Cl N O5 S - 566.177 1.3376666 28.75 (565.1697, 1591.37)(566.16, 758.21)(567.1795, 857.78) FindByMolecularFeature C31 H33 Cl N O5 S 3 C32 H18 N12 [ C32 H18 N12, overall=38.14, db=0.00, mfg=76.27 ] C32 H18 N12 - 570.1779 1.0993334 38.14 (569.1706, 2648.69)(570.1728, 875.94) FindByMolecularFeature C32 H18 N12 3 C32 H25 Cl2 N2 O11 S5 [ C32 H25 Cl2 N2 O11 S5, overall=44.11, db=0.00, mfg=88.22 ] C32 H25 Cl2 N2 O11 S5 - 842.9438 1.4246668 44.11 (841.9366, 2972.19)(842.9409, 1106.02)(843.9332, 2450.58)(844.938, 855.68)(845.9302, 1187.65) FindByMolecularFeature C32 H25 Cl2 N2 O11 S5 3 C32 H27 N O3 S3 [ C32 H27 N O3 S3, overall=41.74, db=0.00, mfg=83.49 ] C32 H27 N O3 S3 - 569.1138 0.9023333 41.74 (568.1063, 2571.59)(569.1085, 967.25)(570.1187, 543.37) FindByMolecularFeature C32 H27 N O3 S3 3 C32 H35 Cl2 N2 S5 [ C32 H35 Cl2 N2 S5, overall=46.67, db=0.00, mfg=93.34 ] C32 H35 Cl2 N2 S5 - 677.0783 1.4616666 46.67 (676.0703, 3497.99)(677.0731, 1205.81)(678.0684, 2910.05)(679.0742, 1036.09)(680.0664, 1138.86) FindByMolecularFeature C32 H35 Cl2 N2 S5 3 C32 H54 N5 O4 S2 [ C32 H54 N5 O4 S2, overall=45.75, db=0.00, mfg=91.51 ] C32 H54 N5 O4 S2 - 636.3612 1.6523334 45.75 (635.3539, 5844.56)(636.3571, 2331.43)(637.3585, 1074.57) FindByMolecularFeature C32 H54 N5 O4 S2 3 C33 H35 Cl N3 O [ C33 H35 Cl N3 O, overall=32.96, db=0.00, mfg=65.92 ] C33 H35 Cl N3 O - 524.2436 0.986 32.96 (523.2363, 1828.66)(524.2374, 782.34)(525.2507, 903.24) FindByMolecularFeature C33 H35 Cl N3 O 3 C33 H9 N11 O25 [ C33 H9 N11 O25, overall=33.52, db=0.00, mfg=67.05 ] C33 H9 N11 O25 - 958.9781 2.3006666 33.52 (957.9702, 2650.47)(958.973, 973.75) FindByMolecularFeature C33 H9 N11 O25 3 C35 H24 Cl O3 [ C35 H24 Cl O3, overall=41.38, db=0.00, mfg=82.75 ] C35 H24 Cl O3 - 527.1408 1.112 41.38 (526.1335, 3488.77)(527.1371, 1127.1)(528.1334, 1200.92) FindByMolecularFeature C35 H24 Cl O3 3 C38 H54 N27 O [ C38 H54 N27 O, overall=32.16, db=0.00, mfg=64.32 ] C38 H54 N27 O - 904.5012 1.4486667 32.16 (903.493, 1849.05)(904.4964, 1069.61) FindByMolecularFeature C38 H54 N27 O 3 C39 H59 N2 O3 [ C39 H59 N2 O3, overall=35.94, db=0.00, mfg=71.89 ] C39 H59 N2 O3 - 603.4521 1.0326667 35.94 (602.4448, 4495.55)(603.4491, 1918.48) FindByMolecularFeature C39 H59 N2 O3 3 C39 H69 Cl N2 O2 [ C39 H69 Cl N2 O2, overall=32.20, db=0.00, mfg=64.40 ] C39 H69 Cl N2 O2 - 632.5012 1.1143333 32.2 (631.4934, 1909.68)(632.4956, 1124.96)(633.5081, 1073.91) FindByMolecularFeature C39 H69 Cl N2 O2 3 C4 H12 N O S [ C4 H12 N O S, overall=24.59, db=0.00, mfg=49.18 ] C4 H12 N O S - 122.0659 1.1916667 24.59 (121.0586, 57940.11)(122.062, 6742.42) FindByMolecularFeature C4 H12 N O S 3 C4 H3 N2 O S4 [ C4 H3 N2 O S4, overall=37.54, db=0.00, mfg=75.09 ] C4 H3 N2 O S4 - 222.9111 2.136 37.54 (221.9037, 7574.85)(222.9044, 856.85)(223.9018, 2060.0) FindByMolecularFeature C4 H3 N2 O S4 3 C4 H4 N2 S2 [ C4 H4 N2 S2, overall=23.79, db=0.00, mfg=47.58 ] C4 H4 N2 S2 - 143.9805 2.2396667 23.79 (178.9509, 1692.51)(142.973, 12536.96) FindByMolecularFeature C4 H4 N2 S2 3 C4 H4 O S4 -5.4113336 [ C4 H4 O S4, overall=30.93, db=0.00, mfg=61.85 ] C4 H4 O S4 -5.4113336 - 195.9134 5.4113336 30.93 (194.9061, 16011.92)(195.9062, 2305.78)(196.9052, 1108.05) FindByMolecularFeature C4 H4 O S4 3 C4 H5 Cl2 O S4 -1.0253333 [ C4 H5 Cl2 O S4, overall=34.58, db=0.00, mfg=69.15 ] C4 H5 Cl2 O S4 -1.0253333 - 266.8595 1.0253333 34.58 (265.8522, 3711.39)(266.8586, 874.39)(267.8505, 3399.22) FindByMolecularFeature C4 H5 Cl2 O S4 3 C4 H7 N3 O4 [ C4 H7 N3 O4, overall=37.54, db=0.00, mfg=75.09 ] C4 H7 N3 O4 - 161.0439 1.1869999 37.54 (160.0364, 12411.52)(161.0383, 1535.78) FindByMolecularFeature C4 H7 N3 O4 3 C4 H8 O3 S2 [ C4 H8 O3 S2, overall=23.78, db=0.00, mfg=47.55 ] C4 H8 O3 S2 - 167.9918 2.2813334 23.78 (166.9841, 1491.36)(370.9539, 1109.51) FindByMolecularFeature C4 H8 O3 S2 3 C41 H23 S [ C41 H23 S, overall=43.75, db=0.00, mfg=87.50 ] C41 H23 S - 547.1509 1.5076666 43.75 (546.1437, 6183.23)(547.1474, 2624.39)(548.1495, 1297.69) FindByMolecularFeature C41 H23 S 3 C41 H89 Cl2 N11 O4 [ C41 H89 Cl2 N11 O4, overall=40.31, db=0.00, mfg=80.61 ] C41 H89 Cl2 N11 O4 - 869.6471 5.772 40.31 (868.6399, 2690.43)(869.6392, 942.43)(870.6398, 1911.49)(871.6477, 525.84)(872.6381, 611.33) FindByMolecularFeature C41 H89 Cl2 N11 O4 3 C43 H51 Cl3 N18 O4 [ C43 H51 Cl3 N18 O4, overall=49.04, db=0.00, mfg=98.07 ] C43 H51 Cl3 N18 O4 - 988.3403 1.435 49.04 (987.333, 4167.89)(988.3362, 2286.31)(989.3321, 4554.16)(990.3338, 2492.08)(991.3303, 1853.47)(992.335, 911.42)(993.3363, 253.0) FindByMolecularFeature C43 H51 Cl3 N18 O4 3 C43 H87 N7 O [ C43 H87 N7 O, overall=23.67, db=0.00, mfg=47.33 ] C43 H87 N7 O - 717.7032 5.7753334 23.67 (1434.4092, 1103.21)(1480.4005, 717.8)(716.6904, 2217.69) FindByMolecularFeature C43 H87 N7 O 3 C44 H21 N16 O3 [ C44 H21 N16 O3, overall=26.73, db=0.00, mfg=53.46 ] C44 H21 N16 O3 - 821.1969 1.02 26.73 (820.1873, 2098.05)(821.1879, 1985.67)(822.1775, 1677.62)(880.2133, 1607.05)(881.2102, 1047.83) FindByMolecularFeature C44 H21 N16 O3 3 C45 H42 N2 [ C45 H42 N2, overall=32.44, db=0.00, mfg=64.88 ] C45 H42 N2 - 610.3358 3.2876666 32.44 (645.3079, 1123.61)(609.3279, 1536.79)(610.3302, 879.01) FindByMolecularFeature C45 H42 N2 3 C45 H79 N O S2 [ C45 H79 N O S2, overall=39.84, db=0.00, mfg=79.68 ] C45 H79 N O S2 - 713.5581 2.5276668 39.84 (748.5273, 903.12)(712.5514, 3680.25)(713.555, 1709.95)(714.5654, 982.66) FindByMolecularFeature C45 H79 N O S2 3 C45 H81 N O S3 [ C45 H81 N O S3, overall=35.35, db=0.00, mfg=70.70 ] C45 H81 N O S3 - 747.5462 1.26 35.35 (746.5389, 2481.96)(747.5417, 1513.84)(748.551, 1035.49) FindByMolecularFeature C45 H81 N O S3 3 C49 H2 Cl3 N3 S2 [ C49 H2 Cl3 N3 S2, overall=23.81, db=0.00, mfg=47.62 ] C49 H2 Cl3 N3 S2 - 800.874 5.6723332 23.81 (799.8683, 2549.42)(1636.7126, 1462.96) FindByMolecularFeature C49 H2 Cl3 N3 S2 3 C49 H68 N S2 [ C49 H68 N S2, overall=44.93, db=0.00, mfg=89.86 ] C49 H68 N S2 - 734.4788 1.8356667 44.93 (733.4715, 3583.18)(734.4747, 2135.72)(735.4743, 914.74) FindByMolecularFeature C49 H68 N S2 3 C5 H O6 S -6.354 [ C5 H O6 S, overall=37.36, db=0.00, mfg=74.72 ] C5 H O6 S -6.354 - 188.9495 6.354 37.36 (376.8943, 1138.2)(187.942, 8597.29)(188.9427, 1334.41)(189.9415, 787.99) FindByMolecularFeature C5 H O6 S 3 C5 H O6 S -6.6386666 [ C5 H O6 S, overall=31.34, db=0.00, mfg=62.67 ] C5 H O6 S -6.6386666 - 188.949 6.6386666 31.34 (187.9417, 4973.34)(188.9436, 756.88) FindByMolecularFeature C5 H O6 S 3 C5 H8 O9 S2 [ C5 H8 O9 S2, overall=46.98, db=0.00, mfg=93.96 ] C5 H8 O9 S2 - 275.9613 2.132 46.98 (274.9538, 11195.87)(275.9578, 1153.96)(276.9502, 1288.73) FindByMolecularFeature C5 H8 O9 S2 3 C5 N O3 [ C5 N O3, overall=22.02, db=0.00, mfg=44.04 ] C5 N O3 - 121.9852 2.2056665 22.02 (242.9618, 1539.17)(120.977, 2482.34)(166.9852, 1519.06) FindByMolecularFeature C5 N O3 3 C50 H27 N O2 [ C50 H27 N O2, overall=30.79, db=0.00, mfg=61.59 ] C50 H27 N O2 - 673.2013 1.119 30.79 (672.1979, 1967.1)(673.2, 1244.06) FindByMolecularFeature C50 H27 N O2 3 C58 H86 N4 O6 S2 [ C58 H86 N4 O6 S2, overall=38.14, db=0.00, mfg=76.28 ] C58 H86 N4 O6 S2 - 998.5975 1.479 38.14 (997.5903, 1730.63)(998.5938, 1233.52)(999.601, 754.39) FindByMolecularFeature C58 H86 N4 O6 S2 3 C6 H O4 S [ C6 H O4 S, overall=29.36, db=0.00, mfg=58.72 ] C6 H O4 S - 168.959 2.7559998 29.36 (167.9518, 6745.78)(168.9541, 1458.25)(227.975, 574.06) FindByMolecularFeature C6 H O4 S 3 C6 H O4 S -2.7863333 [ C6 H O4 S, overall=37.82, db=0.00, mfg=75.65 ] C6 H O4 S -2.7863333 - 168.9592 2.7863333 37.82 (167.9519, 7120.21)(168.9543, 1334.48)(169.9518, 540.33)(213.9573, 733.56) FindByMolecularFeature C6 H O4 S 3 C6 H10 Cl3 N4 O4 [ C6 H10 Cl3 N4 O4, overall=23.81, db=0.00, mfg=47.62 ] C6 H10 Cl3 N4 O4 - 306.9783 1.9076667 23.81 (305.9706, 5514.71)(306.9726, 1939.7)(351.975, 5221.65) FindByMolecularFeature C6 H10 Cl3 N4 O4 3 C6 H6 N O3 [ C6 H6 N O3, overall=26.30, db=0.00, mfg=52.61 ] C6 H6 N O3 - 140.0335 1.57 26.3 (279.0573, 2828.92)(139.0262, 6738.16)(140.033, 1311.93) FindByMolecularFeature C6 H6 N O3 3 C6 H8 Cl O3 S -2.1723335 [ C6 H8 Cl O3 S, overall=23.67, db=0.00, mfg=47.34 ] C6 H8 Cl O3 S -2.1723335 - 194.9866 2.1723335 23.67 (193.9792, 5305.87)(194.9896, 562.86)(195.976, 7183.49)(424.9456, 1536.55) FindByMolecularFeature C6 H8 Cl O3 S 3 C7 H13 Cl3 N4 [ C7 H13 Cl3 N4, overall=23.81, db=0.00, mfg=47.62 ] C7 H13 Cl3 N4 - 258.0183 2.2133334 23.81 (257.0133, 886.58)(303.0164, 2480.17) FindByMolecularFeature C7 H13 Cl3 N4 3 C7 H14 N3 O [ C7 H14 N3 O, overall=22.75, db=0.00, mfg=45.51 ] C7 H14 N3 O - 156.1097 1.2123333 22.75 (155.1058, 2352.9)(215.1241, 3708.43) FindByMolecularFeature C7 H14 N3 O 3 C7 H16 O2 S3 -2.0956666 [ C7 H16 O2 S3, overall=44.98, db=0.00, mfg=89.97 ] C7 H16 O2 S3 -2.0956666 - 228.0304 2.0956666 44.98 (263.0034, 4227.53)(227.0231, 11467.39)(228.0276, 1229.02)(229.0215, 1496.53)(273.0293, 1118.16) FindByMolecularFeature C7 H16 O2 S3 3 C7 H3 N2 O3 S [ C7 H3 N2 O3 S, overall=34.23, db=0.00, mfg=68.46 ] C7 H3 N2 O3 S - 194.9868 2.2703333 34.23 (193.9795, 6743.25)(194.9762, 680.53)(254.0015, 604.08)(424.9452, 1616.81) FindByMolecularFeature C7 H3 N2 O3 S 3 C7 H9 Cl N O S3 [ C7 H9 Cl N O S3, overall=23.80, db=0.00, mfg=47.60 ] C7 H9 Cl N O S3 - 253.9526 2.1666667 23.8 (252.9445, 2531.92)(253.9437, 962.62)(312.9658, 1320.73)(298.9516, 2122.32) FindByMolecularFeature C7 H9 Cl N O S3 3 C8 H5 Cl2 N5 O6 S [ C8 H5 Cl2 N5 O6 S, overall=23.81, db=0.00, mfg=47.61 ] C8 H5 Cl2 N5 O6 S - 368.9403 1.6956667 23.81 (403.9032, 1722.88)(367.933, 2178.41)(368.9393, 903.4)(369.9279, 1058.26) FindByMolecularFeature C8 H5 Cl2 N5 O6 S 3 C8 H5 O3 S [ C8 H5 O3 S, overall=36.11, db=0.00, mfg=72.21 ] C8 H5 O3 S - 180.9961 1.0556668 36.11 (179.9889, 11935.99)(180.9893, 942.82)(240.0093, 791.73) FindByMolecularFeature C8 H5 O3 S 3 C8 H8 N3 O2 S2 [ C8 H8 N3 O2 S2, overall=35.75, db=0.00, mfg=71.51 ] C8 H8 N3 O2 S2 - 242.0066 1.4066666 35.75 (241.002, 2324.17)(287.0038, 6505.69)(288.0048, 1905.66)(289.0023, 1219.32) FindByMolecularFeature C8 H8 N3 O2 S2 3 C9 H7 N S2 [ C9 H7 N S2, overall=42.46, db=0.00, mfg=84.92 ] C9 H7 N S2 - 193.0023 5.4223332 42.46 (191.995, 7325.07)(193.002, 953.46)(193.9923, 560.27) FindByMolecularFeature C9 H7 N S2 3 C9 H8 Cl3 N5 O5 S [ C9 H8 Cl3 N5 O5 S, overall=23.81, db=0.00, mfg=47.62 ] C9 H8 Cl3 N5 O5 S - 402.9306 1.581 23.81 (401.9239, 3557.47)(447.9274, 1415.03) FindByMolecularFeature C9 H8 Cl3 N5 O5 S 3 C9 H8 N O4 S [ C9 H8 N O4 S, overall=35.87, db=0.00, mfg=71.74 ] C9 H8 N O4 S - 226.018 1.158 35.87 (225.0107, 12589.92)(226.011, 2386.78)(227.0072, 1980.71) FindByMolecularFeature C9 H8 N O4 S 3 Carboxyprimaquine -1.9376665 Carboxyprimaquine [ C15 H18 N2 O3, overall=82.19, db=82.19, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine -1.9376665 - 320.137 1.9376665 82.19 (319.13, 6317.66)(320.1322, 1341.7) FindByMolecularFeature C15 H18 N2 O3 3 CAY10487 CAY10487 [ C13 H15 N O5, overall=86.10, db=86.10, CAS ID=778624-05-8, METLIN ID=44933 ] 778624-05-8 CAY10487 - 265.0951 3.5856667 86.1 (264.0875, 4962.0)(265.0911, 686.32) FindByMolecularFeature C13 H15 N O5 3 CCT018159 CCT018159 [ C20 H20 N2 O4, overall=82.72, db=82.72, CAS ID=171009-07-7, METLIN ID=45356 ] 171009-07-7 CCT018159 - 352.1423 2.0563333 82.72 (351.135, 12200.56)(352.1383, 3084.99) FindByMolecularFeature C20 H20 N2 O4 3 Chlorobenside -2.3636665 Chlorobenside [ C13 H10 Cl2 S, overall=49.33, db=49.33, CAS ID=103-17-3, KEGG ID=C14584, METLIN ID=70179 ] 103-17-3 Chlorobenside -2.3636665 - 267.9873 2.3636665 49.33 C14584 (266.9798, 6640.39)(267.9792, 1346.59)(268.9747, 964.47) FindByMolecularFeature C13 H10 Cl2 S 3 CI Acid Orange 3 CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=62.25, db=62.25, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ] 6373-74-6 CI Acid Orange 3 - 430.0569 0.7826667 62.25 C19370 (429.0493, 5419.61)(430.0553, 1334.7) FindByMolecularFeature C18 H14 N4 O7 S 3 Cinnavalininate -1.0693332 Cinnavalininate [ C14 H8 N2 O6, overall=45.95, db=45.95, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ] Cinnavalininate -1.0693332 - 300.0355 1.0693332 45.95 C05640 (299.0285, 12106.14)(300.0285, 2753.74)(345.0317, 1070.02) FindByMolecularFeature C14 H8 N2 O6 3 HMDB04078 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=48.85, db=48.85, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ] 162794-84-5 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334 - 206.0597 2.7853334 48.85 C14092 (411.1098, 2517.6)(241.0294, 4015.56)(242.0351, 1041.75)(243.0273, 1640.25)(457.1218, 625.1)(205.0533, 4491.01)(206.0568, 913.77) FindByMolecularFeature C11 H10 O4 3 Convicine Convicine [ C10 H15 N3 O8, overall=69.63, db=69.63, CAS ID=19286-37-4, KEGG ID=C08430, METLIN ID=66969 ] 19286-37-4 Convicine - 305.086 1.5806667 69.63 C08430 (304.079, 6337.11)(305.0831, 1300.57) FindByMolecularFeature C10 H15 N3 O8 3 Crenatine A Crenatine A [ C34 H40 N4 O4, overall=88.55, db=88.55, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A - 568.3064 0.846 88.55 C10002 (567.2991, 7221.51)(568.3021, 2584.89)(569.3031, 967.17) FindByMolecularFeature C34 H40 N4 O4 3 Crenatine A -0.89433336 Crenatine A [ C34 H40 N4 O4, overall=84.44, db=84.44, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A -0.89433336 - 568.3061 0.89433336 84.44 C10002 (567.2988, 4639.47)(568.3023, 1677.1)(569.3029, 748.59) FindByMolecularFeature C34 H40 N4 O4 3 Crenatine A -1.007 Crenatine A [ C34 H40 N4 O4, overall=51.46, db=51.46, CAS ID=52801-20-4, KEGG ID=C10002, METLIN ID=68081 ] 52801-20-4 Crenatine A -1.007 - 568.3055 1.007 51.46 C10002 (567.2983, 2718.6)(568.3029, 869.87)(569.3113, 1234.19) FindByMolecularFeature C34 H40 N4 O4 3 Cyclic 2,3-bisphospho-D-glycerate Cyclic 2,3-bisphospho-D-glycerate [ C3 H6 O9 P2, overall=54.98, db=54.98, KEGG ID=C06189, METLIN ID=66351 ] Cyclic 2,3-bisphospho-D-glycerate - 247.9474 1.1936667 54.98 C06189 (246.9402, 4497.76)(247.9442, 3104.91) FindByMolecularFeature C3 H6 O9 P2 3 Deacetoxy(7)-7-Oxokhivorinic Acid Deacetoxy(7)-7-Oxokhivorinic Acid [ C27 H36 O10, overall=61.32, db=61.32, CAS ID=, METLIN ID=43753 ] Deacetoxy(7)-7-Oxokhivorinic Acid - 566.2358 0.83599997 61.32 (565.2285, 4002.19)(566.2378, 1608.88)(567.2381, 923.41) FindByMolecularFeature C27 H36 O10 3 Deuteroporphyrin IX Deuteroporphyrin IX [ C30 H30 N4 O4, overall=45.52, db=45.52, CAS ID=448-65-7, METLIN ID=5561, HMP ID=HMDB00579 ] 448-65-7 Deuteroporphyrin IX - 510.226 1.4753333 45.52 (545.1911, 782.34)(509.2187, 2331.69)(510.223, 780.92)(511.2121, 796.63) FindByMolecularFeature C30 H30 N4 O4 3 HMDB00579 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) [ C36 H62 O5, overall=29.89, db=29.89, METLIN ID=58712, HMP ID=HMDB07077 ] DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) - 574.4591 1.1006666 29.89 (573.4512, 2113.28)(574.4672, 910.07)(575.4671, 1316.08) FindByMolecularFeature C36 H62 O5 3 HMDB07077 DG(18:3(9Z,12Z,15Z)/15:0/0:0) DG(18:3(9Z,12Z,15Z)/15:0/0:0) [ C36 H64 O5, overall=61.61, db=61.61, METLIN ID=58852, HMP ID=HMDB07300 ] DG(18:3(9Z,12Z,15Z)/15:0/0:0) - 576.4748 1.0946666 61.61 (575.4663, 5692.59)(576.4703, 2463.96)(577.4817, 2903.13) FindByMolecularFeature C36 H64 O5 3 HMDB07300 Diethyl Oxalpropionate Diethyl Oxalpropionate [ C9 H14 O5, overall=86.66, db=86.66, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate - 202.0843 1.816 86.66 C04067 (201.077, 33080.71)(202.0807, 2986.77) FindByMolecularFeature C9 H14 O5 3 Diethyl Oxalpropionate -2.398 Diethyl Oxalpropionate [ C9 H14 O5, overall=99.49, db=99.49, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -2.398 - 202.0841 2.398 99.49 C04067 (201.0768, 143585.45)(202.0804, 13993.89)(203.0856, 2490.25) FindByMolecularFeature C9 H14 O5 3 Dihydroartemisinin -1.3089999 Dihydroartemisinin [ C15 H24 O5, overall=79.84, db=79.84, CAS ID=71939-50-9, METLIN ID=1119 ] 71939-50-9 Dihydroartemisinin -1.3089999 - 284.1621 1.3089999 79.84 (283.1546, 3001.54)(284.1578, 636.58)(329.1572, 822.21) FindByMolecularFeature C15 H24 O5 3 Dinoflagellate luciferin -1.104 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=66.28, db=66.28, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin -1.104 - 588.2949 1.104 66.28 C19704 (587.2876, 2729.26)(588.2905, 1323.51) FindByMolecularFeature C33 H40 N4 O6 3 Dioxacarb Dioxacarb [ C11 H13 N O4, overall=52.65, db=52.65, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb - 223.0847 2.0743334 52.65 C18953 (258.0545, 680.7)(222.0774, 6170.87)(223.0732, 1453.7) FindByMolecularFeature C11 H13 N O4 3 DL-Glycerol 1-phosphate DL-Glycerol 1-phosphate [ C3 H9 O6 P, overall=59.56, db=59.56, CAS ID=57-03-4, KEGG ID=C03189, METLIN ID=65927 ] 57-03-4 DL-Glycerol 1-phosphate - 172.0115 2.1713333 59.56 C03189 (171.0042, 1965.85)(172.0162, 580.47)(173.0098, 735.71)(231.0294, 1559.07) FindByMolecularFeature C3 H9 O6 P 3 Endothal -1.089 Endothal [ C8 H10 O5, overall=79.38, db=79.38, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.089 - 186.0521 1.089 79.38 C18724 (185.0456, 6646.22)(186.0503, 851.68) FindByMolecularFeature C8 H10 O5 3 Formimino-L-glutamic acid Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=87.36, db=87.36, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ] 816-90-0 Formimino-L-glutamic acid - 174.0642 1.7736667 87.36 C00439 (173.0569, 21675.03)(174.0597, 1749.28) FindByMolecularFeature C6 H10 N2 O4 3 Formimino-L-glutamic acid -1.8066667 Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=87.11, db=87.11, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ] 816-90-0 Formimino-L-glutamic acid -1.8066667 - 174.0642 1.8066667 87.11 C00439 (173.057, 26202.68)(174.0595, 2114.49) FindByMolecularFeature C6 H10 N2 O4 3 Ganglioside GM2 (d18:1/14:0) Ganglioside GM2 (d18:1/14:0) [ C64 H114 N2 O26, overall=47.51, db=47.51, METLIN ID=62611, HMP ID=HMDB11909 ] Ganglioside GM2 (d18:1/14:0) - 1386.7905 2.2703335 47.51 (1385.7806, 827.76)(1386.7917, 940.26)(1387.7753, 1010.57)(1388.7712, 803.13) FindByMolecularFeature C64 H114 N2 O26 3 HMDB11909 gibberellin A2 O-beta-D-glucoside gibberellin A2 O-beta-D-glucoside [ C25 H36 O11, overall=46.90, db=46.90, METLIN ID=53650 ] gibberellin A2 O-beta-D-glucoside - 558.2289 1.1186666 46.9 (557.2217, 2869.27)(558.2209, 999.55) FindByMolecularFeature C25 H36 O11 3 GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) [ C62 H114 N2 O18, overall=21.53, db=21.53, Lipid ID=LMSP0508AA07, METLIN ID=56035 ] GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z)) - 1174.8073 5.715 21.53 (1173.7999, 3094.53)(1174.782, 1926.44) FindByMolecularFeature C62 H114 N2 O18 3 LMSP0508AA07 Gln Gln Trp Gln Gln Trp [ C21 H28 N6 O6, overall=59.06, db=59.06, METLIN ID=19496 ] Gln Gln Trp - 506.2104 1.3906666 59.06 (505.2031, 2972.0)(506.2071, 1147.54) FindByMolecularFeature C21 H28 N6 O6 3 Gln Pro Trp Gln Pro Trp [ C21 H27 N5 O5, overall=73.25, db=73.25, METLIN ID=22225 ] Gln Pro Trp - 429.1992 1.3313333 73.25 (428.192, 5693.96)(429.1951, 1566.59) FindByMolecularFeature C21 H27 N5 O5 3 Glucoarabin Glucoarabin [ C17 H33 N O10 S3, overall=62.34, db=62.34, KEGG ID=C17272, METLIN ID=71618 ] Glucoarabin - 553.1337 1.311 62.34 C17272 (552.1266, 5672.7)(553.1318, 1740.22)(554.1241, 4871.4)(555.1297, 1544.1)(556.1216, 1775.18) FindByMolecularFeature C17 H33 N O10 S3 3 Glucoheptonic acid Glucoheptonic acid [ C7 H14 O8, overall=47.19, db=47.19, CAS ID=23351-51-1, METLIN ID=3365 ] 23351-51-1 Glucoheptonic acid - 226.0685 2.8263333 47.19 (511.1463, 879.93)(261.0395, 1067.0)(225.0619, 3914.55) FindByMolecularFeature C7 H14 O8 3 Glu-P-2 -2.215 Glu-P-2 [ C10 H8 N4, overall=76.45, db=76.45, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 -2.215 - 230.0794 2.215 76.45 C19245 (229.0721, 11397.47)(230.0757, 2086.14) FindByMolecularFeature C10 H8 N4 3 Glyburide Glyburide [ C23 H28 Cl N3 O5 S, overall=69.27, db=69.27, CAS ID=10238-21-8, KEGG ID=C07022, METLIN ID=3129 ] 10238-21-8 Glyburide - 493.1437 1.474 69.27 C07022 (492.1359, 6833.59)(493.1407, 1947.87)(494.1326, 1117.76) FindByMolecularFeature C23 H28 Cl N3 O5 S 3 Granisetron metabolite 3 Granisetron metabolite 3 [ C18 H24 N4 O2, overall=70.55, db=70.55, CAS ID=, METLIN ID=3147 ] Granisetron metabolite 3 - 328.191 2.4193332 70.55 (327.1842, 4091.34)(328.1749, 632.08)(373.1867, 738.45) FindByMolecularFeature C18 H24 N4 O2 3 Grepafloxacin glucuronide Grepafloxacin glucuronide [ C25 H30 F N3 O9, overall=64.51, db=64.51, KEGG ID=C11597, METLIN ID=69120 ] Grepafloxacin glucuronide - 595.2179 1.026 64.51 C11597 (594.2106, 3435.05)(595.217, 1780.13)(596.2148, 4582.65)(597.2226, 1785.54)(598.2231, 1991.88) FindByMolecularFeature C25 H30 F N3 O9 3 Hallactone A Hallactone A [ C19 H22 O6, overall=66.76, db=66.76, CAS ID=41787-72-8, KEGG ID=C09104, METLIN ID=67430 ] 41787-72-8 Hallactone A - 346.1404 1.6126666 66.76 C09104 (345.1336, 3231.28)(346.1378, 1045.75) FindByMolecularFeature C19 H22 O6 3 Hippeastrine Hippeastrine [ C17 H17 N O5, overall=79.00, db=79.00, CAS ID=477-17-8, KEGG ID=C08528, METLIN ID=67045 ] 477-17-8 Hippeastrine - 361.1163 1.099 79 C08528 (360.1091, 5065.49)(361.1112, 1224.53) FindByMolecularFeature C17 H17 N O5 3 His Lys His His Lys His [ C18 H28 N8 O4, overall=44.16, db=44.16, METLIN ID=22932 ] His Lys His - 466.2261 1.3316666 44.16 (465.2188, 1676.19)(466.2293, 765.3)(467.2184, 815.0) FindByMolecularFeature C18 H28 N8 O4 3 Hypoxanthine Hypoxanthine [ C5 H4 N4 O, overall=43.73, db=43.73, CAS ID=68-94-0, KEGG ID=C00262, METLIN ID=83, HMP ID=HMDB00157 ] 68-94-0 Hypoxanthine - 136.0386 3.0043333 43.73 C00262 (135.0313, 4291.81)(136.0393, 1000.71) FindByMolecularFeature C5 H4 N4 O 3 HMDB00157 Indole-3-carboxaldehyde -1.6016666 Indole-3-carboxaldehyde [ C9 H7 N O, overall=64.88, db=64.88, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde -1.6016666 - 145.0527 1.6016666 64.88 C08493 (144.0455, 5624.07)(145.049, 1294.71) FindByMolecularFeature C9 H7 N O 3 Inuline Inuline [ C32 H46 N2 O8, overall=62.67, db=62.67, CAS ID=22413-78-1, KEGG ID=C08659, METLIN ID=67094 ] 22413-78-1 Inuline - 632.3328 2.121 62.67 C08659 (631.3256, 1834.43)(632.3301, 940.73)(633.3244, 918.41) FindByMolecularFeature C32 H46 N2 O8 3 Isatin Isatin [ C8 H5 N O2, overall=80.33, db=80.33, CAS ID=91-56-5, KEGG ID=C11129, METLIN ID=68870 ] 91-56-5 Isatin - 147.0323 2.0939999 80.33 C11129 (146.0252, 4462.92)(206.0461, 11914.75)(207.0489, 1938.6) FindByMolecularFeature C8 H5 N O2 3 Isocaespitol Isocaespitol [ C15 H25 Br2 Cl O2, overall=69.78, db=69.78, CAS ID=53915-39-2, KEGG ID=C17112, METLIN ID=71571 ] 53915-39-2 Isocaespitol - 475.9978 1.4256667 69.78 C17112 (474.9905, 7989.18)(475.9928, 3360.84)(476.9878, 9807.78)(477.9895, 2674.88)(478.9847, 5372.13) FindByMolecularFeature C15 H25 Br2 Cl O2 3 Lamioside Lamioside [ C18 H28 O11, overall=62.34, db=62.34, KEGG ID=C11645, METLIN ID=41163 ] Lamioside - 240.0916 0.9086667 62.34 C11645 (479.1767, 3705.11)(480.1789, 924.21)(481.1757, 749.12)(239.085, 2993.34)(240.0782, 1390.02) FindByMolecularFeature C18 H28 O11 3 Leucyl-leucine Leucyl-leucine [ C12 H24 N2 O3, overall=71.43, db=71.43, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine - 244.1787 5.6866665 71.43 C11332 (243.1714, 9221.35)(244.176, 2012.76) FindByMolecularFeature C12 H24 N2 O3 3 Leukotriene F4 Leukotriene F4 [ C28 H44 N2 O8 S, overall=64.91, db=64.91, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 - 628.3021 1.448 64.91 C06462 (627.2948, 14726.9)(628.2977, 5818.54)(629.2943, 6421.11)(630.2954, 1905.27) FindByMolecularFeature C28 H44 N2 O8 S 3 HMDB06465 LMFA03020009 L-prolyl-L-glycine L-prolyl-L-glycine [ C7 H12 N2 O3, overall=85.38, db=85.38, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine - 172.0848 5.3700004 85.38 (171.0778, 16245.81)(172.0811, 1699.55) FindByMolecularFeature C7 H12 N2 O3 3 HMDB11178 Luteolin 5,3'-dimethyl ether Luteolin 5,3'-dimethyl ether [ C17 H14 O6, overall=60.33, db=60.33, Lipid ID=LMPK12110967, METLIN ID=49395 ] Luteolin 5,3'-dimethyl ether - 314.0782 2.167 60.33 (313.0713, 2223.27)(359.0762, 2588.66)(360.0832, 709.44)(361.0864, 513.03) FindByMolecularFeature C17 H14 O6 3 LMPK12110967 Makisterone A -1.456 Makisterone A [ C28 H46 O7, overall=53.44, db=53.44, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A -1.456 - 494.3234 1.456 53.44 C16874 (493.315, 1984.94)(494.3197, 1257.45) FindByMolecularFeature C28 H46 O7 3 Mefloquine Mefloquine [ C17 H16 F6 N2 O, overall=61.40, db=61.40, CAS ID=53230-10-7, KEGG ID=C07633, METLIN ID=1104 ] 53230-10-7 Mefloquine - 378.1157 6.0563335 61.4 C07633 (377.1085, 10583.78)(378.1131, 2078.9)(379.1203, 2370.67)(380.1279, 528.17)(437.1295, 10572.89)(438.1339, 2191.82)(439.1368, 986.3) FindByMolecularFeature C17 H16 F6 N2 O 3 Methasulfocarb Methasulfocarb [ C9 H11 N O4 S2, overall=37.12, db=37.12, CAS ID=66952-49-6, KEGG ID=C18746, METLIN ID=72520 ] 66952-49-6 Methasulfocarb - 261.0151 2.2626667 37.12 C18746 (260.0074, 10325.63)(306.0129, 762.05) FindByMolecularFeature C9 H11 N O4 S2 3 Methylprednisolone succinate Methylprednisolone succinate [ C26 H34 O8, overall=98.20, db=98.20, CAS ID=2921-57-5, KEGG ID=C07907, METLIN ID=1235 ] 2921-57-5 Methylprednisolone succinate - 474.2248 1.4923334 98.2 C07907 (473.2176, 33716.73)(474.2208, 8963.5)(475.2232, 2066.96) FindByMolecularFeature C26 H34 O8 3 MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0) MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0) [ C21 H34 O4, overall=65.35, db=65.35, METLIN ID=62325, HMP ID=HMDB11541 ] MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0) - 350.2485 0.81400007 65.35 (349.2412, 6590.74)(350.2449, 1398.11) FindByMolecularFeature C21 H34 O4 3 HMDB11541 MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr [ C32 H42 O3, overall=34.87, db=34.87, Lipid ID=LMST03020510, METLIN ID=42439 ] MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr - 474.3097 2.127 34.87 (473.3037, 4385.2)(474.3069, 1240.52)(475.3011, 1433.75) FindByMolecularFeature C32 H42 O3 3 LMST03020510 N(alpha)-gamma-L-Glutamylhistamine N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=42.19, db=42.19, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine - 240.1208 3.268 42.19 C04138 (275.0896, 840.94)(239.1138, 1967.68) FindByMolecularFeature C10 H16 N4 O3 3 Nonate -1.7033333 Nonate [ C9 H16 O4, overall=87.01, db=87.01, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate -1.7033333 - 188.1049 1.7033333 87.01 (187.0977, 30146.73)(188.1008, 2757.62) FindByMolecularFeature C9 H16 O4 3 HMDB11717 Norbormide Norbormide [ C33 H25 N3 O3, overall=59.87, db=59.87, CAS ID=991-42-4, KEGG ID=C19139, METLIN ID=72880 ] 991-42-4 Norbormide - 511.1916 1.3356667 59.87 C19139 (510.1852, 1702.2)(511.1886, 1029.1)(512.1795, 1359.72) FindByMolecularFeature C33 H25 N3 O3 3 Okanin Okanin [ C15 H12 O6, overall=56.60, db=56.60, Lipid ID=LMPK12120181, KEGG ID=C08724, METLIN ID=51985 ] Okanin - 288.0631 2.1676667 56.6 C08724 (287.0558, 5540.99)(288.0703, 862.35)(289.055, 919.33)(333.06, 963.84) FindByMolecularFeature C15 H12 O6 3 LMPK12120181 Oligomycin B Oligomycin B [ C45 H72 O12, overall=55.45, db=55.45, CAS ID=11050-94-5, KEGG ID=C11312, METLIN ID=68982 ] 11050-94-5 Oligomycin B - 864.5289 1.3390001 55.45 C11312 (863.5196, 1418.62)(864.5251, 753.59)(865.526, 872.07) FindByMolecularFeature C45 H72 O12 3 Orotidine -2.288 Orotidine [ C10 H12 N2 O8, overall=59.57, db=59.57, CAS ID=314-50-1, KEGG ID=C01103, METLIN ID=5754, HMP ID=HMDB00788 ] 314-50-1 Orotidine -2.288 - 334.066 2.288 59.57 C01103 (333.0587, 7118.83)(334.0624, 1083.71)(335.056, 2705.38)(336.0594, 268.08) FindByMolecularFeature C10 H12 N2 O8 3 HMDB00788 Otonecine Otonecine [ C9 H15 N O3, overall=30.22, db=30.22, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine - 185.1056 2.2643335 30.22 C10356 (184.0986, 3036.04)(185.1113, 739.6)(244.1184, 808.45) FindByMolecularFeature C9 H15 N O3 3 Oxaloglutarate -2.0813334 Oxaloglutarate [ C7 H8 O7, overall=42.37, db=42.37, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ] Oxaloglutarate -2.0813334 - 204.0279 2.0813334 42.37 C05533 (238.9947, 597.76)(203.0208, 2266.82)(249.0293, 1256.98) FindByMolecularFeature C7 H8 O7 3 PA(20:1(11Z)/0:0) PA(20:1(11Z)/0:0) [ C23 H45 O7 P, overall=61.49, db=61.49, Lipid ID=LMGP10050026, METLIN ID=82345 ] PA(20:1(11Z)/0:0) - 464.2932 1.3436667 61.49 (463.286, 3064.36)(464.2879, 1181.16)(465.2859, 2552.32) FindByMolecularFeature C23 H45 O7 P 3 LMGP10050026 Patulin -1.6636667 Patulin [ C7 H6 O4, overall=67.59, db=67.59, CAS ID=149-29-1, KEGG ID=C16748, METLIN ID=71308 ] 149-29-1 Patulin -1.6636667 - 154.025 1.6636667 67.59 C16748 (307.0474, 699.25)(188.9932, 1404.89)(153.0174, 3178.88)(154.0205, 321.13) FindByMolecularFeature C7 H6 O4 3 p-Cresol sulfate -2.4483335 p-Cresol sulfate [ C7 H8 O3 S, overall=47.50, db=47.50, CAS ID=3233-58-7, KEGG ID=C06677, METLIN ID=62391, HMP ID=HMDB11635 ] 3233-58-7 p-Cresol sulfate -2.4483335 - 218.023 2.4483335 47.5 C06677 (217.0156, 4319.34)(218.0267, 1329.9)(219.0211, 1409.13) FindByMolecularFeature C7 H8 O3 S 3 HMDB11635 Pendimethalin Pendimethalin [ C13 H19 N3 O4, overall=51.48, db=51.48, CAS ID=40487-42-1, KEGG ID=C11019, METLIN ID=68776 ] 40487-42-1 Pendimethalin - 281.1367 2.11 51.48 C11019 (316.1026, 614.02)(280.1295, 2630.13)(281.1358, 1162.61) FindByMolecularFeature C13 H19 N3 O4 3 PG(14:0/0:0)[U] PG(14:0/0:0)[U] [ C20 H41 O9 P, overall=62.17, db=62.17, Lipid ID=LMGP04050001, METLIN ID=40873 ] PG(14:0/0:0)[U] - 456.2481 1.1826668 62.17 (455.2405, 3595.75)(456.2443, 1334.86) FindByMolecularFeature C20 H41 O9 P 3 LMGP04050001 PG(O-16:0/13:0) PG(O-16:0/13:0) [ C35 H71 O9 P, overall=62.75, db=62.75, Lipid ID=LMGP04020002, METLIN ID=79813 ] PG(O-16:0/13:0) - 712.4909 1.3246666 62.75 (711.4826, 3800.17)(712.4873, 1841.85) FindByMolecularFeature C35 H71 O9 P 3 LMGP04020002 PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C44 H79 O9 P, overall=51.77, db=51.77, Lipid ID=LMGP04020085, METLIN ID=79896 ] PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z)) - 842.5706 1.7363333 51.77 (841.5633, 2346.85)(842.5666, 1360.47) FindByMolecularFeature C44 H79 O9 P 3 LMGP04020085 PGD2-dihydroxypropanylamine -1.5306667 PGD2-dihydroxypropanylamine [ C23 H39 N O6, overall=73.10, db=73.10, Lipid ID=LMFA03010191, METLIN ID=74969 ] PGD2-dihydroxypropanylamine -1.5306667 - 471.2831 1.5306667 73.1 (470.2758, 6090.9)(471.2787, 2070.17) FindByMolecularFeature C23 H39 N O6 3 LMFA03010191 Phenmedipham Phenmedipham [ C16 H16 N2 O4, overall=73.25, db=73.25, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ] 13684-63-4 Phenmedipham - 300.1106 1.4573332 73.25 C18420 (299.1036, 6360.12)(300.1072, 1707.9) FindByMolecularFeature C16 H16 N2 O4 3 Phenyl glucuronide -1.4233333 Phenyl glucuronide [ C12 H14 O7, overall=71.96, db=71.96, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide -1.4233333 - 270.0748 1.4233333 71.96 (269.0675, 3493.88)(270.0702, 727.31) FindByMolecularFeature C12 H14 O7 3 Physovenine Physovenine [ C14 H18 N2 O3, overall=81.69, db=81.69, CAS ID=6091-05-0, KEGG ID=C09232, METLIN ID=67539 ] 6091-05-0 Physovenine - 322.1524 2.2523334 81.69 C09232 (321.1456, 4970.13)(322.1485, 1110.0) FindByMolecularFeature C14 H18 N2 O3 3 PI(17:1(9Z)/0:0) PI(17:1(9Z)/0:0) [ C26 H49 O12 P, overall=60.27, db=60.27, Lipid ID=LMGP06050032, METLIN ID=81197 ] PI(17:1(9Z)/0:0) - 630.3035 1.4703332 60.27 (629.2963, 4645.88)(630.3002, 2244.89)(631.2893, 2132.68) FindByMolecularFeature C26 H49 O12 P 3 LMGP06050032 Picolinic acid Picolinic acid [ C6 H5 N O2, overall=80.69, db=80.69, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ] 98-98-6 Picolinic acid - 123.0321 4.067 80.69 C10164 (122.0248, 7590.22)(123.0274, 878.37) FindByMolecularFeature C6 H5 N O2 3 p-Phenetidine -2.8149998 p-Phenetidine [ C8 H11 N O, overall=47.11, db=47.11, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -2.8149998 - 137.084 2.8149998 47.11 (319.1646, 828.35)(136.0765, 2967.71)(182.0823, 2651.28) FindByMolecularFeature C8 H11 N O 3 Prasterone sulfate -0.908 Prasterone sulfate [ C19 H28 O5 S, overall=71.69, db=71.69, CAS ID=78590-17-7, KEGG ID=C04555, METLIN ID=34483, HMP ID=HMDB01032 ] 78590-17-7 Prasterone sulfate -0.908 - 428.187 0.908 71.69 C04555 (427.1798, 5302.61)(428.1823, 1275.35) FindByMolecularFeature C19 H28 O5 S 3 HMDB01032 Precorrin 1 -6.5553336 Precorrin 1 [ C41 H46 N4 O16, overall=87.95, db=87.95, KEGG ID=C15527, METLIN ID=70955 ] Precorrin 1 -6.5553336 - 850.2924 6.5553336 87.95 C15527 (885.2593, 846.55)(849.2853, 3847.75)(850.2879, 1518.31)(851.2902, 685.91)(895.2907, 3224.25)(896.2933, 1336.91) FindByMolecularFeature C41 H46 N4 O16 3 Premithramycin A2' Premithramycin A2' [ C33 H38 O15, overall=67.18, db=67.18, CAS ID=, KEGG ID=C12385, METLIN ID=63781 ] Premithramycin A2' - 734.2449 6.0570006 67.18 C12385 (733.2376, 6002.89)(734.2418, 1607.46)(735.2475, 813.68) FindByMolecularFeature C33 H38 O15 3 Proacacipetalin Proacacipetalin [ C11 H17 N O6, overall=49.32, db=49.32, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ] 66871-89-4 Proacacipetalin - 305.1112 1.524 49.32 C08338 (304.1039, 3240.0)(305.1034, 1112.26) FindByMolecularFeature C11 H17 N O6 3 Promacyl Promacyl [ C16 H23 N O3, overall=86.50, db=86.50, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl - 277.1677 1.2556667 86.5 C18955 (276.1605, 7622.11)(277.1637, 1349.0) FindByMolecularFeature C16 H23 N O3 3 Propoxur Propoxur [ C11 H15 N O3, overall=62.80, db=62.80, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur - 209.1049 1.0743333 62.8 C14334 (417.2013, 1168.28)(208.0976, 7243.5)(209.0993, 1716.16) FindByMolecularFeature C11 H15 N O3 3 Proscillaridin A -0.99600005 Proscillaridin A [ C30 H42 O8, overall=68.68, db=68.68, Lipid ID=LMST01130008, KEGG ID=C12816, METLIN ID=57800 ] Proscillaridin A -0.99600005 - 530.2903 0.99600005 68.68 C12816 (529.283, 2314.39)(530.2858, 769.93) FindByMolecularFeature C30 H42 O8 3 LMST01130008 Protionamide Protionamide [ C9 H12 N2 S, overall=45.63, db=45.63, CAS ID=14222-60-7, KEGG ID=C12595, METLIN ID=2179 ] 14222-60-7 Protionamide - 226.0762 1.0496668 45.63 C12595 (451.1456, 1850.96)(225.0697, 2589.67) FindByMolecularFeature C9 H12 N2 S 3 PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C50 H74 N O10 P, overall=56.05, db=56.05, Lipid ID=LMGP01030017, METLIN ID=76478 ] PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - 879.5075 1.3413334 56.05 (878.5002, 2536.55)(879.5019, 1899.39) FindByMolecularFeature C50 H74 N O10 P 3 LMGP01030017 PS(O-18:0/17:0) PS(O-18:0/17:0) [ C41 H82 N O9 P, overall=62.13, db=62.13, Lipid ID=LMGP03020024, METLIN ID=78671 ] PS(O-18:0/17:0) - 809.5798 1.1086667 62.13 (808.5725, 2705.32)(809.5749, 1426.68) FindByMolecularFeature C41 H82 N O9 P 3 LMGP03020024 Quetiapine Quetiapine [ C21 H25 N3 O2 S, overall=76.59, db=76.59, CAS ID=111974-69-7, KEGG ID=C07397, METLIN ID=58287, HMP ID=HMDB05021 ] 111974-69-7 Quetiapine - 383.1689 1.8556666 76.59 C07397 (382.1616, 7250.69)(383.1675, 1884.94)(384.1612, 667.6) FindByMolecularFeature C21 H25 N3 O2 S 3 HMDB05021 Scutellarein 4'-methyl ether -2.158 Scutellarein 4'-methyl ether [ C16 H12 O6, overall=30.03, db=30.03, Lipid ID=LMPK12111162, METLIN ID=49587 ] Scutellarein 4'-methyl ether -2.158 - 300.0609 2.158 30.03 (299.0567, 2551.9)(300.0689, 863.18)(301.0664, 649.99)(359.0748, 3629.73)(360.0794, 817.98)(361.0737, 1295.09) FindByMolecularFeature C16 H12 O6 3 LMPK12111162 Secogalioside Secogalioside [ C17 H24 O12, overall=82.05, db=82.05, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ] 61774-57-0 Secogalioside - 466.1323 0.9376667 82.05 C11674 (465.125, 18103.55)(466.1281, 4546.9)(467.1268, 2373.84) FindByMolecularFeature C17 H24 O12 3 Ser-Ser-OH -2.1706667 Ser-Ser-OH [ C12 H14 N2 O8, overall=62.93, db=62.93, METLIN ID=65143 ] Ser-Ser-OH -2.1706667 - 360.0818 2.1706667 62.93 (359.0745, 4417.95)(360.0767, 900.11)(361.0722, 974.36) FindByMolecularFeature C12 H14 N2 O8 3 Ser-Ser-OH -3.3636665 Ser-Ser-OH [ C12 H14 N2 O8, overall=62.30, db=62.30, METLIN ID=65143 ] Ser-Ser-OH -3.3636665 - 360.0819 3.3636665 62.3 (359.075, 3789.92)(360.0775, 809.12)(361.0735, 1415.01) FindByMolecularFeature C12 H14 N2 O8 3 Shihunine -3.577 Shihunine [ C12 H13 N O2, overall=80.37, db=80.37, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ] 12/3/4031 Shihunine -3.577 - 249.1002 3.577 80.37 C10615 (248.0925, 7689.57)(249.0964, 1485.89) FindByMolecularFeature C12 H13 N O2 3 SN38 glucuronide SN38 glucuronide [ C28 H28 N2 O11, overall=29.39, db=29.39, KEGG ID=C11376, METLIN ID=69024 ] SN38 glucuronide - 568.1734 1.1073333 29.39 C11376 (567.1667, 1709.84)(568.1703, 818.49)(569.1663, 591.08)(613.173, 2044.25)(614.1699, 740.18)(615.183, 758.26) FindByMolecularFeature C28 H28 N2 O11 3 Steryl sulfate -1.1473333 Steryl sulfate [ C17 H28 O4 S, overall=65.52, db=65.52, KEGG ID=C02195, METLIN ID=65725 ] Steryl sulfate -1.1473333 - 388.1912 1.1473333 65.52 C02195 (387.1842, 4072.16)(388.1871, 1214.11) FindByMolecularFeature C17 H28 O4 S 3 Stigmatellin A Stigmatellin A [ C30 H42 O7, overall=49.43, db=49.43, CAS ID=91682-96-1, KEGG ID=C12148, METLIN ID=69323 ] 91682-96-1 Stigmatellin A - 514.2952 1.0146667 49.43 C12148 (513.2882, 2975.7)(514.2938, 1278.16) FindByMolecularFeature C30 H42 O7 3 Sulfacetamide Sulfacetamide [ C8 H10 N2 O3 S, overall=66.99, db=66.99, CAS ID=144-80-9, KEGG ID=C08051, METLIN ID=2527 ] 144-80-9 Sulfacetamide - 260.0477 2.764 66.99 C08051 (259.04, 3540.31)(260.0428, 984.11)(261.0395, 1180.06) FindByMolecularFeature C8 H10 N2 O3 S 3 Sulfacetamide -2.8153334 Sulfacetamide [ C8 H10 N2 O3 S, overall=64.01, db=64.01, CAS ID=144-80-9, KEGG ID=C08051, METLIN ID=2527 ] 144-80-9 Sulfacetamide -2.8153334 - 260.0475 2.8153334 64.01 C08051 (259.0401, 2744.66)(260.0443, 878.49)(261.0385, 1466.24) FindByMolecularFeature C8 H10 N2 O3 S 3 Sulfamerazine Sulfamerazine [ C11 H12 N4 O2 S, overall=25.84, db=25.84, CAS ID=127-79-7, METLIN ID=44260 ] 127-79-7 Sulfamerazine - 264.0652 2.8233335 25.84 (263.0581, 1986.96)(309.0628, 1855.17) FindByMolecularFeature C11 H12 N4 O2 S 3 Tartrazine Tartrazine [ C16 H12 N4 O9 S2, overall=47.95, db=47.95, CAS ID=1934-21-0, KEGG ID=C07574, METLIN ID=66687 ] 1934-21-0 Tartrazine - 514.008 1.427 47.95 C07574 (513.0008, 3548.15)(514.013, 1602.49) FindByMolecularFeature C16 H12 N4 O9 S2 3 Thioacetate Thioacetate [ C2 H4 O S, overall=65.07, db=65.07, CAS ID=507-09-5, KEGG ID=C01857, METLIN ID=65663 ] 507-09-5 Thioacetate - 75.9981 1.0303334 65.07 C01857 (74.9908, 14036.01)(75.9908, 1144.95) FindByMolecularFeature C2 H4 O S 3 Thiodiacetic acid sulfoxide -2.8123333 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=76.03, db=76.03, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -2.8123333 - 226.0149 2.8123333 76.03 C14873 (225.0076, 11637.16)(226.0109, 949.56) FindByMolecularFeature C4 H6 O5 S 3 Todralazine Todralazine [ C11 H12 N4 O2, overall=67.80, db=67.80, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine - 232.0949 6.0606666 67.8 (231.0876, 5053.64)(232.0897, 1080.46)(277.0922, 1138.68) FindByMolecularFeature C11 H12 N4 O2 3 Toxoflavine Toxoflavine [ C7 H7 N5 O2, overall=76.19, db=76.19, CAS ID=84-82-2, KEGG ID=C16789, METLIN ID=71343 ] 84-82-2 Toxoflavine - 193.0601 2.4176667 76.19 C16789 (431.1155, 773.81)(192.053, 8784.32)(193.0556, 1153.02)(194.0533, 800.59)(252.0783, 1063.27) FindByMolecularFeature C7 H7 N5 O2 3 trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397 trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane [ C22 H28 Cl2 N2, overall=63.03, db=63.03, METLIN ID=6027, HMP ID=HMDB01133 ] trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397 - 390.166 2.397 63.03 (389.1587, 6102.67)(390.16, 1410.57)(391.1555, 2830.12)(392.154, 313.97) FindByMolecularFeature C22 H28 Cl2 N2 3 HMDB01133 TRIBOA TRIBOA [ C8 H7 N O5, overall=82.84, db=82.84, KEGG ID=C15771, METLIN ID=71098 ] TRIBOA - 197.0324 0.92 82.84 C15771 (196.0252, 41837.47)(197.0286, 5403.69) FindByMolecularFeature C8 H7 N O5 3 Trp Val Ala Trp Val Ala [ C19 H26 N4 O4, overall=69.60, db=69.60, METLIN ID=23102 ] Trp Val Ala - 374.1933 1.5923333 69.6 (373.186, 4006.87)(374.1881, 981.97) FindByMolecularFeature C19 H26 N4 O4 3 Trp-HoPhe-OH Trp-HoPhe-OH [ C27 H25 N3 O6, overall=69.80, db=69.80, METLIN ID=65352 ] Trp-HoPhe-OH - 547.1948 3.4689999 69.8 (546.1869, 3526.2)(547.1901, 1337.3) FindByMolecularFeature C27 H25 N3 O6 3 TXB2 TXB2 [ C20 H34 O6, overall=66.21, db=66.21, Lipid ID=LMFA03030002, CAS ID=54397-85-2, KEGG ID=C05963, METLIN ID=422, HMP ID=HMDB03252 ] 54397-85-2 TXB2 - 370.2332 1.3716666 66.21 C05963 (739.4588, 1012.94)(740.4604, 805.8)(369.2276, 2270.85)(370.2304, 762.87)(415.2324, 833.13) FindByMolecularFeature C20 H34 O6 3 HMDB03252 LMFA03030002 Tyr Tyr Trp Tyr Tyr Trp [ C29 H30 N4 O6, overall=64.83, db=64.83, METLIN ID=18778 ] Tyr Tyr Trp - 576.2235 1.0716667 64.83 (575.2163, 3061.73)(576.2174, 1308.33) FindByMolecularFeature C29 H30 N4 O6 3 Tyr Tyr Tyr Tyr Tyr Tyr [ C27 H29 N3 O7, overall=60.96, db=60.96, METLIN ID=16919 ] Tyr Tyr Tyr - 567.2245 1.1079999 60.96 (566.2172, 2459.56)(567.2215, 1408.75)(568.209, 822.86) FindByMolecularFeature C27 H29 N3 O7 3 Uracil mustard Uracil mustard [ C8 H11 Cl2 N3 O2, overall=50.44, db=50.44, CAS ID=66-75-1, KEGG ID=C11686, METLIN ID=69154 ] 66-75-1 Uracil mustard - 311.0435 1.1673334 50.44 C11686 (310.0362, 3289.98)(311.0427, 1160.96) FindByMolecularFeature C8 H11 Cl2 N3 O2 3 URB447 URB447 [ C25 H21 Cl N2 O, overall=47.82, db=47.82, CAS ID=1132922-57-6, METLIN ID=45509 ] 1132922-57-6 URB447 - 446.138 6.0559998 47.82 (445.1308, 2606.43)(446.1385, 721.28)(447.1172, 871.24) FindByMolecularFeature C25 H21 Cl N2 O 3 Val Val Val Val [ C10 H20 N2 O3, overall=80.27, db=80.27, METLIN ID=23988 ] Val Val - 216.1475 6.19 80.27 (215.1402, 6536.65)(216.1434, 1112.76) FindByMolecularFeature C10 H20 N2 O3 3 Valerosidatum -1.8356667 Valerosidatum [ C21 H34 O11, overall=53.10, db=53.10, KEGG ID=C17068, METLIN ID=71536 ] Valerosidatum -1.8356667 - 508.2139 1.8356667 53.1 C17068 (507.2066, 2578.72)(508.2134, 1364.65) FindByMolecularFeature C21 H34 O11 3 Verteporfin Verteporfin [ C41 H42 N4 O8, overall=55.39, db=55.39, CAS ID=, METLIN ID=43369 ] Verteporfin - 778.3268 1.0966667 55.39 (777.3195, 15110.34)(778.323, 5894.28)(779.3221, 3340.8) FindByMolecularFeature C41 H42 N4 O8 3 Xanthosine -2.0793333 Xanthosine [ C10 H12 N4 O6, overall=65.90, db=65.90, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine -2.0793333 - 284.0767 2.0793333 65.9 C01762 (283.0695, 2438.5)(284.0724, 931.94)(285.0707, 1377.46) FindByMolecularFeature C10 H12 N4 O6 3 HMDB00299 Zinnolide Zinnolide [ C15 H18 O5, overall=71.45, db=71.45, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ] 99257-12-2 Zinnolide - 324.1207 1.441 71.45 C09983 (323.1134, 4968.77)(324.1154, 1252.44) FindByMolecularFeature C15 H18 O5 3 Zygadenine -1.791 Zygadenine [ C27 H43 N O7, overall=63.17, db=63.17, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ] 545-45-9 Zygadenine -1.791 - 493.3015 1.791 63.17 C10831 (492.2942, 4343.65)(493.2984, 1593.37) FindByMolecularFeature C27 H43 N O7 3 (-)-Illudin M (-)-Illudin M [ C15 H20 O3, overall=50.04, db=50.04, KEGG ID=C09687, METLIN ID=53504 ] (-)-Illudin M - 294.1458 1.2605 50.04 C09687 (293.1386, 4382.36)(294.1427, 1339.13)(295.1361, 941.56) FindByMolecularFeature C15 H20 O3 2 (-)-menthyl beta-D-glucoside (-)-menthyl beta-D-glucoside [ C16 H30 O6, overall=85.21, db=85.21, KEGG ID=C03962, METLIN ID=53320 ] (-)-menthyl beta-D-glucoside - 318.2043 1.4995 85.21 C03962 (317.1971, 5928.75)(318.2, 1027.24) FindByMolecularFeature C16 H30 O6 2 (-)-Salvisyriacolide (-)-Salvisyriacolide [ C25 H40 O6, overall=75.44, db=75.44, METLIN ID=53744 ] (-)-Salvisyriacolide - 436.2824 3.258 75.44 (435.2751, 6080.65)(436.2785, 2040.93) FindByMolecularFeature C25 H40 O6 2 (+)-Columbianetin (+)-Columbianetin [ C14 H14 O4, overall=68.47, db=68.47, CAS ID=3804-70-4, KEGG ID=C19707, METLIN ID=73310 ] 3804-70-4 (+)-Columbianetin - 246.0914 2.3865 68.47 C19707 (245.0842, 10119.24)(246.0877, 1356.28) FindByMolecularFeature C14 H14 O4 2 (+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475 (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=82.75, db=82.75, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475 - 270.1465 1.3475 82.75 C04166 (269.1393, 7392.24)(270.1441, 1274.36) FindByMolecularFeature C13 H20 O3 2 (10S)-Juvenile hormone III acid diol (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=75.68, db=75.68, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol - 316.1884 1.3355 75.68 C16506 (315.1811, 3596.18)(316.1838, 874.22) FindByMolecularFeature C15 H26 O4 2 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=75.32, db=75.32, KEGG ID=C19831, METLIN ID=73385 ] (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379 - 201.064 1.379 75.32 C19831 (200.0567, 6658.66)(201.0597, 1077.25) FindByMolecularFeature C7 H9 N O3 2 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=99.28, db=99.28, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935 - 408.2871 1.6935 99.28 (815.5677, 15665.53)(816.5708, 7562.45)(817.5738, 2318.08)(443.2562, 31076.81)(444.2596, 8210.52)(445.2548, 10898.12)(446.2565, 3003.84)(407.2798, 215108.17)(408.2831, 57184.75)(409.2861, 10023.66)(410.2884, 1329.27)(453.2849, 13325.04)(454.2887, 4082.07)(455.2888, 1136.7) FindByMolecularFeature C24 H40 O5 2 (R)-(Homo)3-citrate (R)-(Homo)3-citrate [ C9 H14 O7, overall=45.40, db=45.40, KEGG ID=C16598, METLIN ID=71255 ] (R)-(Homo)3-citrate - 234.0742 1.065 45.4 C16598 (467.1402, 1499.12)(233.0674, 1664.9) FindByMolecularFeature C9 H14 O7 2 (R)-2,3-Dihydroxypropane-1-sulfonate -1.256 (R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=97.60, db=97.60, KEGG ID=C19675, METLIN ID=73285 ] (R)-2,3-Dihydroxypropane-1-sulfonate -1.256 - 216.0305 1.256 97.6 C19675 (215.0232, 16263.48)(216.0251, 1119.67)(217.0223, 1241.34) FindByMolecularFeature C3 H8 O5 S 2 (R)-Malate (R)-Malate [ C4 H6 O5, overall=2.41, db=2.41, CAS ID=636-61-3, KEGG ID=C00497, METLIN ID=63263 ] 636-61-3 (R)-Malate - 134.0237 2.277 2.41 C00497 (133.0161, 1135.71)(303.0172, 2105.65) FindByMolecularFeature C4 H6 O5 2 (ѩ-Goniothalesdiol -1.344 (ѩ-Goniothalesdiol [ C14 H18 O5, overall=85.51, db=85.51, CAS ID=204975-45-1, METLIN ID=44860 ] 204975-45-1 (ѩ-Goniothalesdiol -1.344 - 266.1149 1.344 85.51 (265.1077, 5552.24)(266.1109, 848.97) FindByMolecularFeature C14 H18 O5 2 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid [ C19 H26 O8, overall=47.36, db=47.36, CAS ID=115075-59-7, KEGG ID=C03033, METLIN ID=61662, HMP ID=HMDB10343 ] 115075-59-7 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688 - 382.1619 2.688 47.36 C03033 (417.1305, 1464.31)(418.1356, 702.46)(381.1558, 1583.66) FindByMolecularFeature C19 H26 O8 2 HMDB10343 1,2-Dihexanoyl-sn-glycerol -1.6905 1,2-Dihexanoyl-sn-glycerol [ C15 H28 O5, overall=84.81, db=84.81, CAS ID=30403-47-5, METLIN ID=45140 ] 30403-47-5 1,2-Dihexanoyl-sn-glycerol -1.6905 - 288.1933 1.6905 84.81 (287.1864, 5415.03)(288.1896, 1008.47) FindByMolecularFeature C15 H28 O5 2 1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905 1,2-Epoxy-3,4-butanediol 4-methanesulfonate [ C5 H10 O5 S, overall=98.34, db=98.34, CAS ID=30031-63-1, METLIN ID=749 ] 30031-63-1 1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905 - 228.0304 1.6905 98.34 (455.0563, 512.38)(227.0232, 30958.58)(228.0271, 2507.35)(229.0225, 1783.45) FindByMolecularFeature C5 H10 O5 S 2 1,3,5-Trimethoxybenzene 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=80.13, db=80.13, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene - 214.0843 1.787 80.13 (213.0771, 10922.39)(214.0804, 1751.21) FindByMolecularFeature C9 H12 O3 2 1,3-Dideacetylkhivorin 1,3-Dideacetylkhivorin [ C28 H38 O8, overall=85.22, db=85.22, CAS ID=, METLIN ID=44045 ] 1,3-Dideacetylkhivorin - 502.2538 1.9005 85.22 (537.2231, 3239.41)(538.2285, 1092.76)(539.224, 1163.04)(501.2465, 10979.41)(502.25, 3542.27)(503.254, 807.05) FindByMolecularFeature C28 H38 O8 2 1,3-Dideacetylkhivorin -2.5254998 1,3-Dideacetylkhivorin [ C28 H38 O8, overall=79.89, db=79.89, CAS ID=, METLIN ID=44045 ] 1,3-Dideacetylkhivorin -2.5254998 - 502.2535 2.5254998 79.89 (537.2228, 7002.59)(538.226, 1997.59)(501.2463, 15637.73)(502.2499, 3986.13)(503.2529, 912.42) FindByMolecularFeature C28 H38 O8 2 1,3-Dideacetylkhivorin -3.255 1,3-Dideacetylkhivorin [ C28 H38 O8, overall=84.82, db=84.82, CAS ID=, METLIN ID=44045 ] 1,3-Dideacetylkhivorin -3.255 - 502.2537 3.255 84.82 (1003.5006, 962.09)(537.2232, 6365.91)(538.2268, 1885.66)(539.2223, 2514.85)(540.2271, 387.08)(501.2464, 22058.11)(502.2499, 6704.26)(503.2534, 1268.77) FindByMolecularFeature C28 H38 O8 2 1,3-Diphenyltetramethyldisiloxane 1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=44.56, db=44.56, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ] 56-33-7 1,3-Diphenyltetramethyldisiloxane - 332.1238 2.4235 44.56 C14251 (331.1165, 18252.42)(332.1198, 3549.92)(333.1143, 7254.05)(334.1182, 1096.52)(335.1201, 166.5) FindByMolecularFeature C16 H22 O Si2 2 1,3-Diphenyltetramethyldisiloxane -2.121 1,3-Diphenyltetramethyldisiloxane [ C16 H22 O Si2, overall=57.80, db=57.80, CAS ID=56-33-7, KEGG ID=C14251, METLIN ID=69911 ] 56-33-7 1,3-Diphenyltetramethyldisiloxane -2.121 - 332.1247 2.121 57.8 C14251 (331.1175, 3125.34)(332.1168, 942.24)(333.1136, 592.48) FindByMolecularFeature C16 H22 O Si2 2 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid [ C15 H15 N O4, overall=56.10, db=56.10, KEGG ID=C15089, METLIN ID=70582 ] 1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid - 273.101 2.388 56.1 C15089 (308.0657, 682.56)(272.0938, 2297.36)(273.0956, 1444.26) FindByMolecularFeature C15 H15 N O4 2 1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol 1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol [ C29 H48 O4, overall=52.81, db=52.81, Lipid ID=LMST03020434, METLIN ID=42363 ] 1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol - 506.3585 1.1735001 52.81 (505.3496, 2776.54)(506.3535, 998.8) FindByMolecularFeature C29 H48 O4 2 LMST03020434 1002.5515@1.05 1002.5515@1.05 - 1002.5515 1.05 (1001.5443, 3709.63)(1002.5479, 2036.91)(1003.5489, 1121.95) FindByMolecularFeature 2 1004.8364@5.717 1004.8364@5.717 - 1004.8364 5.717 (1003.8309, 2458.04)(1004.811, 1721.72) FindByMolecularFeature 2 1006.5121@1.8355 1006.5121@1.8355 - 1006.5121 1.8355 (1005.5048, 1823.45)(1006.5076, 1292.78)(1007.5073, 618.23) FindByMolecularFeature 2 101.9814@5.804 101.9814@5.804 - 101.9814 5.804 (248.9618, 3096.99)(100.9736, 3566.59) FindByMolecularFeature 2 1017.5872@1.0665 1017.5872@1.0665 - 1017.5872 1.0665 (1016.5799, 3063.05)(1017.5826, 1967.12)(1018.5858, 1060.61) FindByMolecularFeature 2 1019.2298@1.0095 1019.2298@1.0095 - 1019.2298 1.0095 (1018.2225, 2377.69)(1019.217, 1753.68)(1020.2181, 1081.91) FindByMolecularFeature 2 1020.4884@5.6965 1020.4884@5.6965 - 1020.4884 5.6965 (1019.4825, 2342.67)(1065.4824, 1109.63) FindByMolecularFeature 2 1020.5082@1.8334999 1020.5082@1.8334999 - 1020.5082 1.8334999 (1019.501, 2056.72)(1020.5047, 1597.34)(1021.5037, 683.48) FindByMolecularFeature 2 1026.258@1.01 1026.258@1.01 - 1026.258 1.01 (1025.2507, 1715.16)(1026.254, 1543.66)(1027.2511, 1333.67) FindByMolecularFeature 2 103.9738@2.2995 103.9738@2.2995 - 103.9738 2.2995 (252.9459, 1990.64)(102.9664, 1169.26) FindByMolecularFeature 2 1032.985@0.953 1032.985@0.953 - 1032.985 0.953 (1031.9777, 5941.88)(1032.9812, 1408.46) FindByMolecularFeature 2 1035.3899@1.0095 1035.3899@1.0095 - 1035.3899 1.0095 (1034.3818, 1786.7)(1035.3842, 1405.35)(1094.4037, 839.45)(1080.3889, 3906.81)(1081.3882, 2742.69)(1082.3925, 1896.28) FindByMolecularFeature 2 104.9199@2.1935 104.9199@2.1935 - 104.9199 2.1935 (254.8395, 1147.29)(103.9131, 1088.76) FindByMolecularFeature 2 1043.1508@5.698 1043.1508@5.698 - 1043.1508 5.698 (1042.1455, 2191.06)(1088.1428, 827.66) FindByMolecularFeature 2 1047.8115@5.7174997 1047.8115@5.7174997 - 1047.8115 5.7174997 (1046.8112, 1633.68)(1047.802, 759.99)(1092.803, 792.24) FindByMolecularFeature 2 1053.026@2.2315001 1053.026@2.2315001 - 1053.026 2.2315001 (1052.0188, 1309.43)(1053.0142, 637.3)(1054.0122, 760.66) FindByMolecularFeature 2 1091.2495@1.009 1091.2495@1.009 - 1091.2495 1.009 (1090.2422, 1553.09)(1091.2393, 1835.16)(1092.2407, 1307.18) FindByMolecularFeature 2 1093.2457@1.0065 1093.2457@1.0065 - 1093.2457 1.0065 (1092.2397, 2057.6)(1093.2374, 1525.83)(1094.2327, 916.24) FindByMolecularFeature 2 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane [ C19 H28 O4, overall=83.02, db=83.02, CAS ID=60410-89-1, KEGG ID=C09685, METLIN ID=67884 ] 60410-89-1 10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615 - 320.1983 1.3615 83.02 C09685 (319.191, 8217.63)(320.194, 1865.94) FindByMolecularFeature C19 H28 O4 2 10-Desacetyltaxuyunnanin C -3.255 10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=72.18, db=72.18, KEGG ID=C15538, METLIN ID=70959 ] 10-Desacetyltaxuyunnanin C -3.255 - 462.2616 3.255 72.18 C15538 (461.2541, 3302.98)(462.257, 1184.72) FindByMolecularFeature C26 H38 O7 2 10-HODTA methyl ester 10-HODTA methyl ester [ C19 H30 O3, overall=65.97, db=65.97, METLIN ID=65404 ] 10-HODTA methyl ester - 306.2183 1.1064999 65.97 (305.211, 4333.33)(306.2124, 1160.85) FindByMolecularFeature C19 H30 O3 2 10-nitro,9Z,12Z-octadecadienoic acid 10-nitro,9Z,12Z-octadecadienoic acid [ C18 H31 N O4, overall=47.56, db=47.56, Lipid ID=LMFA01120001, METLIN ID=74885, HMP ID=HMDB05049 ] 10-nitro,9Z,12Z-octadecadienoic acid - 325.224 2.1950002 47.56 (360.1904, 1110.43)(324.2179, 2040.09) FindByMolecularFeature C18 H31 N O4 2 HMDB05049 LMFA01120001 11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol 11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol [ C29 H44 O3, overall=68.80, db=68.80, Lipid ID=LMST03020394, METLIN ID=42325 ] 11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol - 440.3287 1.042 68.8 (439.3214, 2948.61)(440.3247, 1251.47) FindByMolecularFeature C29 H44 O3 2 LMST03020394 1120.2639@1.006 1120.2639@1.006 - 1120.2639 1.006 (1119.2584, 2212.74)(1120.2546, 1583.84)(1165.258, 1476.47)(1166.2603, 1269.26) FindByMolecularFeature 2 1140.8127@5.714 1140.8127@5.714 - 1140.8127 5.714 (1139.8055, 2743.15)(1140.793, 1196.84) FindByMolecularFeature 2 1164.2686@1.006 1164.2686@1.006 - 1164.2686 1.006 (1163.2614, 2107.7)(1164.2598, 2014.09)(1165.2595, 2272.05)(1166.257, 1578.47)(1167.2583, 1066.47) FindByMolecularFeature 2 1164.452@7.611 1164.452@7.611 - 1164.452 7.611 (1163.4447, 2280.37)(1164.4489, 1241.99) FindByMolecularFeature 2 1165.8143@5.6675 1165.8143@5.6675 - 1165.8143 5.6675 (1200.7847, 7177.92)(1201.7855, 1926.18)(1202.7678, 1126.81)(1164.8041, 816.49) FindByMolecularFeature 2 1166.1501@5.689 1166.1501@5.689 - 1166.1501 5.689 (1201.1207, 1807.49)(1165.1361, 805.15) FindByMolecularFeature 2 1191.9161@1.4265001 1191.9161@1.4265001 - 1191.9161 1.4265001 (1190.9088, 1800.06)(1191.9135, 759.49)(1192.9062, 1141.62) FindByMolecularFeature 2 11-beta-hydroxyandrosterone-3-glucuronide -2.4794998 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=74.89, db=74.89, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ] 11-beta-hydroxyandrosterone-3-glucuronide -2.4794998 - 482.251 2.4794998 74.89 C03033 (517.2207, 1210.93)(481.2437, 9083.36)(482.2475, 2955.71) FindByMolecularFeature C25 H38 O9 2 HMDB10351 11-beta-hydroxyandrosterone-3-glucuronide -2.8804998 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=75.80, db=75.80, Lipid ID=LMST05010030, METLIN ID=57948 ] 11-beta-hydroxyandrosterone-3-glucuronide -2.8804998 - 482.2507 2.8804998 75.8 (481.2435, 2182.77)(482.2458, 636.15) FindByMolecularFeature C25 H38 O9 2 LMST05010030 11-Deoxocucurbitacin I 11-Deoxocucurbitacin I [ C30 H44 O6, overall=58.34, db=58.34, CAS ID=98941-76-5, KEGG ID=C08807, METLIN ID=67210 ] 98941-76-5 11-Deoxocucurbitacin I - 546.32 5.9895 58.34 C08807 (545.3127, 2656.26)(546.3163, 1161.8)(547.3275, 701.86) FindByMolecularFeature C30 H44 O6 2 1206.4587@5.6895 1206.4587@5.6895 - 1206.4587 5.6895 (1205.4572, 1856.07)(1206.461, 600.24)(1251.4484, 1072.08) FindByMolecularFeature 2 1229.1259@5.6895 1229.1259@5.6895 - 1229.1259 5.6895 (1228.1185, 1806.9)(1229.1215, 678.57) FindByMolecularFeature 2 1251.7805@5.691 1251.7805@5.691 - 1251.7805 5.691 (1250.7782, 2153.15)(1296.7749, 1481.43) FindByMolecularFeature 2 1257.4965@5.774 1257.4965@5.774 - 1257.4965 5.774 (1256.4891, 1266.86)(1257.4915, 991.91)(1258.4939, 1087.57) FindByMolecularFeature 2 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=64.87, db=64.87, METLIN ID=35816 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675 - 324.1965 1.0675 64.87 (323.1892, 16272.41)(324.1929, 3178.39) FindByMolecularFeature C18 H28 O5 2 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=61.55, db=61.55, METLIN ID=35816 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001 - 324.1908 1.2915001 61.55 (323.1835, 5206.23)(324.1875, 806.8) FindByMolecularFeature C18 H28 O5 2 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=81.95, db=81.95, METLIN ID=35816 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998 - 370.1987 3.0349998 81.95 (369.1914, 6555.98)(370.1952, 1518.32) FindByMolecularFeature C18 H28 O5 2 1310.7936@1.1165 1310.7936@1.1165 - 1310.7936 1.1165 (1309.7863, 2768.63)(1310.7893, 1976.56)(1311.7891, 1046.5) FindByMolecularFeature 2 132.9143@2.4435 132.9143@2.4435 - 132.9143 2.4435 (131.9075, 1748.65)(177.9119, 5080.56)(178.9069, 842.38)(179.9099, 1533.5) FindByMolecularFeature 2 132.9145@2.0904999 132.9145@2.0904999 - 132.9145 2.0904999 (131.9071, 1403.11)(177.9128, 4108.03)(178.9081, 1127.98)(179.9103, 1066.06) FindByMolecularFeature 2 1321.0378@2.3674998 1321.0378@2.3674998 - 1321.0378 2.3674998 (1320.0305, 1010.03)(1321.0251, 888.67)(1322.0272, 515.72) FindByMolecularFeature 2 1331.0435@2.2525 1331.0435@2.2525 - 1331.0435 2.2525 (1330.0306, 1296.36)(1331.0321, 1202.78)(1332.0294, 815.49) FindByMolecularFeature 2 1338.0996@5.6875 1338.0996@5.6875 - 1338.0996 5.6875 (1337.0924, 2002.17)(1338.0919, 926.84) FindByMolecularFeature 2 1342.7708@5.7025 1342.7708@5.7025 - 1342.7708 5.7025 (1341.7635, 797.08)(1342.7523, 677.57)(1343.7665, 1529.32) FindByMolecularFeature 2 1345.0352@2.2765002 1345.0352@2.2765002 - 1345.0352 2.2765002 (1344.0306, 637.3)(1345.0344, 738.7)(1346.0294, 712.74)(1347.026, 1297.03)(1390.027, 620.32) FindByMolecularFeature 2 135.9017@1.1115 135.9017@1.1115 - 135.9017 1.1115 (134.8947, 37404.8)(135.895, 3305.82)(136.8918, 16851.06)(137.892, 1483.71) FindByMolecularFeature 2 135.9019@2.089 135.9019@2.089 - 135.9019 2.089 (134.8947, 101393.71)(135.8948, 20221.42)(136.8918, 30233.8) FindByMolecularFeature 2 1372.0411@2.209 1372.0411@2.209 - 1372.0411 2.209 (1371.0338, 1137.73)(1372.0345, 1050.46)(1373.0312, 835.3)(1417.0383, 861.56)(1418.0386, 728.93) FindByMolecularFeature 2 1373.0452@2.295 1373.0452@2.295 - 1373.0452 2.295 (1372.038, 1186.39)(1373.0321, 1352.47)(1374.0333, 1251.66)(1375.0267, 311.36) FindByMolecularFeature 2 1374.0413@2.224 1374.0413@2.224 - 1374.0413 2.224 (1373.0339, 1247.03)(1374.0345, 1035.51)(1375.0319, 951.06)(1433.0427, 1000.93) FindByMolecularFeature 2 138.8991@2.112 138.8991@2.112 - 138.8991 2.112 (137.8918, 6152.8)(138.8884, 877.17) FindByMolecularFeature 2 1383.4225@5.6945 1383.4225@5.6945 - 1383.4225 5.6945 (1382.4191, 1755.31)(1383.4192, 569.09)(1428.4133, 752.01) FindByMolecularFeature 2 1384.0349@2.3569999 1384.0349@2.3569999 - 1384.0349 2.3569999 (1383.0309, 933.36)(1443.0436, 618.64)(1429.0328, 1338.39)(1430.0312, 577.35)(1431.035, 632.47) FindByMolecularFeature 2 1398.0426@2.35 1398.0426@2.35 - 1398.0426 2.35 (1397.0353, 1438.5)(1398.039, 1831.42)(1399.039, 1792.61)(1400.0332, 1874.98)(1401.0328, 1281.74) FindByMolecularFeature 2 13-Hydroxypergolide glucuronide -1.5965 13-Hydroxypergolide glucuronide [ C25 H34 N2 O7 S, overall=97.02, db=97.02, CAS ID=, METLIN ID=1794 ] 13-Hydroxypergolide glucuronide -1.5965 - 506.2085 1.5965 97.02 (505.2012, 6866.0)(506.2054, 2034.02)(507.201, 685.63) FindByMolecularFeature C25 H34 N2 O7 S 2 1406.085@5.6844997 1406.085@5.6844997 - 1406.085 5.6844997 (1405.0793, 1886.06)(1451.0781, 875.36) FindByMolecularFeature 2 1409.747@5.7035 1409.747@5.7035 - 1409.747 5.7035 (1408.7451, 737.85)(1409.7524, 1263.91)(1454.7434, 2059.01)(1455.7377, 1414.28) FindByMolecularFeature 2 1412.0446@2.1859999 1412.0446@2.1859999 - 1412.0446 2.1859999 (1411.0385, 1244.38)(1412.0352, 772.67)(1413.0342, 851.98) FindByMolecularFeature 2 1413.5457@2.267 1413.5457@2.267 - 1413.5457 2.267 (1412.5385, 582.53)(1413.5242, 724.26)(1414.5363, 1204.78)(1415.5306, 730.15) FindByMolecularFeature 2 1414.796@2.256 1414.796@2.256 - 1414.796 2.256 (1413.7887, 1091.7)(1414.7937, 1287.73)(1415.7935, 912.31) FindByMolecularFeature 2 1416.748@1.054 1416.748@1.054 - 1416.748 1.054 (1415.7405, 3791.96)(1416.7404, 2881.1)(1417.7437, 1859.62)(1418.7477, 1038.39) FindByMolecularFeature 2 1423.0442@2.2305 1423.0442@2.2305 - 1423.0442 2.2305 (1422.0414, 1071.55)(1423.0385, 1210.41)(1424.0405, 1453.29)(1425.039, 1463.64)(1426.0392, 1524.33) FindByMolecularFeature 2 1423.5435@2.275 1423.5435@2.275 - 1423.5435 2.275 (1422.5363, 823.51)(1423.5372, 1133.78)(1424.5339, 954.53) FindByMolecularFeature 2 1424.0413@2.3485 1424.0413@2.3485 - 1424.0413 2.3485 (1423.034, 791.4)(1424.038, 717.41)(1425.0391, 1290.62)(1426.036, 1281.14)(1427.0323, 1613.77) FindByMolecularFeature 2 1427.54@2.3885002 1427.54@2.3885002 - 1427.54 2.3885002 (1426.5347, 1137.79)(1427.5286, 1072.11)(1428.5358, 822.27) FindByMolecularFeature 2 1427.541@2.269 1427.541@2.269 - 1427.541 2.269 (1426.5312, 1001.38)(1427.5319, 1079.78)(1428.5297, 653.32)(1429.5393, 764.15) FindByMolecularFeature 2 1438.7286@1.053 1438.7286@1.053 - 1438.7286 1.053 (1437.7208, 3962.37)(1438.724, 3112.84)(1439.7255, 2249.54)(1440.7285, 904.31) FindByMolecularFeature 2 145.9776@2.157 145.9776@2.157 - 145.9776 2.157 (144.97, 3872.5)(145.9801, 1077.54) FindByMolecularFeature 2 1455.7574@1.0109999 1455.7574@1.0109999 - 1455.7574 1.0109999 (1454.7502, 3657.34)(1455.7554, 2904.4)(1456.7592, 2598.26)(1457.7635, 1278.16) FindByMolecularFeature 2 1456.0847@5.6955 1456.0847@5.6955 - 1456.0847 5.6955 (1455.0774, 1724.53)(1456.0778, 770.7) FindByMolecularFeature 2 1483.7863@1.066 1483.7863@1.066 - 1483.7863 1.066 (1482.7781, 2336.49)(1483.784, 1818.36)(1484.7838, 1186.17)(1485.7856, 380.05) FindByMolecularFeature 2 14-methyl-20,14-retro-retinoic acid 14-methyl-20,14-retro-retinoic acid [ C21 H30 O2, overall=81.95, db=81.95, Lipid ID=LMPR01090033, METLIN ID=41524 ] 14-methyl-20,14-retro-retinoic acid - 314.2246 1.0805 81.95 (313.2174, 6895.15)(314.2206, 1263.19) FindByMolecularFeature C21 H30 O2 2 LMPR01090033 15(R)-17-phenyl trinor PGF2? isopropyl ester 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=84.41, db=84.41, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester - 430.2689 1.694 84.41 (465.2386, 21021.49)(466.2418, 5406.09)(467.2371, 7145.36)(468.2411, 1790.69)(429.2599, 1114.82)(475.267, 9440.87)(476.2711, 2777.84) FindByMolecularFeature C26 H38 O5 2 1506.0842@5.689 1506.0842@5.689 - 1506.0842 5.689 (1541.0547, 1901.21)(1542.0304, 810.19)(1505.0773, 742.85) FindByMolecularFeature 2 155.9543@5.8500004 155.9543@5.8500004 - 155.9543 5.8500004 (154.9471, 5355.13)(155.9474, 729.69) FindByMolecularFeature 2 1587.3864@5.691 1587.3864@5.691 - 1587.3864 5.691 (1586.379, 1816.5)(1587.3752, 620.34) FindByMolecularFeature 2 1614.7249@5.6879997 1614.7249@5.6879997 - 1614.7249 5.6879997 (1649.6982, 982.39)(1613.7155, 1581.26) FindByMolecularFeature 2 1623.7345@5.6965 1623.7345@5.6965 - 1623.7345 5.6965 (1658.707, 1662.1)(1659.7015, 1488.95)(1622.7194, 707.16) FindByMolecularFeature 2 163.8468@2.2575002 163.8468@2.2575002 - 163.8468 2.2575002 (162.8395, 4958.77)(163.8413, 704.14)(164.8373, 1621.79) FindByMolecularFeature 2 168.0401@1.487 168.0401@1.487 - 168.0401 1.487 (167.0328, 4860.45)(168.0317, 1286.15) FindByMolecularFeature 2 173.85@2.099 173.85@2.099 - 173.85 2.099 (172.8429, 11728.46)(173.8421, 1501.62)(174.8402, 10715.98) FindByMolecularFeature 2 175.8471@2.1104999 175.8471@2.1104999 - 175.8471 2.1104999 (174.8398, 15541.21)(175.84, 817.82)(176.8378, 6059.53) FindByMolecularFeature 2 178.9191@2.1279998 178.9191@2.1279998 - 178.9191 2.1279998 (177.9115, 3792.1)(178.9075, 1212.76)(179.91, 2040.33) FindByMolecularFeature 2 178.92@2.498 178.92@2.498 - 178.92 2.498 (177.9128, 4590.93)(178.907, 983.62)(179.9103, 1154.31) FindByMolecularFeature 2 17-Epiestriol 17-Epiestriol [ C18 H24 O3, overall=63.97, db=63.97, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol - 334.1782 2.198 63.97 (333.1709, 5090.33)(334.1751, 1349.39)(335.1649, 824.25) FindByMolecularFeature C18 H24 O3 2 HMDB00356 LMST02010049 17-hydroxyandrostane-3-glucuronide 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=42.57, db=42.57, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide - 530.2738 1.526 42.57 (529.2665, 2364.09)(530.2754, 1007.77) FindByMolecularFeature C25 H40 O9 2 LMST05010036 17-hydroxyandrostane-3-glucuronide -1.4745 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=94.31, db=94.31, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -1.4745 - 514.2776 1.4745 94.31 C03033 (513.2704, 8159.76)(514.2735, 2464.08)(515.2749, 869.27) FindByMolecularFeature C25 H40 O8 2 HMDB10359 17-hydroxyandrostane-3-glucuronide -2.0085 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=87.85, db=87.85, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -2.0085 - 468.2719 2.0085 87.85 C03033 (503.2428, 697.05)(467.2637, 10780.91)(468.2678, 3218.75)(469.2735, 1118.78) FindByMolecularFeature C25 H40 O8 2 HMDB10359 17-hydroxyandrostane-3-glucuronide -2.2665 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=52.42, db=52.42, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -2.2665 - 468.2726 2.2665 52.42 C03033 (503.2406, 983.68)(467.2654, 2196.92)(468.2692, 761.61)(469.2787, 1016.24) FindByMolecularFeature C25 H40 O8 2 HMDB10359 17-hydroxyandrostane-3-glucuronide -2.3730001 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=69.25, db=69.25, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide -2.3730001 - 484.2674 2.3730001 69.25 (483.2601, 5669.31)(484.2617, 1828.41)(485.2731, 1024.76) FindByMolecularFeature C25 H40 O9 2 LMST05010036 17-hydroxyandrostane-3-glucuronide -2.4485002 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=98.76, db=98.76, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide -2.4485002 - 484.2668 2.4485002 98.76 (519.2368, 2769.24)(520.2387, 971.27)(521.2345, 1288.28)(483.2595, 33702.85)(484.2631, 9234.0)(485.267, 2242.37) FindByMolecularFeature C25 H40 O9 2 LMST05010036 183.0035@1.1075001 183.0035@1.1075001 - 183.0035 1.1075001 (181.9963, 4636.87)(182.9917, 1838.85) FindByMolecularFeature 2 18-oxo-Resolvin E1 18-oxo-Resolvin E1 [ C20 H28 O5, overall=75.37, db=75.37, Lipid ID=LMFA03070044, METLIN ID=75044 ] 18-oxo-Resolvin E1 - 348.1931 1.2535 75.37 (347.1859, 2937.37)(348.1893, 848.36) FindByMolecularFeature C20 H28 O5 2 LMFA03070044 194.8212@2.362 194.8212@2.362 - 194.8212 2.362 (193.8139, 26451.88)(194.8137, 2199.88)(195.8109, 12491.96)(196.8106, 1121.0) FindByMolecularFeature 2 198.8153@2.4345 198.8153@2.4345 - 198.8153 2.4345 (197.8081, 14150.12)(198.8081, 661.7)(199.805, 6133.36) FindByMolecularFeature 2 1-Caffeoyl-beta-D-glucose -1.0235 1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=53.25, db=53.25, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ] 14364-08-0 1-Caffeoyl-beta-D-glucose -1.0235 - 388.104 1.0235 53.25 C10433 (387.0967, 1873.83)(388.0954, 1353.76)(389.094, 806.94) FindByMolecularFeature C15 H18 O9 2 1-Hydroxyhexane-1,2,6-tricarboxylate 1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=72.15, db=72.15, KEGG ID=C16600, METLIN ID=71256 ] 1-Hydroxyhexane-1,2,6-tricarboxylate - 234.0753 1.5995 72.15 C16600 (269.0454, 3640.37)(270.0468, 538.21)(271.0426, 1024.39)(233.0669, 3044.65)(234.0716, 1101.15) FindByMolecularFeature C9 H14 O7 2 1-Hydroxyhexane-1,2,6-tricarboxylate -6.052 1-Hydroxyhexane-1,2,6-tricarboxylate [ C9 H14 O7, overall=9.43, db=9.43, KEGG ID=C16600, METLIN ID=71256 ] 1-Hydroxyhexane-1,2,6-tricarboxylate -6.052 - 234.0762 6.052 9.43 C16600 (467.1474, 2250.15)(468.144, 949.22)(233.0692, 980.97)(293.089, 1420.33) FindByMolecularFeature C9 H14 O7 2 2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid 2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid [ C10 H11 Cl N2 O4, overall=59.32, db=59.32, CAS ID=, METLIN ID=1245 ] 2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid - 318.0628 2.341 59.32 (317.0556, 5367.06)(318.0597, 859.02)(319.0464, 3068.61) FindByMolecularFeature C10 H11 Cl N2 O4 2 2-(Acetamidomethylene)succinate 2-(Acetamidomethylene)succinate [ C7 H9 N O5, overall=47.15, db=47.15, CAS ID=, KEGG ID=C01215, METLIN ID=63871 ] 2-(Acetamidomethylene)succinate - 187.0478 1.6355 47.15 C01215 (373.0904, 1324.05)(186.0411, 1750.02) FindByMolecularFeature C7 H9 N O5 2 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate [ C8 H11 N O6, overall=60.43, db=60.43, CAS ID=, KEGG ID=C04690, METLIN ID=63868 ] 2-(Hydroxymethyl)-3-(acetamidomethylene)succinate - 217.0585 1.5645001 60.43 C04690 (216.0512, 3276.88)(217.0536, 825.9) FindByMolecularFeature C8 H11 N O6 2 2,3,4'-Trihydroxy-4-Methoxybenzophenone 2,3,4'-Trihydroxy-4-Methoxybenzophenone [ C14 H12 O5, overall=56.83, db=56.83, CAS ID=, METLIN ID=43634 ] 2,3,4'-Trihydroxy-4-Methoxybenzophenone - 260.0698 1.146 56.83 (259.0618, 2791.94)(260.0625, 853.99)(305.0709, 886.5) FindByMolecularFeature C14 H12 O5 2 2',3',5'-triacetyl-5-Azacytidine 2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=69.30, db=69.30, CAS ID=10302-78-0, METLIN ID=64819 ] 10302-78-0 2',3',5'-triacetyl-5-Azacytidine - 370.1146 3.9864998 69.3 (369.1062, 3148.33)(370.1132, 456.03) FindByMolecularFeature C14 H18 N4 O8 2 2',3',5'-triacetyl-5-Azacytidine -2.6095 2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=86.77, db=86.77, CAS ID=10302-78-0, METLIN ID=64819 ] 10302-78-0 2',3',5'-triacetyl-5-Azacytidine -2.6095 - 370.1122 2.6095 86.77 (369.1049, 27259.39)(370.1098, 3854.76)(371.121, 1085.07) FindByMolecularFeature C14 H18 N4 O8 2 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid [ C33 H44 O7, overall=61.59, db=61.59, CAS ID=, METLIN ID=44018 ] 2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid - 552.3076 0.8335 61.59 (551.3003, 2910.28)(552.3018, 1286.2) FindByMolecularFeature C33 H44 O7 2 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid [ C13 H10 Cl2 O4 S, overall=33.58, db=33.58, CAS ID=55901-78-5, METLIN ID=2855 ] 55901-78-5 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid - 331.9706 5.6885 33.58 (330.9634, 3111.82)(331.9678, 826.13) FindByMolecularFeature C13 H10 Cl2 O4 S 2 2,3-dinor Thromboxane B1 -1.4879999 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=80.73, db=80.73, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 -1.4879999 - 344.2194 1.4879999 80.73 (343.2121, 2709.86)(344.2159, 639.52) FindByMolecularFeature C18 H32 O6 2 2,3-Dinor-TXB2 2,3-Dinor-TXB2 [ C18 H30 O6, overall=64.87, db=64.87, Lipid ID=LMFA03030003, CAS ID=63250-09-9, METLIN ID=3829 ] 63250-09-9 2,3-Dinor-TXB2 - 342.2053 1.256 64.87 (341.1979, 3391.65)(342.2, 1075.23) FindByMolecularFeature C18 H30 O6 2 LMFA03030003 2,3-Dinor-TXB2 -1.5350001 2,3-Dinor-TXB2 [ C18 H30 O6, overall=67.71, db=67.71, Lipid ID=LMFA03030003, CAS ID=63250-09-9, METLIN ID=3829 ] 63250-09-9 2,3-Dinor-TXB2 -1.5350001 - 342.2049 1.5350001 67.71 (341.1977, 3604.28)(342.2007, 1113.1) FindByMolecularFeature C18 H30 O6 2 LMFA03030003 2,4,2',4'-Tetrahydroxychalcone 2,4,2',4'-Tetrahydroxychalcone [ C15 H12 O5, overall=94.57, db=94.57, Lipid ID=LMPK12120128, METLIN ID=51932 ] 2,4,2',4'-Tetrahydroxychalcone - 272.0685 1.0945001 94.57 (271.0613, 13280.21)(272.0652, 2703.38)(273.0692, 596.69) FindByMolecularFeature C15 H12 O5 2 LMPK12120128 2,4-Diamino-6-hydroxylaminotoluene 2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=79.48, db=79.48, KEGG ID=C16399, METLIN ID=71187 ] 2,4-Diamino-6-hydroxylaminotoluene - 153.0902 5.4075003 79.48 C16399 (152.0829, 6966.36)(153.0862, 966.31) FindByMolecularFeature C7 H11 N3 O 2 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=57.29, db=57.29, METLIN ID=42877 ] 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid - 424.2812 1.3410001 57.29 (423.2739, 2600.16)(424.2785, 1289.27) FindByMolecularFeature C24 H40 O6 2 20-hydroxy-PGE2 -2.5904999 20-hydroxy-PGE2 [ C20 H32 O6, overall=77.28, db=77.28, Lipid ID=LMFA03010014, METLIN ID=36096 ] 20-hydroxy-PGE2 -2.5904999 - 368.2208 2.5904999 77.28 (403.1901, 817.04)(367.2136, 3505.21)(368.2175, 902.17) FindByMolecularFeature C20 H32 O6 2 LMFA03010014 217.8613@7.7255 217.8613@7.7255 - 217.8613 7.7255 (216.8541, 3975.58)(217.8547, 1333.44)(218.8554, 619.75) FindByMolecularFeature 2 225.9241@2.0054998 225.9241@2.0054998 - 225.9241 2.0054998 (224.9168, 4938.78)(225.9175, 1046.77) FindByMolecularFeature 2 236.9265@2.0925 236.9265@2.0925 - 236.9265 2.0925 (235.9193, 3302.85)(236.9192, 1277.37) FindByMolecularFeature 2 237.8934@0.77349997 237.8934@0.77349997 - 237.8934 0.77349997 (236.8861, 4230.16)(237.8806, 1473.66) FindByMolecularFeature 2 239.9204@7.7115 239.9204@7.7115 - 239.9204 7.7115 (238.9131, 6635.35)(239.9137, 1634.68)(240.914, 421.08) FindByMolecularFeature 2 246.9412@1.188 246.9412@1.188 - 246.9412 1.188 (245.934, 21878.46)(246.9351, 6539.51)(247.9375, 1436.94) FindByMolecularFeature 2 249.9831@2.194 249.9831@2.194 - 249.9831 2.194 (248.9799, 1742.25)(249.9912, 779.46)(250.981, 1422.9) FindByMolecularFeature 2 255.9426@3.4375 255.9426@3.4375 - 255.9426 3.4375 (254.9354, 3110.12)(255.9371, 1004.65) FindByMolecularFeature 2 263.9446@1.1805 263.9446@1.1805 - 263.9446 1.1805 (262.9373, 4162.01)(263.9397, 1167.62) FindByMolecularFeature 2 26-Hydroxybrassinolide -1.347 26-Hydroxybrassinolide [ C28 H48 O7, overall=70.60, db=70.60, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide -1.347 - 496.3389 1.347 70.6 C19874 (495.3317, 6035.0)(496.3364, 2263.96) FindByMolecularFeature C28 H48 O7 2 277.0697@2.5 277.0697@2.5 - 277.0697 2.5 (276.0624, 2277.4)(277.0694, 1049.87)(278.0611, 1423.68) FindByMolecularFeature 2 2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971 2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=59.31, db=59.31, KEGG ID=C15427, METLIN ID=70896 ] 2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971 - 281.0374 1.971 59.31 C15427 (280.0301, 2972.03)(281.033, 730.74) FindByMolecularFeature C14 H13 Cl2 N O 2 2-Amino-2-deoxyisochorismate -6.237 2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=76.99, db=76.99, KEGG ID=C18054, METLIN ID=72009 ] 2-Amino-2-deoxyisochorismate -6.237 - 271.0667 6.237 76.99 C18054 (270.0594, 16998.34)(271.0627, 2146.09)(272.0652, 766.09) FindByMolecularFeature C10 H11 N O5 2 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid [ C7 H13 N O5, overall=47.42, db=47.42, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ] 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid - 191.0797 2.5855 47.42 C16850 (226.052, 1200.32)(190.0719, 4620.56) FindByMolecularFeature C7 H13 N O5 2 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine [ C7 H11 N5 O8 P2, overall=35.46, db=35.46, CAS ID=, KEGG ID=C04807, METLIN ID=63907 ] 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine - 355.0116 1.6335 35.46 C04807 (354.0044, 4136.08)(355.0068, 1215.54) FindByMolecularFeature C7 H11 N5 O8 P2 2 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine [ C7 H11 N5 O8 P2, overall=44.28, db=44.28, CAS ID=, KEGG ID=C04807, METLIN ID=63907 ] 2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535 - 355.0122 1.8535 44.28 C04807 (354.0043, 5558.6)(355.0061, 1147.72) FindByMolecularFeature C7 H11 N5 O8 P2 2 2-Aminoacridone 2-Aminoacridone [ C13 H10 N2 O, overall=76.00, db=76.00, CAS ID=27918-14-5, KEGG ID=C12143, METLIN ID=69322 ] 27918-14-5 2-Aminoacridone - 210.0789 1.1935 76 C12143 (209.0716, 12777.42)(210.0739, 2708.88) FindByMolecularFeature C13 H10 N2 O 2 2-Chloro-1,4-naphthoquinone -1.1949999 2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=28.31, db=28.31, CAS ID=1010-60-2, KEGG ID=C03753, METLIN ID=66036 ] 1010-60-2 2-Chloro-1,4-naphthoquinone -1.1949999 - 191.9999 1.1949999 28.31 C03753 (190.9926, 5389.19)(192.0, 522.06) FindByMolecularFeature C10 H5 Cl O2 2 2'-Deoxymugineic acid -6.138 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=86.03, db=86.03, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid -6.138 - 304.127 6.138 86.03 C15485 (303.1198, 7435.04)(304.1229, 1049.04) FindByMolecularFeature C12 H20 N2 O7 2 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate [ C7 H6 O6, overall=30.11, db=30.11, KEGG ID=C05375, METLIN ID=66315 ] 2-Hydroxy-2-hydropyrone-4,6-dicarboxylate - 186.0182 2.27 30.11 C05375 (185.0093, 1318.06)(231.0167, 2628.95) FindByMolecularFeature C7 H6 O6 2 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=79.48, db=79.48, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415 - 288.0843 4.2415 79.48 C06581 (287.0771, 7734.18)(288.0808, 1415.19) FindByMolecularFeature C10 H12 O6 2 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=82.74, db=82.74, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335 - 288.0844 4.335 82.74 C06581 (287.0772, 8927.92)(288.0808, 2035.22)(289.0824, 748.76) FindByMolecularFeature C10 H12 O6 2 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=64.75, db=64.75, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002 - 288.0844 4.3815002 64.75 C06581 (287.0771, 5635.46)(288.0807, 1503.26) FindByMolecularFeature C10 H12 O6 2 2'-Hydroxydaidzein 2'-Hydroxydaidzein [ C15 H10 O5, overall=52.02, db=52.02, Lipid ID=LMPK12050083, KEGG ID=C02495, METLIN ID=47602 ] 2'-Hydroxydaidzein - 270.0534 1.109 52.02 C02495 (269.0464, 2227.79)(270.0524, 658.79) FindByMolecularFeature C15 H10 O5 2 LMPK12050083 2-hydroxy-decanedioic acid 2-hydroxy-decanedioic acid [ C10 H18 O5, overall=76.76, db=76.76, Lipid ID=LMFA01170076, METLIN ID=74931, HMP ID=HMDB00424 ] 2-hydroxy-decanedioic acid - 218.1156 1.6595 76.76 (217.1083, 6106.7)(218.1117, 1079.77) FindByMolecularFeature C10 H18 O5 2 HMDB00424 LMFA01170076 2-Methoxyestradiol-17? 3-sulfate 2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=62.99, db=62.99, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ] 2-Methoxyestradiol-17? 3-sulfate - 428.1496 0.93350005 62.99 C08359 (427.1426, 4705.5)(428.145, 1477.59) FindByMolecularFeature C19 H26 O6 S 2 LMST05020007 2-methylene-4-oxo-pentanedioic acid -2.3125 2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=41.96, db=41.96, Lipid ID=LMFA01170047, METLIN ID=74922 ] 2-methylene-4-oxo-pentanedioic acid -2.3125 - 158.0211 2.3125 41.96 (157.0142, 1205.13)(203.0187, 1556.52) FindByMolecularFeature C6 H6 O5 2 LMFA01170047 2-O-a-L-Fucopyranosyl-galactose -6.0594997 2-O-a-L-Fucopyranosyl-galactose [ C12 H22 O10, overall=63.68, db=63.68, CAS ID=24656-24-4, METLIN ID=58476, HMP ID=HMDB06590 ] 24656-24-4 2-O-a-L-Fucopyranosyl-galactose -6.0594997 - 326.121 6.0594997 63.68 (325.1138, 6237.88)(326.1145, 1135.4)(327.1157, 989.96) FindByMolecularFeature C12 H22 O10 2 HMDB06590 2-Oxo-4-methylthiobutanoic acid 2-Oxo-4-methylthiobutanoic acid [ C5 H8 O3 S, overall=76.54, db=76.54, CAS ID=583-92-6, KEGG ID=C01180, METLIN ID=6319, HMP ID=HMDB01553 ] 583-92-6 2-Oxo-4-methylthiobutanoic acid - 194.025 2.9125 76.54 C01180 (193.0177, 10161.27)(194.0202, 898.36) FindByMolecularFeature C5 H8 O3 S 2 HMDB01553 2-Propylmalate 2-Propylmalate [ C7 H12 O5, overall=84.11, db=84.11, CAS ID=, KEGG ID=C05994, METLIN ID=63240 ] 2-Propylmalate - 176.0688 2.753 84.11 C05994 (175.0615, 9794.01)(176.0646, 1038.84) FindByMolecularFeature C7 H12 O5 2 3-(3,4-Dihydroxyphenyl)lactate 3-(3,4-Dihydroxyphenyl)lactate [ C9 H10 O5, overall=51.02, db=51.02, CAS ID=, KEGG ID=C01207, METLIN ID=63515 ] 3-(3,4-Dihydroxyphenyl)lactate - 198.0517 2.128 51.02 C01207 (197.0444, 4878.76)(198.0552, 1316.54) FindByMolecularFeature C9 H10 O5 2 3-(3,4-Dihydroxyphenyl)pyruvate 3-(3,4-Dihydroxyphenyl)pyruvate [ C9 H8 O5, overall=40.79, db=40.79, CAS ID=, KEGG ID=C04045, METLIN ID=63507 ] 3-(3,4-Dihydroxyphenyl)pyruvate - 196.0376 0.919 40.79 C04045 (195.0303, 4644.18)(196.0275, 1963.94) FindByMolecularFeature C9 H8 O5 2 3,7-Dimethyl-2E,6-octadienyl acetate -0.9015 3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=77.36, db=77.36, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ] 3,7-Dimethyl-2E,6-octadienyl acetate -0.9015 - 242.1515 0.9015 77.36 C09861 (241.1442, 4552.21)(242.1473, 934.83) FindByMolecularFeature C12 H20 O2 2 LMFA05000237 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=53.91, db=53.91, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001 - 390.2743 1.3310001 53.91 C11637 (389.2685, 2991.58)(449.2869, 4444.25)(450.291, 1188.42) FindByMolecularFeature C24 H38 O4 2 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=66.08, db=66.08, METLIN ID=43065 ] 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001 - 448.3174 1.2685001 66.08 (447.3102, 3248.87)(448.3138, 1540.62)(449.3205, 1281.1)(493.3165, 1801.2) FindByMolecularFeature C27 H44 O5 2 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=60.74, db=60.74, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999 - 406.2714 1.2574999 60.74 (405.2641, 3044.17)(406.2672, 1400.72)(465.2866, 574.68) FindByMolecularFeature C24 H38 O5 2 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=76.31, db=76.31, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856 - 466.2927 1.856 76.31 (465.2852, 7247.07)(466.2877, 2262.86) FindByMolecularFeature C24 H38 O5 2 325.9408@2.7954998 325.9408@2.7954998 - 325.9408 2.7954998 (324.9334, 1641.53)(325.9392, 765.57) FindByMolecularFeature 2 347.9935@1.188 347.9935@1.188 - 347.9935 1.188 (346.9876, 2894.67)(347.9842, 1247.25) FindByMolecularFeature 2 349.9277@0.893 349.9277@0.893 - 349.9277 0.893 (348.9204, 5129.63)(349.9204, 1414.42) FindByMolecularFeature 2 351.8672@6.6075 351.8672@6.6075 - 351.8672 6.6075 (350.8599, 4897.89)(351.8637, 912.54) FindByMolecularFeature 2 358.0215@1.0525 358.0215@1.0525 - 358.0215 1.0525 (357.0134, 1040.89)(358.014, 375.57)(359.0049, 1103.55) FindByMolecularFeature 2 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid [ C24 H38 O6, overall=93.71, db=93.71, Lipid ID=LMST04010274, METLIN ID=84587 ] 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid - 422.2663 1.8594999 93.71 (421.2591, 11611.75)(422.2626, 3748.96)(423.2651, 904.99) FindByMolecularFeature C24 H38 O6 2 LMST04010274 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid [ C29 H48 O7, overall=70.37, db=70.37, Lipid ID=LMST04080001, METLIN ID=84919 ] 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid - 568.3601 1.7185 70.37 (567.3528, 5407.78)(568.356, 2076.82) FindByMolecularFeature C29 H48 O7 2 LMST04080001 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=64.73, db=64.73, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide - 466.256 2.0575 64.73 (465.2487, 2730.29)(466.25, 982.67) FindByMolecularFeature C25 H38 O8 2 LMST05010001 3-Amino-4-hydroxybenzoic acid -0.9185 3-Amino-4-hydroxybenzoic acid [ C7 H7 N O3, overall=81.94, db=81.94, CAS ID=1571-72-8, KEGG ID=C12115, METLIN ID=69314 ] 1571-72-8 3-Amino-4-hydroxybenzoic acid -0.9185 - 153.0426 0.9185 81.94 C12115 (152.0352, 8379.07)(153.0376, 989.03) FindByMolecularFeature C7 H7 N O3 2 3b,16a-Dihydroxyandrostenone sulfate -1.0795 3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=49.79, db=49.79, Lipid ID=LMST05020022, METLIN ID=57974 ] 3b,16a-Dihydroxyandrostenone sulfate -1.0795 - 384.1585 1.0795 49.79 (383.1512, 2901.29)(384.1592, 1464.18) FindByMolecularFeature C19 H28 O6 S 2 LMST05020022 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=52.29, db=52.29, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345 - 438.2973 1.4345 52.29 (437.2899, 6487.26)(438.2898, 1540.34)(439.289, 1021.4)(483.296, 1534.55)(484.2985, 907.66) FindByMolecularFeature C25 H42 O6 2 3-hexenal 3-hexenal [ C6 H10 O, overall=47.41, db=47.41, Lipid ID=LMFA06000003, METLIN ID=75293 ] 3-hexenal - 98.0728 1.422 47.41 (255.1588, 651.37)(97.0656, 1241.33)(143.0712, 2439.77) FindByMolecularFeature C6 H10 O 2 LMFA06000003 3-Isopropylcatechol 3-Isopropylcatechol [ C9 H12 O2, overall=47.60, db=47.60, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol - 152.0832 1.538 47.6 C01014 (363.1806, 1637.72)(151.0764, 2108.42) FindByMolecularFeature C9 H12 O2 2 3-methoxy Limaprost 3-methoxy Limaprost [ C23 H40 O6, overall=62.72, db=62.72, METLIN ID=45111 ] 3-methoxy Limaprost - 458.2877 1.487 62.72 (457.28, 2020.15)(458.2845, 740.14)(459.2912, 774.57) FindByMolecularFeature C23 H40 O6 2 3R-hydroxy-tridecanoic acid 3R-hydroxy-tridecanoic acid [ C13 H26 O3, overall=93.90, db=93.90, METLIN ID=35679 ] 3R-hydroxy-tridecanoic acid - 276.1937 1.651 93.9 (275.1863, 23744.83)(276.19, 4941.74)(277.1916, 825.91) FindByMolecularFeature C13 H26 O3 2 3-Sulfino-L-alanine 3-Sulfino-L-alanine [ C3 H7 N O4 S, overall=47.10, db=47.10, CAS ID=1115-65-7, KEGG ID=C00606, METLIN ID=63435 ] 1115-65-7 3-Sulfino-L-alanine - 153.0098 2.771 47.1 C00606 (152.0026, 5729.53)(340.9877, 1036.49) FindByMolecularFeature C3 H7 N O4 S 2 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 4-(2-Aminophenyl)-2,4-dioxobutanoic acid [ C10 H9 N O4, overall=63.27, db=63.27, KEGG ID=C01252, METLIN ID=5916, HMP ID=HMDB00978 ] 4-(2-Aminophenyl)-2,4-dioxobutanoic acid - 207.0534 1.9189999 63.27 C01252 (413.0967, 738.22)(206.0462, 4161.1)(207.049, 1063.43) FindByMolecularFeature C10 H9 N O4 2 HMDB00978 4,12-dihydroxy-hexadecanoic acid 4,12-dihydroxy-hexadecanoic acid [ C16 H32 O4, overall=83.39, db=83.39, Lipid ID=LMFA01050189, METLIN ID=74567 ] 4,12-dihydroxy-hexadecanoic acid - 288.23 1.2495 83.39 (287.2226, 7688.41)(288.2248, 1234.42) FindByMolecularFeature C16 H32 O4 2 LMFA01050189 4,5-didemethylsimmondsin 4,5-didemethylsimmondsin [ C15 H23 N O8, overall=47.60, db=47.60, CAS ID=135074-86-1, METLIN ID=84952 ] 135074-86-1 4,5-didemethylsimmondsin - 345.1425 2.185 47.6 (380.1117, 2444.9)(344.1353, 2236.25)(345.1396, 810.58) FindByMolecularFeature C15 H23 N O8 2 405.8844@1.1905 405.8844@1.1905 - 405.8844 1.1905 (404.8771, 4434.26)(405.8795, 2122.45) FindByMolecularFeature 2 425.8824@7.2455 425.8824@7.2455 - 425.8824 7.2455 (424.874, 1728.8)(425.8705, 949.36)(426.866, 1340.31) FindByMolecularFeature 2 439.2097@2.125 439.2097@2.125 - 439.2097 2.125 (474.1798, 1751.73)(475.185, 713.66)(438.2023, 1593.15)(439.212, 884.84) FindByMolecularFeature 2 459.909@7.273 459.909@7.273 - 459.909 7.273 (458.9017, 1746.88)(459.9065, 896.84)(460.9011, 1168.56) FindByMolecularFeature 2 473.091@2.7810001 473.091@2.7810001 - 473.091 2.7810001 (472.0828, 1664.54)(473.0811, 1029.91) FindByMolecularFeature 2 492.0058@1.1085 492.0058@1.1085 - 492.0058 1.1085 (491.0, 1420.82)(491.9993, 719.33)(492.9814, 1102.78) FindByMolecularFeature 2 493.8624@7.216 493.8624@7.216 - 493.8624 7.216 (492.8552, 1349.8)(493.8533, 934.22)(494.8498, 1619.58) FindByMolecularFeature 2 4-Amino-4-deoxychorismic acid 4-Amino-4-deoxychorismic acid [ C10 H11 N O5, overall=57.12, db=57.12, CAS ID=133442-18-9, KEGG ID=C11355, METLIN ID=3363 ] 133442-18-9 4-Amino-4-deoxychorismic acid - 225.0633 0.7815 57.12 C11355 (224.0561, 4078.45)(225.057, 970.17) FindByMolecularFeature C10 H11 N O5 2 4-Chlorobiphenyl -1.1905 4-Chlorobiphenyl [ C12 H9 Cl, overall=41.63, db=41.63, CAS ID=2051-62-9, KEGG ID=C06584, METLIN ID=66440 ] 2051-62-9 4-Chlorobiphenyl -1.1905 - 188.0404 1.1905 41.63 C06584 (187.0331, 1712.88)(233.0386, 2840.65) FindByMolecularFeature C12 H9 Cl 2 4-ethyl-hexanoic acid 4-ethyl-hexanoic acid [ C8 H16 O2, overall=87.08, db=87.08, Lipid ID=LMFA01020149, METLIN ID=73601 ] 4-ethyl-hexanoic acid - 190.1207 1.821 87.08 (189.1134, 10085.39)(190.1166, 1064.43) FindByMolecularFeature C8 H16 O2 2 LMFA01020149 4-Hydroxy-2-quinolone -1.712 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=46.12, db=46.12, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -1.712 - 161.0481 1.712 46.12 C16716 (160.0406, 1840.05)(206.0464, 2874.21) FindByMolecularFeature C9 H7 N O2 2 4-Hydroxy-2-quinolone -1.972 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=71.90, db=71.90, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -1.972 - 161.0479 1.972 71.9 C16716 (160.0408, 5494.14)(161.0439, 1026.72)(206.0462, 1162.89) FindByMolecularFeature C9 H7 N O2 2 4-Hydroxy-2-quinolone -2.345 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=85.74, db=85.74, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -2.345 - 161.048 2.345 85.74 C16716 (160.0407, 18411.5)(161.0441, 2239.91) FindByMolecularFeature C9 H7 N O2 2 4'-Hydroxypenbutolol glucuronide 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=99.11, db=99.11, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide - 543.2674 1.9005 99.11 (542.2601, 39444.06)(543.2635, 11584.29)(544.2659, 2493.41)(545.2699, 772.91) FindByMolecularFeature C24 H37 N O9 2 4-Hydroxypenbutolol glucuronide 4-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=61.64, db=61.64, CAS ID=112160-84-6, METLIN ID=1723 ] 112160-84-6 4-Hydroxypenbutolol glucuronide - 529.2517 1.859 61.64 (528.2444, 4269.11)(529.2557, 1397.57) FindByMolecularFeature C24 H37 N O9 2 4'-Hydroxypenbutolol glucuronide -2.5305 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=97.73, db=97.73, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide -2.5305 - 543.2676 2.5305 97.73 (542.2604, 12456.05)(543.2635, 3377.89)(544.2678, 950.98) FindByMolecularFeature C24 H37 N O9 2 4'-Hydroxypenbutolol glucuronide -3.255 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=99.58, db=99.58, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide -3.255 - 543.2675 3.255 99.58 (542.2603, 76764.27)(543.2635, 22771.92)(544.2656, 4934.63)(545.2744, 763.78) FindByMolecularFeature C24 H37 N O9 2 4-Hydroxyphenyllactic acid -1.3204999 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=70.58, db=70.58, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid -1.3204999 - 182.058 1.3204999 70.58 (181.0507, 3836.58)(182.0523, 651.4)(241.071, 630.58) FindByMolecularFeature C9 H10 O4 2 4-Methylbenzyl alcohol 4-Methylbenzyl alcohol [ C8 H10 O, overall=57.75, db=57.75, CAS ID=589-18-4, KEGG ID=C06757, METLIN ID=66525 ] 589-18-4 4-Methylbenzyl alcohol - 122.073 1.1915 57.75 C06757 (121.0657, 4788.44)(122.0672, 1006.64)(167.0696, 609.2) FindByMolecularFeature C8 H10 O 2 4-Methylthiobutyl-desulfoglucosinolate 4-Methylthiobutyl-desulfoglucosinolate [ C12 H23 N O6 S2, overall=57.88, db=57.88, CAS ID=, KEGG ID=C17248, METLIN ID=64514 ] 4-Methylthiobutyl-desulfoglucosinolate - 387.1009 2.6104999 57.88 C17248 (386.0936, 7906.89)(387.0955, 1465.8) FindByMolecularFeature C12 H23 N O6 S2 2 4-oxo capric acid 4-oxo capric acid [ C10 H18 O3, overall=70.74, db=70.74, Lipid ID=LMFA01060029, METLIN ID=35723 ] 4-oxo capric acid - 186.1257 1.5285001 70.74 (371.2414, 1168.81)(431.2649, 651.69)(185.118, 1635.16)(245.1396, 7701.87)(246.1437, 1723.41) FindByMolecularFeature C10 H18 O3 2 LMFA01060029 4-Oxo-1-(3-pyridyl)-1-butanone -1.246 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=87.55, db=87.55, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone -1.246 - 163.0633 1.246 87.55 C19567 (162.0562, 22860.28)(163.0592, 2423.41)(361.0956, 3043.38)(362.0984, 894.4) FindByMolecularFeature C9 H9 N O2 2 4-Oxo-1-(3-pyridyl)-1-butanone -1.8735 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=84.25, db=84.25, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone -1.8735 - 163.0634 1.8735 84.25 C19567 (162.0561, 33944.7)(163.059, 4585.86) FindByMolecularFeature C9 H9 N O2 2 4-Sulfobenzaldehyde -0.99399996 4-Sulfobenzaldehyde [ C7 H6 O4 S, overall=66.80, db=66.80, KEGG ID=C06679, METLIN ID=66490 ] 4-Sulfobenzaldehyde -0.99399996 - 232.0042 0.99399996 66.8 C06679 (230.9969, 23326.46)(231.9968, 5338.85)(232.9939, 2280.85) FindByMolecularFeature C7 H6 O4 S 2 4-Sulfobenzoate 4-Sulfobenzoate [ C7 H6 O5 S, overall=96.91, db=96.91, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ] 636-78-2 4-Sulfobenzoate - 262.0147 0.79050004 96.91 C02236 (261.0074, 60604.1)(262.0109, 6550.53)(263.0094, 3462.54) FindByMolecularFeature C7 H6 O5 S 2 4-Sulfobenzoate -0.913 4-Sulfobenzoate [ C7 H6 O5 S, overall=69.52, db=69.52, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ] 636-78-2 4-Sulfobenzoate -0.913 - 247.9989 0.913 69.52 C02236 (246.9919, 7124.45)(247.9971, 821.17) FindByMolecularFeature C7 H6 O5 S 2 5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.3270001 5-(3-Buten-1-ynyl)-2,2'-bithiophene [ C12 H8 S2, overall=69.39, db=69.39, CAS ID=1134-61-8, KEGG ID=C08397, METLIN ID=66940 ] 1134-61-8 5-(3-Buten-1-ynyl)-2,2'-bithiophene -2.3270001 - 262.0118 2.3270001 69.39 C08397 (261.0046, 8987.05)(262.0067, 3711.8)(263.0029, 6825.47) FindByMolecularFeature C12 H8 S2 2 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.138 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=46.04, db=46.04, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ] 1137-87-7 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.138 - 234.0169 2.138 46.04 C04486 (233.0096, 3876.89)(234.0084, 994.82) FindByMolecularFeature C12 H10 O S2 2 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.2315001 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene [ C12 H10 O S2, overall=67.65, db=67.65, CAS ID=1137-87-7, KEGG ID=C04486, METLIN ID=66193 ] 1137-87-7 5-(4-Hydroxybut-1-ynyl)-2,2'-bithiophene -2.2315001 - 234.0161 2.2315001 67.65 C04486 (233.0088, 6478.32)(234.0101, 978.19)(235.0008, 963.3) FindByMolecularFeature C12 H10 O S2 2 5,6-Dihydroxy-7,8,4'-trimethoxyflavone 5,6-Dihydroxy-7,8,4'-trimethoxyflavone [ C18 H16 O7, overall=62.33, db=62.33, Lipid ID=LMPK12111449, METLIN ID=49872 ] 5,6-Dihydroxy-7,8,4'-trimethoxyflavone - 344.0926 0.856 62.33 (343.0855, 8674.92)(344.0882, 1650.76) FindByMolecularFeature C18 H16 O7 2 LMPK12111449 5,7,3',4',5'-Pentahydroxyflavanone 5,7,3',4',5'-Pentahydroxyflavanone [ C15 H12 O7, overall=85.01, db=85.01, Lipid ID=LMPK12140455, METLIN ID=52937 ] 5,7,3',4',5'-Pentahydroxyflavanone - 304.0582 1.4805 85.01 (303.0509, 21313.04)(304.0543, 3733.51) FindByMolecularFeature C15 H12 O7 2 LMPK12140455 508.9098@1.2205 508.9098@1.2205 - 508.9098 1.2205 (507.9026, 2249.52)(508.8972, 1020.97) FindByMolecularFeature 2 510.1233@0.92 510.1233@0.92 - 510.1233 0.92 (509.1166, 2171.0)(510.1175, 1434.64) FindByMolecularFeature 2 522.9204@5.6914997 522.9204@5.6914997 - 522.9204 5.6914997 (521.9131, 2549.47)(522.9157, 1150.99) FindByMolecularFeature 2 532.2926@1.3434999 532.2926@1.3434999 - 532.2926 1.3434999 (531.2853, 1745.6)(532.2931, 1096.59) FindByMolecularFeature 2 534.2197@1.246 534.2197@1.246 - 534.2197 1.246 (533.2125, 1626.68)(534.2043, 874.31)(535.2023, 1648.81) FindByMolecularFeature 2 572.9945@1.5065 572.9945@1.5065 - 572.9945 1.5065 (571.9872, 3099.88)(572.9887, 939.49)(574.001, 3685.85)(575.0051, 1136.14) FindByMolecularFeature 2 593.2436@1.3495 593.2436@1.3495 - 593.2436 1.3495 (592.2335, 2086.59)(593.2357, 1362.14) FindByMolecularFeature 2 5-aminosalicyluric acid -0.7385 5-aminosalicyluric acid [ C9 H10 N2 O4, overall=30.56, db=30.56, CAS ID=207747-14-6, METLIN ID=1147 ] 207747-14-6 5-aminosalicyluric acid -0.7385 - 256.0693 0.7385 30.56 (255.0621, 3456.15)(256.0559, 1096.18) FindByMolecularFeature C9 H10 N2 O4 2 5-azauridine 5-azauridine [ C8 H11 N3 O6, overall=46.04, db=46.04, CAS ID=1476-82-0, METLIN ID=686 ] 1476-82-0 5-azauridine - 291.071 1.642 46.04 (290.0637, 3315.21)(291.0691, 1184.85) FindByMolecularFeature C8 H11 N3 O6 2 5-Fluoromuconolactone -2.017 5-Fluoromuconolactone [ C6 H5 F O4, overall=43.33, db=43.33, KEGG ID=C16477, METLIN ID=71218 ] 5-Fluoromuconolactone -2.017 - 160.0162 2.017 43.33 C16477 (159.0088, 3858.91)(205.0145, 6373.72) FindByMolecularFeature C6 H5 F O4 2 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- [ C19 H19 Cl N2 O, overall=66.37, db=66.37, CAS ID=119410-05-8, METLIN ID=1023 ] 119410-05-8 5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)- - 372.1248 0.802 66.37 (371.117, 7090.29)(372.1201, 2042.31)(373.1184, 835.27) FindByMolecularFeature C19 H19 Cl N2 O 2 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone [ C19 H16 O8, overall=76.44, db=76.44, Lipid ID=LMPK12113262, METLIN ID=51674 ] 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone - 372.0843 0.8865 76.44 (371.077, 4054.02)(372.0807, 1092.36) FindByMolecularFeature C19 H16 O8 2 LMPK12113262 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside [ C23 H26 O9, overall=59.45, db=59.45, Lipid ID=LMPK12140653, METLIN ID=53130 ] 5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside - 446.1605 1.3794999 59.45 (445.1533, 4409.99)(446.1583, 1391.94)(447.1561, 747.57) FindByMolecularFeature C23 H26 O9 2 LMPK12140653 5-Hydroxyectoine 5-Hydroxyectoine [ C6 H10 N2 O3, overall=96.11, db=96.11, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine - 158.0691 1.549 96.11 C16432 (157.0618, 23630.4)(158.0648, 1880.03)(159.0661, 954.59) FindByMolecularFeature C6 H10 N2 O3 2 5''-Phosphoribostamycin 5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=69.16, db=69.16, KEGG ID=C18004, METLIN ID=72000 ] 5''-Phosphoribostamycin - 580.1972 1.8989999 69.16 C18004 (579.1899, 8551.06)(580.1942, 3320.24)(581.1944, 1281.06) FindByMolecularFeature C17 H35 N4 O13 P 2 5''-Phosphoribostamycin -2.5314999 5''-Phosphoribostamycin [ C17 H35 N4 O13 P, overall=54.47, db=54.47, KEGG ID=C18004, METLIN ID=72000 ] 5''-Phosphoribostamycin -2.5314999 - 580.1972 2.5314999 54.47 C18004 (579.19, 4481.75)(580.1952, 1881.34) FindByMolecularFeature C17 H35 N4 O13 P 2 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone [ C33 H46 O7, overall=73.62, db=73.62, CAS ID=, KEGG ID=C11961, METLIN ID=63702 ] 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone - 554.3233 0.94799995 73.62 C11961 (553.316, 3475.41)(554.3192, 1176.42)(555.3261, 748.71) FindByMolecularFeature C33 H46 O7 2 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone [ C33 H48 O8, overall=42.56, db=42.56, CAS ID=, KEGG ID=C11953, METLIN ID=63703 ] 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone - 572.3349 1.2520001 42.56 C11953 (571.3276, 3992.0)(572.3295, 1737.66)(573.3419, 4455.22)(574.3435, 1676.55) FindByMolecularFeature C33 H48 O8 2 6,8-Dihydroxypurine -2.1185 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=36.15, db=36.15, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine -2.1185 - 152.0338 2.1185 36.15 (187.0047, 857.92)(151.0265, 3548.71)(152.0353, 914.64) FindByMolecularFeature C5 H4 N4 O2 2 HMDB01182 6?-Methylprednisolone Acetate -1.056 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=66.14, db=66.14, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate -1.056 - 416.2226 1.056 66.14 C08179 (415.2153, 7575.98)(416.219, 2027.83) FindByMolecularFeature C24 H32 O6 2 606.1923@3.2540002 606.1923@3.2540002 - 606.1923 3.2540002 (605.1859, 2213.22)(606.1873, 1579.31)(607.1795, 1506.97) FindByMolecularFeature 2 612.414@1.379 612.414@1.379 - 612.414 1.379 (611.4064, 1382.2)(612.408, 932.66)(613.4085, 634.14) FindByMolecularFeature 2 619.2034@3.255 619.2034@3.255 - 619.2034 3.255 (618.1962, 2126.07)(619.2007, 900.57)(620.1925, 37058.31) FindByMolecularFeature 2 622.2028@3.255 622.2028@3.255 - 622.2028 3.255 (621.1955, 14852.34)(622.1986, 8967.91)(623.1974, 17929.1)(624.1994, 7545.07)(625.1967, 4472.24)(626.1982, 1222.33) FindByMolecularFeature 2 642.6357@3.6269999 642.6357@3.6269999 - 642.6357 3.6269999 (641.6284, 4275.02)(642.6317, 999.68) FindByMolecularFeature 2 656.0742@1.104 656.0742@1.104 - 656.0742 1.104 (655.0669, 1329.09)(656.0659, 848.47)(657.0623, 962.94) FindByMolecularFeature 2 658.895@5.705 658.895@5.705 - 658.895 5.705 (657.8878, 2261.09)(658.8898, 1074.09) FindByMolecularFeature 2 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol [ C30 H52 O6, overall=71.14, db=71.14, Lipid ID=LMST01031065, METLIN ID=84015 ] 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol - 508.3749 1.163 71.14 (507.3676, 2388.33)(508.3709, 869.39) FindByMolecularFeature C30 H52 O6 2 LMST01031065 6E-nonenoic acid 6E-nonenoic acid [ C9 H16 O2, overall=46.55, db=46.55, METLIN ID=35101 ] 6E-nonenoic acid - 156.115 1.24 46.55 (155.1077, 2381.81)(201.1128, 5657.61) FindByMolecularFeature C9 H16 O2 2 6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide 6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide [ C33 H36 O22, overall=42.17, db=42.17, Lipid ID=LMPK12111220, METLIN ID=49645 ] 6-Hydroxyluteolin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide - 830.1762 1.421 42.17 (829.1689, 2742.48)(830.1749, 1146.81)(831.1664, 2240.39)(832.1636, 902.11)(833.1634, 1001.21) FindByMolecularFeature C33 H36 O22 2 LMPK12111220 6-Methylmercaptopurine -2.3945 6-Methylmercaptopurine [ C6 H6 N4 S, overall=63.19, db=63.19, CAS ID=50-66-8, KEGG ID=C16614, METLIN ID=504 ] 50-66-8 6-Methylmercaptopurine -2.3945 - 212.0363 2.3945 63.19 C16614 (211.0291, 6648.25)(212.0299, 1206.01) FindByMolecularFeature C6 H6 N4 S 2 6-Oxocineole 6-Oxocineole [ C10 H16 O2, overall=47.54, db=47.54, KEGG ID=C00848, METLIN ID=41067 ] 6-Oxocineole - 168.1151 1.2035 47.54 C00848 (167.1076, 1327.24)(227.129, 5055.31) FindByMolecularFeature C10 H16 O2 2 6-Thiouric acid -3.2354999 6-Thiouric acid [ C5 H4 N4 O2 S, overall=72.17, db=72.17, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ] 2002-60-0 6-Thiouric acid -3.2354999 - 244.0256 3.2354999 72.17 C16613 (243.0184, 15398.62)(244.0219, 1418.11) FindByMolecularFeature C5 H4 N4 O2 S 2 6-Thioxanthine -2.2635 6-Thioxanthine [ C5 H4 N4 O S, overall=69.56, db=69.56, CAS ID=2002-59-7, METLIN ID=724 ] 2002-59-7 6-Thioxanthine -2.2635 - 168.0095 2.2635 69.56 (167.0023, 12044.62)(168.0072, 690.09)(169.0081, 1536.73) FindByMolecularFeature C5 H4 N4 O S 2 703.7208@5.769 703.7208@5.769 - 703.7208 5.769 (1406.4445, 807.13)(702.7123, 1781.04)(703.7299, 608.87)(1442.4175, 620.78)(1443.4406, 540.5)(1444.4185, 689.52) FindByMolecularFeature 2 709.3273@1.338 709.3273@1.338 - 709.3273 1.338 (708.32, 2041.14)(709.3219, 1626.11) FindByMolecularFeature 2 71.9535@2.2625 71.9535@2.2625 - 71.9535 2.2625 (106.9237, 1375.21)(70.9462, 6574.09) FindByMolecularFeature 2 797.1716@1.0255 797.1716@1.0255 - 797.1716 1.0255 (796.1643, 2152.53)(797.1519, 1788.31)(798.1506, 1142.56) FindByMolecularFeature 2 7-hydroxy Tetranor Iloprost 7-hydroxy Tetranor Iloprost [ C18 H26 O5, overall=82.91, db=82.91, CAS ID=93128-32-6, METLIN ID=781 ] 93128-32-6 7-hydroxy Tetranor Iloprost - 368.1835 2.4264998 82.91 (367.1762, 4289.84)(368.1798, 979.91) FindByMolecularFeature C18 H26 O5 2 7-keto-n-caprylic acid 7-keto-n-caprylic acid [ C8 H14 O3, overall=79.61, db=79.61, Lipid ID=LMFA01060021, METLIN ID=35716 ] 7-keto-n-caprylic acid - 158.0943 2.369 79.61 (157.087, 9519.58)(158.0897, 1308.84) FindByMolecularFeature C8 H14 O3 2 LMFA01060021 7-nonynoic acid 7-nonynoic acid [ C9 H14 O2, overall=77.98, db=77.98, METLIN ID=35162 ] 7-nonynoic acid - 154.099 1.0975001 77.98 (307.1886, 1346.71)(353.201, 794.35)(153.0917, 4404.1)(154.0949, 688.14) FindByMolecularFeature C9 H14 O2 2 7-Sulfocholic acid -1.459 7-Sulfocholic acid [ C24 H40 O8 S, overall=90.53, db=90.53, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid -1.459 - 488.2441 1.459 90.53 (487.2369, 8757.04)(488.2405, 1975.64)(489.2386, 1214.09) FindByMolecularFeature C24 H40 O8 S 2 HMDB02421 LMST04010444 80.9645@2.005 80.9645@2.005 - 80.9645 2.005 (79.9573, 22625.25)(80.9645, 711.81) FindByMolecularFeature 2 80.9648@0.953 80.9648@0.953 - 80.9648 0.953 (79.9575, 50648.91)(80.9653, 5240.72) FindByMolecularFeature 2 809.366@1.507 809.366@1.507 - 809.366 1.507 (808.3587, 5490.5)(809.3613, 2536.3)(810.3739, 8817.51)(811.3763, 3879.66)(812.3833, 1735.61) FindByMolecularFeature 2 825.16@1.043 825.16@1.043 - 825.16 1.043 (824.1527, 1267.72)(825.1515, 970.92)(826.1414, 968.21) FindByMolecularFeature 2 840.6103@1.333 840.6103@1.333 - 840.6103 1.333 (839.6032, 2137.37)(840.6053, 1580.61) FindByMolecularFeature 2 8-D-Olivosyl-landomycin 8-D-Olivosyl-landomycin [ C25 H24 O9, overall=60.53, db=60.53, KEGG ID=C18778, METLIN ID=72548 ] 8-D-Olivosyl-landomycin - 514.1503 5.4315 60.53 C18778 (513.1431, 3086.3)(514.1466, 986.92) FindByMolecularFeature C25 H24 O9 2 8-D-Olivosyl-landomycin -5.52 8-D-Olivosyl-landomycin [ C25 H24 O9, overall=48.82, db=48.82, KEGG ID=C18778, METLIN ID=72548 ] 8-D-Olivosyl-landomycin -5.52 - 468.1453 5.52 48.82 C18778 (467.1385, 1335.89)(513.1433, 3720.59)(514.148, 1977.97)(515.1437, 393.71) FindByMolecularFeature C25 H24 O9 2 8-D-Olivosyl-landomycin -5.631 8-D-Olivosyl-landomycin [ C25 H24 O9, overall=55.18, db=55.18, KEGG ID=C18778, METLIN ID=72548 ] 8-D-Olivosyl-landomycin -5.631 - 514.1502 5.631 55.18 C18778 (513.143, 6943.44)(514.1491, 1853.29) FindByMolecularFeature C25 H24 O9 2 8E,10E-Pentadecadienyl acetate 8E,10E-Pentadecadienyl acetate [ C17 H30 O2, overall=64.75, db=64.75, Lipid ID=LMFA05000382, METLIN ID=46333 ] 8E,10E-Pentadecadienyl acetate - 266.2228 1.1115 64.75 (265.2175, 3487.27)(266.2208, 719.26)(311.2201, 4084.76)(312.2237, 805.09) FindByMolecularFeature C17 H30 O2 2 LMFA05000382 8-tridecynoic acid -1.115 8-tridecynoic acid [ C13 H22 O2, overall=44.72, db=44.72, METLIN ID=35255 ] 8-tridecynoic acid -1.115 - 210.1615 1.115 44.72 (209.155, 2324.27)(210.1531, 871.72)(255.1595, 2281.54) FindByMolecularFeature C13 H22 O2 2 92.9745@2.3060002 92.9745@2.3060002 - 92.9745 2.3060002 (127.9438, 2116.21)(91.9674, 1456.77) FindByMolecularFeature 2 94.0362@1.197 94.0362@1.197 - 94.0362 1.197 (93.0289, 10230.59)(153.0506, 907.06)(139.0364, 808.0) FindByMolecularFeature 2 986.1638@1.019 986.1638@1.019 - 986.1638 1.019 (985.1566, 1943.47)(986.1553, 1813.19)(987.152, 3740.21)(988.1521, 3207.94)(989.149, 3048.98) FindByMolecularFeature 2 988.1611@1.0185001 988.1611@1.0185001 - 988.1611 1.0185001 (987.1538, 2787.69)(988.1523, 2408.88)(989.1482, 2511.8)(990.1446, 1320.2)(991.1231, 360.96) FindByMolecularFeature 2 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=83.20, db=83.20, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275 - 346.2354 1.6275 83.2 (345.2281, 6004.86)(346.2315, 1335.57) FindByMolecularFeature C18 H34 O6 2 LMFA01040012 9-Hydroxy-2,6-dichlorodibenzofuran 9-Hydroxy-2,6-dichlorodibenzofuran [ C12 H6 Cl2 O2, overall=53.02, db=53.02, KEGG ID=C15247, METLIN ID=70724 ] 9-Hydroxy-2,6-dichlorodibenzofuran - 251.9727 1.247 53.02 C15247 (250.9663, 7998.48)(251.9687, 2518.82) FindByMolecularFeature C12 H6 Cl2 O2 2 9-undecynoic acid 9-undecynoic acid [ C11 H18 O2, overall=73.46, db=73.46, METLIN ID=35271 ] 9-undecynoic acid - 182.1303 1.2490001 73.46 (181.1236, 1103.74)(227.1284, 3816.49)(228.1327, 791.57) FindByMolecularFeature C11 H18 O2 2 Abu-Asp-OH Abu-Asp-OH [ C13 H14 N2 O8, overall=62.39, db=62.39, METLIN ID=65050 ] Abu-Asp-OH - 326.0767 2.0865002 62.39 (325.0694, 9905.37)(326.0727, 1518.81)(327.0681, 3186.95)(371.073, 912.08) FindByMolecularFeature C13 H14 N2 O8 2 Abu-Asp-OH -2.118 Abu-Asp-OH [ C13 H14 N2 O8, overall=61.56, db=61.56, METLIN ID=65050 ] Abu-Asp-OH -2.118 - 326.0766 2.118 61.56 (325.0693, 9444.93)(326.0733, 1978.7)(327.0683, 3298.71)(371.07, 960.91) FindByMolecularFeature C13 H14 N2 O8 2 Acarbose (component 1) Acarbose (component 1) [ C13 H21 N O7, overall=73.58, db=73.58, CAS ID=, METLIN ID=769 ] Acarbose (component 1) - 363.1518 1.3594999 73.58 (362.1446, 6522.52)(363.1464, 1333.98) FindByMolecularFeature C13 H21 N O7 2 Acarbose (Glucobay) Acarbose (Glucobay) [ C25 H43 N O18, overall=66.72, db=66.72, CAS ID=56180-94-0, KEGG ID=C06802, METLIN ID=756 ] 56180-94-0 Acarbose (Glucobay) - 705.2689 6.0565 66.72 C06802 (704.2616, 4157.44)(705.2653, 1608.61) FindByMolecularFeature C25 H43 N O18 2 Acarbose (M8) Acarbose (M8) [ C12 H23 N O9, overall=45.12, db=45.12, CAS ID=, METLIN ID=766 ] Acarbose (M8) - 325.1351 1.832 45.12 (324.1275, 2156.6)(325.1325, 746.3) FindByMolecularFeature C12 H23 N O9 2 Acesulfame-K Acesulfame-K [ C4 H5 N O4 S, overall=99.57, db=99.57, CAS ID=55589-62-3, METLIN ID=73544 ] 55589-62-3 Acesulfame-K - 162.9941 0.8965 99.57 (161.9867, 89166.78)(162.9895, 5182.97)(163.9843, 4131.35) FindByMolecularFeature C4 H5 N O4 S 2 Acetylshikonin -1.6105001 Acetylshikonin [ C18 H18 O6, overall=99.09, db=99.09, CAS ID=24502-78-1, KEGG ID=C17413, METLIN ID=71671 ] 24502-78-1 Acetylshikonin -1.6105001 - 330.1101 1.6105001 99.09 C17413 (329.1028, 21131.14)(330.1064, 4259.16)(331.1065, 809.77)(389.1235, 734.2) FindByMolecularFeature C18 H18 O6 2 Ala Gln Phe Ala Gln Phe [ C17 H24 N4 O5, overall=70.40, db=70.40, METLIN ID=18185 ] Ala Gln Phe - 364.1733 2.9185 70.4 (363.1661, 4563.96)(364.1727, 673.97) FindByMolecularFeature C17 H24 N4 O5 2 Alanylclavam Alanylclavam [ C8 H12 N2 O4, overall=38.51, db=38.51, KEGG ID=C17360, METLIN ID=71634 ] Alanylclavam - 200.0794 5.6745 38.51 C17360 (399.1507, 1630.02)(445.1571, 1464.23)(199.0745, 844.72) FindByMolecularFeature C8 H12 N2 O4 2 Alanylclavam -1.13 Alanylclavam [ C8 H12 N2 O4, overall=42.34, db=42.34, KEGG ID=C17360, METLIN ID=71634 ] Alanylclavam -1.13 - 200.0812 1.13 42.34 C17360 (399.1538, 1102.6)(199.0735, 2113.91)(259.0962, 1517.0) FindByMolecularFeature C8 H12 N2 O4 2 alatolide alatolide [ C19 H26 O6, overall=83.52, db=83.52, KEGG ID=C09290, METLIN ID=53391 ] alatolide - 350.173 2.063 83.52 C09290 (349.1657, 4747.9)(350.1686, 1057.56) FindByMolecularFeature C19 H26 O6 2 alatolide -2.8825 alatolide [ C19 H26 O6, overall=80.55, db=80.55, KEGG ID=C09290, METLIN ID=53391 ] alatolide -2.8825 - 350.1728 2.8825 80.55 C09290 (349.1655, 4114.68)(350.1701, 982.54) FindByMolecularFeature C19 H26 O6 2 Alfentanil -1.5295 Alfentanil [ C21 H32 N6 O3, overall=71.78, db=71.78, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -1.5295 - 476.2748 1.5295 71.78 C08005 (475.2675, 4349.3)(476.2699, 1515.45)(477.2776, 820.31) FindByMolecularFeature C21 H32 N6 O3 2 Alfentanil -1.8429999 Alfentanil [ C21 H32 N6 O3, overall=71.44, db=71.44, CAS ID=71195-58-9, KEGG ID=C08005, METLIN ID=844 ] 71195-58-9 Alfentanil -1.8429999 - 476.2746 1.8429999 71.44 C08005 (475.2673, 4937.77)(476.271, 1789.96) FindByMolecularFeature C21 H32 N6 O3 2 Allosamidine Allosamidine [ C25 H42 N4 O14, overall=44.45, db=44.45, CAS ID=103782-08-7, KEGG ID=C05346, METLIN ID=66309 ] 103782-08-7 Allosamidine - 682.2942 5.969 44.45 C05346 (681.2869, 2953.29)(682.292, 1260.46) FindByMolecularFeature C25 H42 N4 O14 2 alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid [ C15 H13 N O3, overall=78.77, db=78.77, KEGG ID=C15120, METLIN ID=70611 ] alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid - 301.0944 1.5109999 78.77 C15120 (300.0871, 3941.04)(301.0915, 877.87) FindByMolecularFeature C15 H13 N O3 2 Alteichin -3.4125 Alteichin [ C20 H14 O6, overall=79.94, db=79.94, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ] 88899-62-1 Alteichin -3.4125 - 350.0785 3.4125 79.94 C10295 (349.0712, 7510.65)(350.0759, 1326.74)(351.0741, 723.08) FindByMolecularFeature C20 H14 O6 2 Amprenavir Amprenavir [ C25 H35 N3 O6 S, overall=44.42, db=44.42, CAS ID=161814-49-9, KEGG ID=C08086, METLIN ID=66806 ] 161814-49-9 Amprenavir - 565.2498 1.9015 44.42 C08086 (564.2425, 7298.13)(565.246, 2240.89) FindByMolecularFeature C25 H35 N3 O6 S 2 Amprenavir -3.2565 Amprenavir [ C25 H35 N3 O6 S, overall=40.72, db=40.72, CAS ID=161814-49-9, KEGG ID=C08086, METLIN ID=66806 ] 161814-49-9 Amprenavir -3.2565 - 565.2503 3.2565 40.72 C08086 (564.243, 6221.78)(565.2457, 2089.68) FindByMolecularFeature C25 H35 N3 O6 S 2 Ancitabine Ancitabine [ C9 H11 N3 O4, overall=55.34, db=55.34, CAS ID=10212-25-6, METLIN ID=44413 ] 10212-25-6 Ancitabine - 225.0748 2.161 55.34 (224.0675, 2800.22)(225.074, 664.02) FindByMolecularFeature C9 H11 N3 O4 2 Androsterone glucuronide Androsterone glucuronide [ C25 H38 O8, overall=98.51, db=98.51, CAS ID=1852-43-3, KEGG ID=C11135, METLIN ID=2796, HMP ID=HMDB02829 ] 1852-43-3 Androsterone glucuronide - 466.256 1.8594999 98.51 C11135 (465.2487, 28451.28)(466.2519, 7588.66)(467.2553, 1456.91) FindByMolecularFeature C25 H38 O8 2 HMDB02829 Anisole -0.775 Anisole [ C7 H8 O, overall=53.11, db=53.11, CAS ID=100-66-3, KEGG ID=C01403, METLIN ID=65588 ] 100-66-3 Anisole -0.775 - 108.0571 0.775 53.11 C01403 (107.0498, 5336.84)(108.0504, 1004.46) FindByMolecularFeature C7 H8 O 2 Antimony tartrate Antimony tartrate [ C8 H6 O12 Sb2, overall=25.87, db=25.87, CAS ID=28300-74-5, KEGG ID=C11340, METLIN ID=69003 ] 28300-74-5 Antimony tartrate - 535.7969 5.773 25.87 C11340 (534.7902, 2035.41)(1106.5651, 879.76) FindByMolecularFeature C8 H6 O12 Sb2 2 Antirrhinoside Antirrhinoside [ C15 H22 O10, overall=64.78, db=64.78, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ] 20770-65-4 Antirrhinoside - 362.1209 6.053 64.78 C09768 (361.1137, 3193.48)(362.1161, 732.43)(363.1221, 962.19)(421.1345, 3634.38)(422.1385, 1145.59)(407.1195, 2037.89)(408.1219, 908.96) FindByMolecularFeature C15 H22 O10 2 Archaetidylglycerol-myo-inositol Archaetidylglycerol-myo-inositol [ C50 H101 O11 P, overall=57.74, db=57.74, Lipid ID=LMGP06040001, METLIN ID=81171 ] Archaetidylglycerol-myo-inositol - 968.7311 1.3599999 57.74 (967.7238, 1992.17)(968.7272, 1312.45) FindByMolecularFeature C50 H101 O11 P 2 LMGP06040001 Archangelolide Archangelolide [ C29 H40 O10, overall=38.83, db=38.83, CAS ID=41929-11-7, KEGG ID=C09296, METLIN ID=67582 ] 41929-11-7 Archangelolide - 594.267 3.2565 38.83 C09296 (593.2598, 1536.11)(594.2717, 787.87)(595.2722, 849.23) FindByMolecularFeature C29 H40 O10 2 Arg Phe Pro Arg Phe Pro [ C20 H30 N6 O4, overall=55.11, db=55.11, METLIN ID=22897 ] Arg Phe Pro - 418.2348 1.3299999 55.11 (417.2275, 3512.41)(418.2273, 1424.27) FindByMolecularFeature C20 H30 N6 O4 2 Arg Trp Arg -2.537 Arg Trp Arg [ C23 H36 N10 O4, overall=56.23, db=56.23, METLIN ID=22088 ] Arg Trp Arg -2.537 - 516.2949 2.537 56.23 (551.2636, 1412.69)(515.2864, 1621.12)(516.2872, 891.43) FindByMolecularFeature C23 H36 N10 O4 2 Argyrolobine -3.367 Argyrolobine [ C15 H22 N2 O2, overall=61.50, db=61.50, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine -3.367 - 262.168 3.367 61.5 C10754 (261.1608, 3773.46)(262.1631, 1284.21) FindByMolecularFeature C15 H22 N2 O2 2 Argyrolobine -3.5085 Argyrolobine [ C15 H22 N2 O2, overall=73.23, db=73.23, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine -3.5085 - 262.1683 3.5085 73.23 C10754 (261.161, 2821.13)(262.1649, 719.19) FindByMolecularFeature C15 H22 N2 O2 2 Artemether Artemether [ C16 H26 O5, overall=77.12, db=77.12, CAS ID=71963-77-4, METLIN ID=603 ] 71963-77-4 Artemether - 358.1988 1.535 77.12 (357.1915, 3449.48)(358.1965, 844.69) FindByMolecularFeature C16 H26 O5 2 Artoindonesianin A -3.2625 Artoindonesianin A [ C35 H38 O7, overall=59.61, db=59.61, Lipid ID=LMPK12111516, METLIN ID=49938 ] Artoindonesianin A -3.2625 - 570.265 3.2625 59.61 (569.2571, 1960.91)(570.2619, 731.13) FindByMolecularFeature C35 H38 O7 2 LMPK12111516 Asn Phe Lys Asn Phe Lys [ C19 H29 N5 O5, overall=57.52, db=57.52, METLIN ID=22790 ] Asn Phe Lys - 407.2147 1.3915 57.52 (406.2074, 4525.91)(407.2088, 1399.13) FindByMolecularFeature C19 H29 N5 O5 2 Asn Trp Leu Asn Trp Leu [ C21 H29 N5 O5, overall=67.45, db=67.45, METLIN ID=19520 ] Asn Trp Leu - 431.2156 1.58 67.45 (430.2073, 4330.58)(431.2121, 1301.39) FindByMolecularFeature C21 H29 N5 O5 2 Aurasperone D Aurasperone D [ C31 H24 O10, overall=69.83, db=69.83, CAS ID=67924-64-5, KEGG ID=C08995, METLIN ID=67336 ] 67924-64-5 Aurasperone D - 616.1615 1.463 69.83 C08995 (615.1543, 4895.23)(616.1574, 2145.13)(617.1588, 922.71) FindByMolecularFeature C31 H24 O10 2 Avermectin A2a aglycone Avermectin A2a aglycone [ C35 H52 O9, overall=63.21, db=63.21, CAS ID=, KEGG ID=C11972, METLIN ID=63696 ] Avermectin A2a aglycone - 662.3659 1.344 63.21 C11972 (661.3588, 2197.99)(662.3615, 1111.78) FindByMolecularFeature C35 H52 O9 2 Avermectin B1b aglycone -1.0295 Avermectin B1b aglycone [ C33 H46 O8, overall=69.07, db=69.07, CAS ID=, KEGG ID=C11963, METLIN ID=63686 ] Avermectin B1b aglycone -1.0295 - 570.3216 1.0295 69.07 C11963 (569.3143, 3974.12)(570.316, 1444.22)(571.3202, 952.49) FindByMolecularFeature C33 H46 O8 2 Ayapin Ayapin [ C10 H6 O4, overall=31.53, db=31.53, KEGG ID=C18078, METLIN ID=72015 ] Ayapin - 190.0262 2.4245 31.53 C18078 (224.9939, 1121.54)(189.0213, 1422.78)(235.0235, 968.22) FindByMolecularFeature C10 H6 O4 2 Baptifoline -3.5265002 Baptifoline [ C15 H20 N2 O2, overall=67.59, db=67.59, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -3.5265002 - 306.1578 3.5265002 67.59 C10755 (305.1505, 3553.27)(306.1525, 1027.78) FindByMolecularFeature C15 H20 N2 O2 2 Baptifoline -3.586 Baptifoline [ C15 H20 N2 O2, overall=73.54, db=73.54, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -3.586 - 260.1519 3.586 73.54 C10755 (259.1453, 5161.58)(260.1482, 1337.62) FindByMolecularFeature C15 H20 N2 O2 2 BAY-60-7550 -2.0805001 BAY-60-7550 [ C27 H32 N4 O4, overall=59.44, db=59.44, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 -2.0805001 - 476.2407 2.0805001 59.44 (511.2102, 12502.86)(512.2131, 3650.09)(513.2144, 4942.67)(514.2196, 1492.32)(515.2359, 2394.56)(475.2334, 10571.04)(476.2376, 2901.09)(477.2461, 1554.66) FindByMolecularFeature C27 H32 N4 O4 2 Beclomethasone dipropionate Beclomethasone dipropionate [ C28 H37 Cl O7, overall=58.62, db=58.62, CAS ID=5534-09-8, KEGG ID=C07813, METLIN ID=1247 ] 9/8/5534 Beclomethasone dipropionate - 520.2233 1.494 58.62 C07813 (519.2157, 2918.96)(520.2199, 1370.1) FindByMolecularFeature C28 H37 Cl O7 2 Benthiavalicarb isopropyl Benthiavalicarb isopropyl [ C18 H24 F N3 O3 S, overall=90.70, db=90.70, CAS ID=177406-68-7, KEGG ID=C18415, METLIN ID=72223 ] 177406-68-7 Benthiavalicarb isopropyl - 381.1528 2.1 90.7 C18415 (380.1455, 7939.39)(381.1487, 1956.42)(382.141, 804.81) FindByMolecularFeature C18 H24 F N3 O3 S 2 Benzal chloride -7.2395 Benzal chloride [ C7 H6 Cl2, overall=60.49, db=60.49, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ] 98-87-3 Benzal chloride -7.2395 - 159.9858 7.2395 60.49 C19165 (158.9785, 9996.18)(159.9802, 2108.4)(160.9767, 1314.1) FindByMolecularFeature C7 H6 Cl2 2 Bestatin Bestatin [ C16 H24 N2 O4, overall=68.09, db=68.09, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin - 308.1731 2.611 68.09 C00732 (343.1415, 1207.78)(307.1661, 3852.09)(308.1698, 1152.65)(353.173, 820.23) FindByMolecularFeature C16 H24 N2 O4 2 Biliverdin IX Biliverdin IX [ C33 H34 N4 O6, overall=49.39, db=49.39, CAS ID=114-25-0, KEGG ID=C00500, METLIN ID=6608, HMP ID=HMDB02309 ] 114-25-0 Biliverdin IX - 628.258 1.0295 49.39 C00500 (627.2507, 3380.46)(628.2527, 1271.35) FindByMolecularFeature C33 H34 N4 O6 2 HMDB02309 Bis(4-hydroxyphenyl)methanol Bis(4-hydroxyphenyl)methanol [ C13 H12 O3, overall=51.78, db=51.78, KEGG ID=C18215, METLIN ID=72075 ] Bis(4-hydroxyphenyl)methanol - 216.0784 1.2305 51.78 C18215 (215.0709, 1964.67)(261.0765, 2345.13)(262.0768, 699.53) FindByMolecularFeature C13 H12 O3 2 Braxoron Braxoron [ C21 H27 Br O3, overall=69.94, db=69.94, CAS ID=2527-11-9, KEGG ID=C14647, METLIN ID=70230 ] 11/9/2527 Braxoron - 406.1133 2.236 69.94 C14647 (405.106, 2104.92)(406.1096, 576.38)(407.105, 1411.62) FindByMolecularFeature C21 H27 Br O3 2 Brevetoxin C Brevetoxin C [ C49 H69 Cl O14, overall=36.58, db=36.58, CAS ID=82983-92-4, KEGG ID=C20015, METLIN ID=73500 ] 82983-92-4 Brevetoxin C - 962.4487 1.01 36.58 C20015 (961.4415, 13820.68)(962.4451, 7537.18) FindByMolecularFeature C49 H69 Cl O14 2 Bryophyllin A Bryophyllin A [ C26 H32 O8, overall=76.15, db=76.15, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ] 105608-32-0 Bryophyllin A - 472.2092 1.2625 76.15 C08852 (507.1804, 1309.39)(471.2015, 6526.79)(472.2057, 2051.38) FindByMolecularFeature C26 H32 O8 2 Bryophyllin A -1.4825001 Bryophyllin A [ C26 H32 O8, overall=76.35, db=76.35, CAS ID=105608-32-0, KEGG ID=C08852, METLIN ID=67226 ] 105608-32-0 Bryophyllin A -1.4825001 - 472.2092 1.4825001 76.35 C08852 (507.1784, 1146.46)(471.2016, 10098.46)(472.2045, 3106.88) FindByMolecularFeature C26 H32 O8 2 Busulfan Busulfan [ C6 H14 O6 S2, overall=52.24, db=52.24, CAS ID=55-98-1, KEGG ID=C06862, METLIN ID=546 ] 55-98-1 Busulfan - 292.0306 1.8745 52.24 C06862 (291.0233, 4810.69)(292.0254, 589.9) FindByMolecularFeature C6 H14 O6 S2 2 Butopyronoxyl -1.2939999 Butopyronoxyl [ C12 H18 O4, overall=86.12, db=86.12, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl -1.2939999 - 226.1206 1.2939999 86.12 C19142 (225.1134, 6702.11)(226.1161, 850.96) FindByMolecularFeature C12 H18 O4 2 Byakangelicin Byakangelicin [ C17 H18 O7, overall=73.17, db=73.17, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ] 482-25-7 Byakangelicin - 334.1048 1.3759999 73.17 C09141 (333.0976, 3602.26)(334.1001, 936.49) FindByMolecularFeature C17 H18 O7 2 C10 H N O3 S [ C10 H N O3 S, overall=19.47, db=0.00, mfg=38.94 ] C10 H N O3 S - 214.9706 0.819 19.47 (213.9632, 3896.68)(214.9657, 958.57) FindByMolecularFeature C10 H N O3 S 2 C10 H10 Cl N O4 [ C10 H10 Cl N O4, overall=37.88, db=0.00, mfg=75.77 ] C10 H10 Cl N O4 - 243.0299 1.599 37.88 (242.0226, 4952.76)(243.0255, 1138.23)(244.0192, 2647.72) FindByMolecularFeature C10 H10 Cl N O4 2 C10 H10 O10 S3 [ C10 H10 O10 S3, overall=42.50, db=0.00, mfg=84.99 ] C10 H10 O10 S3 - 385.9423 6.0105 42.5 (384.935, 5226.8)(385.9387, 677.6)(386.9389, 633.47) FindByMolecularFeature C10 H10 O10 S3 2 C10 H10 O3 S3 [ C10 H10 O3 S3, overall=47.61, db=0.00, mfg=95.22 ] C10 H10 O3 S3 - 273.9794 2.0065 47.61 (272.9721, 7267.16)(273.975, 893.87)(274.9681, 1328.61) FindByMolecularFeature C10 H10 O3 S3 2 C10 H14 O5 [ C10 H14 O5, overall=42.88, db=0.00, mfg=85.75 ] C10 H14 O5 - 214.0841 1.63 42.88 (427.1613, 1757.11)(249.0549, 832.76)(213.0768, 14118.29)(214.0806, 1813.09) FindByMolecularFeature C10 H14 O5 2 C10 H18 O4 S [ C10 H18 O4 S, overall=47.45, db=0.00, mfg=94.90 ] C10 H18 O4 S - 234.093 2.7725 47.45 (233.0857, 11132.89)(234.0888, 1190.77)(235.0814, 901.37) FindByMolecularFeature C10 H18 O4 S 2 C10 H2 N O6 S5 [ C10 H2 N O6 S5, overall=31.45, db=0.00, mfg=62.89 ] C10 H2 N O6 S5 - 391.8482 7.002 31.45 (390.8409, 2081.13)(391.8542, 635.26)(392.8366, 677.93) FindByMolecularFeature C10 H2 N O6 S5 2 C10 H25 N6 O3 S3 [ C10 H25 N6 O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C10 H25 N6 O3 S3 - 373.1155 6.064 23.81 (372.1086, 2432.65)(418.1132, 2129.52) FindByMolecularFeature C10 H25 N6 O3 S3 2 C10 H4 N O S4 [ C10 H4 N O S4, overall=33.81, db=0.00, mfg=67.63 ] C10 H4 N O S4 - 281.9155 5.7749996 33.81 (280.9082, 2814.01)(281.9189, 649.07)(282.9069, 888.29)(340.9331, 535.56) FindByMolecularFeature C10 H4 N O S4 2 C10 H4 N3 O S3 [ C10 H4 N3 O S3, overall=41.24, db=0.00, mfg=82.49 ] C10 H4 N3 O S3 - 277.9532 3.8305001 41.24 (276.946, 3843.82)(277.9473, 707.94)(278.9353, 696.13) FindByMolecularFeature C10 H4 N3 O S3 2 C10 H5 N3 O S5 -2.861 [ C10 H5 N3 O S5, overall=43.09, db=0.00, mfg=86.17 ] C10 H5 N3 O S5 -2.861 - 342.9019 2.861 43.09 (341.8947, 3900.02)(342.8974, 753.0)(343.8923, 1109.36) FindByMolecularFeature C10 H5 N3 O S5 2 C11 H11 N O S [ C11 H11 N O S, overall=23.78, db=0.00, mfg=47.55 ] C11 H11 N O S - 205.0552 1.217 23.78 (455.1103, 559.45)(204.0479, 2551.5)(205.0505, 883.64) FindByMolecularFeature C11 H11 N O S 2 C11 H14 N8 [ C11 H14 N8, overall=36.85, db=0.00, mfg=73.71 ] C11 H14 N8 - 258.1326 1.2114999 36.85 (257.1262, 7886.74)(258.1261, 1500.51) FindByMolecularFeature C11 H14 N8 2 C11 H17 N S3 [ C11 H17 N S3, overall=42.57, db=0.00, mfg=85.14 ] C11 H17 N S3 - 259.0516 1.365 42.57 (258.0443, 6733.95)(259.0495, 1162.72)(260.0424, 720.31) FindByMolecularFeature C11 H17 N S3 2 C11 H2 Cl N2 O2 [ C11 H2 Cl N2 O2, overall=23.79, db=0.00, mfg=47.57 ] C11 H2 Cl N2 O2 - 228.9801 1.4875 23.79 (263.9494, 2926.44)(227.9731, 1711.45) FindByMolecularFeature C11 H2 Cl N2 O2 2 C11 H4 Cl2 O3 [ C11 H4 Cl2 O3, overall=23.81, db=0.00, mfg=47.61 ] C11 H4 Cl2 O3 - 253.9532 2.212 23.81 (252.9458, 2513.78)(253.9442, 909.52)(298.952, 2672.66) FindByMolecularFeature C11 H4 Cl2 O3 2 C11 H7 Cl N4 S3 [ C11 H7 Cl N4 S3, overall=36.28, db=0.00, mfg=72.56 ] C11 H7 Cl N4 S3 - 325.9521 1.599 36.28 (324.9448, 3436.61)(325.9463, 1072.17)(326.9437, 1412.83) FindByMolecularFeature C11 H7 Cl N4 S3 2 C12 H12 N6 O2 S4 [ C12 H12 N6 O2 S4, overall=47.62, db=0.00, mfg=95.24 ] C12 H12 N6 O2 S4 - 399.9902 1.2135 47.62 (398.9829, 6107.39)(399.9851, 1048.46)(400.9796, 978.08) FindByMolecularFeature C12 H12 N6 O2 S4 2 C12 H17 N2 O S [ C12 H17 N2 O S, overall=34.15, db=0.00, mfg=68.30 ] C12 H17 N2 O S - 237.1063 0.966 34.15 (236.099, 4536.48)(237.103, 977.26) FindByMolecularFeature C12 H17 N2 O S 2 C12 H4 N O6 S [ C12 H4 N O6 S, overall=36.69, db=0.00, mfg=73.37 ] C12 H4 N O6 S - 289.9755 1.597 36.69 (324.945, 2540.88)(325.9474, 819.89)(326.9446, 1102.91)(288.9677, 990.11) FindByMolecularFeature C12 H4 N O6 S 2 C12 H6 O3 S3 [ C12 H6 O3 S3, overall=41.49, db=0.00, mfg=82.97 ] C12 H6 O3 S3 - 293.9476 3.773 41.49 (292.9403, 3251.62)(293.9411, 708.22)(294.9384, 698.02) FindByMolecularFeature C12 H6 O3 S3 2 C12 H8 N8 S3 [ C12 H8 N8 S3, overall=35.43, db=0.00, mfg=70.86 ] C12 H8 N8 S3 - 360.0042 1.1125 35.43 (358.997, 4135.79)(359.9958, 1335.39)(360.9922, 1065.98) FindByMolecularFeature C12 H8 N8 S3 2 C13 H N O2 S3 [ C13 H N O2 S3, overall=38.76, db=0.00, mfg=77.52 ] C13 H N O2 S3 - 298.9166 0.954 38.76 (297.9094, 27633.9)(298.9104, 5283.85)(299.9114, 2284.22) FindByMolecularFeature C13 H N O2 S3 2 C13 H10 N8 O11 [ C13 H10 N8 O11, overall=40.67, db=0.00, mfg=81.34 ] C13 H10 N8 O11 - 454.0473 1.5085 40.67 (453.0399, 19092.01)(454.0437, 3180.06) FindByMolecularFeature C13 H10 N8 O11 2 C13 H25 Cl N9 O3 S [ C13 H25 Cl N9 O3 S, overall=23.81, db=0.00, mfg=47.61 ] C13 H25 Cl N9 O3 S - 422.1497 6.059 23.81 (421.1454, 2277.94)(467.1471, 2221.39) FindByMolecularFeature C13 H25 Cl N9 O3 S 2 C13 H5 N O6 S5 [ C13 H5 N O6 S5, overall=43.75, db=0.00, mfg=87.50 ] C13 H5 N O6 S5 - 430.8705 0.951 43.75 (429.8632, 3805.44)(430.8664, 826.18)(431.8633, 1044.27) FindByMolecularFeature C13 H5 N O6 S5 2 C14 H11 S2 [ C14 H11 S2, overall=30.75, db=0.00, mfg=61.49 ] C14 H11 S2 - 243.0322 2.322 30.75 (277.9972, 906.16)(242.0249, 3071.5)(243.0243, 924.33)(244.0174, 523.59) FindByMolecularFeature C14 H11 S2 2 C14 H2 N O7 S [ C14 H2 N O7 S, overall=29.76, db=0.00, mfg=59.52 ] C14 H2 N O7 S - 327.9561 1.668 29.76 (326.9486, 1729.17)(327.9508, 567.66)(372.9571, 989.0) FindByMolecularFeature C14 H2 N O7 S 2 C14 H2 N4 O3 S -2.8555 [ C14 H2 N4 O3 S, overall=29.82, db=0.00, mfg=59.64 ] C14 H2 N4 O3 S -2.8555 - 305.9856 2.8555 29.82 (304.9784, 3148.57)(305.98, 994.7) FindByMolecularFeature C14 H2 N4 O3 S 2 C14 H26 Cl2 N2 O3 S4 [ C14 H26 Cl2 N2 O3 S4, overall=35.71, db=0.00, mfg=71.41 ] C14 H26 Cl2 N2 O3 S4 - 468.0204 1.427 35.71 (467.0146, 2621.88)(468.0167, 894.48)(469.0075, 2278.05)(513.0205, 1120.59)(514.0235, 655.06) FindByMolecularFeature C14 H26 Cl2 N2 O3 S4 2 C14 H3 N O2 S3 [ C14 H3 N O2 S3, overall=42.20, db=0.00, mfg=84.40 ] C14 H3 N O2 S3 - 312.9322 0.954 42.2 (311.9247, 7815.69)(312.9285, 1179.49)(313.9319, 965.44) FindByMolecularFeature C14 H3 N O2 S3 2 C14 H3 N S3 -2.0055 [ C14 H3 N S3, overall=46.99, db=0.00, mfg=93.97 ] C14 H3 N S3 -2.0055 - 280.942 2.0055 46.99 (279.9347, 3708.06)(280.937, 555.49)(281.9313, 564.81) FindByMolecularFeature C14 H3 N S3 2 C14 H5 N3 O8 [ C14 H5 N3 O8, overall=41.11, db=0.00, mfg=82.23 ] C14 H5 N3 O8 - 343.0068 7.774 41.11 (341.9995, 4662.27)(343.0031, 687.07) FindByMolecularFeature C14 H5 N3 O8 2 C14 H9 Cl N7 O6 S4 [ C14 H9 Cl N7 O6 S4, overall=34.99, db=0.00, mfg=69.98 ] C14 H9 Cl N7 O6 S4 - 533.916 1.4254999 34.99 (532.9088, 19134.59)(533.9222, 5942.79)(534.9057, 11552.54) FindByMolecularFeature C14 H9 Cl N7 O6 S4 2 C15 H10 Cl N O7 S3 [ C15 H10 Cl N O7 S3, overall=23.81, db=0.00, mfg=47.62 ] C15 H10 Cl N O7 S3 - 446.9303 1.426 23.81 (445.92, 837.5)(491.929, 3318.61) FindByMolecularFeature C15 H10 Cl N O7 S3 2 C15 H10 N5 O12 [ C15 H10 N5 O12, overall=37.96, db=0.00, mfg=75.92 ] C15 H10 N5 O12 - 452.0319 1.5135 37.96 (451.0246, 9242.66)(452.0293, 2070.71) FindByMolecularFeature C15 H10 N5 O12 2 C15 H18 N2 O2 -2.1635 [ C15 H18 N2 O2, overall=35.29, db=0.00, mfg=70.59 ] C15 H18 N2 O2 -2.1635 - 258.137 2.1635 35.29 (257.1312, 1727.17)(303.1351, 4718.84)(304.1373, 1316.55) FindByMolecularFeature C15 H18 N2 O2 2 C15 H18 N2 O2 -2.4250002 [ C15 H18 N2 O2, overall=40.94, db=0.00, mfg=81.89 ] C15 H18 N2 O2 -2.4250002 - 258.1368 2.4250002 40.94 (257.13, 1716.39)(317.1501, 3451.76)(318.1523, 1411.27)(303.1349, 3234.31)(304.14, 575.15) FindByMolecularFeature C15 H18 N2 O2 2 C15 H2 Cl N3 O3 S [ C15 H2 Cl N3 O3 S, overall=23.81, db=0.00, mfg=47.61 ] C15 H2 Cl N3 O3 S - 338.9496 1.2295 23.81 (337.9394, 2190.11)(338.938, 1198.3)(339.9275, 1371.9)(383.9487, 5388.99) FindByMolecularFeature C15 H2 Cl N3 O3 S 2 C15 H2 N O4 [ C15 H2 N O4, overall=41.83, db=0.00, mfg=83.66 ] C15 H2 N O4 - 259.9992 0.78 41.83 (258.9919, 11067.86)(259.9954, 1847.4) FindByMolecularFeature C15 H2 N O4 2 C15 H29 Cl O12 [ C15 H29 Cl O12, overall=44.57, db=0.00, mfg=89.14 ] C15 H29 Cl O12 - 436.1344 5.5369997 44.57 (435.1274, 4493.42)(436.1308, 935.96)(437.1242, 1797.52) FindByMolecularFeature C15 H29 Cl O12 2 C15 H3 N2 O [ C15 H3 N2 O, overall=41.19, db=0.00, mfg=82.37 ] C15 H3 N2 O - 227.0252 0.912 41.19 (226.0179, 7482.39)(227.0196, 1110.94) FindByMolecularFeature C15 H3 N2 O 2 C15 H4 Cl N4 S3 [ C15 H4 Cl N4 S3, overall=23.80, db=0.00, mfg=47.61 ] C15 H4 Cl N4 S3 - 370.9295 1.698 23.8 (405.898, 2392.08)(369.9246, 1320.25) FindByMolecularFeature C15 H4 Cl N4 S3 2 C15 H8 N O12 S5 [ C15 H8 N O12 S5, overall=42.90, db=0.00, mfg=85.81 ] C15 H8 N O12 S5 - 553.8655 5.7460003 42.9 (552.8569, 4496.47)(553.8597, 916.72)(554.8613, 1240.58) FindByMolecularFeature C15 H8 N O12 S5 2 C15 H9 Cl N O6 [ C15 H9 Cl N O6, overall=24.83, db=0.00, mfg=49.67 ] C15 H9 Cl N O6 - 334.0152 2.2315 24.83 (333.008, 2972.55)(334.0004, 1038.13)(334.9944, 1431.72) FindByMolecularFeature C15 H9 Cl N O6 2 C16 H16 N9 O [ C16 H16 N9 O, overall=36.62, db=0.00, mfg=73.24 ] C16 H16 N9 O - 350.1475 1.329 36.62 (385.1167, 1054.18)(349.1403, 4506.85)(350.1441, 1295.25) FindByMolecularFeature C16 H16 N9 O 2 C16 H22 N2 O4 -2.8815 [ C16 H22 N2 O4, overall=40.15, db=0.00, mfg=80.30 ] C16 H22 N2 O4 -2.8815 - 306.1577 2.8815 40.15 (341.127, 2443.06)(342.1298, 777.69)(343.1265, 1353.85)(305.1501, 9641.78)(306.1535, 2199.76) FindByMolecularFeature C16 H22 N2 O4 2 C16 H27 Cl3 N3 O14 S [ C16 H27 Cl3 N3 O14 S, overall=44.75, db=0.00, mfg=89.49 ] C16 H27 Cl3 N3 O14 S - 622.0271 1.4195 44.75 (621.0199, 5862.61)(622.0249, 1246.43)(623.019, 5683.08)(624.023, 1616.75)(625.0151, 2600.14) FindByMolecularFeature C16 H27 Cl3 N3 O14 S 2 C16 H3 Cl3 O11 S5 [ C16 H3 Cl3 O11 S5, overall=23.59, db=0.00, mfg=47.19 ] C16 H3 Cl3 O11 S5 - 635.7336 5.771 23.59 (1316.4598, 723.58)(1317.4543, 606.08)(1318.4711, 562.16)(634.7277, 1289.65) FindByMolecularFeature C16 H3 Cl3 O11 S5 2 C16 H31 N4 O13 S3 [ C16 H31 N4 O13 S3, overall=45.54, db=0.00, mfg=91.08 ] C16 H31 N4 O13 S3 - 583.1052 0.9525 45.54 (582.0979, 9134.52)(583.0975, 1753.4)(584.0968, 1727.64) FindByMolecularFeature C16 H31 N4 O13 S3 2 C16 H8 N O3 [ C16 H8 N O3, overall=41.65, db=0.00, mfg=83.30 ] C16 H8 N O3 - 262.0516 2.6145 41.65 (261.0439, 3922.27)(262.046, 688.79) FindByMolecularFeature C16 H8 N O3 2 C17 H N2 O S [ C17 H N2 O S, overall=33.46, db=0.00, mfg=66.91 ] C17 H N2 O S - 280.9802 1.211 33.46 (279.9729, 3147.24)(280.9762, 873.86) FindByMolecularFeature C17 H N2 O S 2 C17 H16 Cl2 O6 [ C17 H16 Cl2 O6, overall=23.81, db=0.00, mfg=47.62 ] C17 H16 Cl2 O6 - 386.0322 1.189 23.81 (421.0018, 1157.06)(385.0245, 2029.94)(431.0311, 1817.69) FindByMolecularFeature C17 H16 Cl2 O6 2 C17 H18 N2 S3 [ C17 H18 N2 S3, overall=45.33, db=0.00, mfg=90.67 ] C17 H18 N2 S3 - 346.0616 1.2595 45.33 (381.031, 641.44)(345.0544, 6337.26)(346.0578, 1339.74)(347.0539, 994.79) FindByMolecularFeature C17 H18 N2 S3 2 C17 H2 N2 O S3 [ C17 H2 N2 O S3, overall=34.55, db=0.00, mfg=69.10 ] C17 H2 N2 O S3 - 345.9324 0.89199996 34.55 (344.9252, 4745.09)(345.9338, 1405.24)(346.9265, 885.32) FindByMolecularFeature C17 H2 N2 O S3 2 C17 H29 N O6 S3 [ C17 H29 N O6 S3, overall=38.35, db=0.00, mfg=76.69 ] C17 H29 N O6 S3 - 439.1138 1.162 38.35 (438.1066, 5829.84)(439.1152, 1056.83)(440.1169, 959.8) FindByMolecularFeature C17 H29 N O6 S3 2 C17 H3 N O S3 [ C17 H3 N O S3, overall=45.50, db=0.00, mfg=91.01 ] C17 H3 N O S3 - 332.9359 1.4305 45.5 (331.926, 1906.48)(332.9249, 658.16)(391.9504, 1200.81)(377.9348, 6503.58)(378.9378, 1290.94)(379.9347, 818.34) FindByMolecularFeature C17 H3 N O S3 2 C17 H36 N13 O S [ C17 H36 N13 O S, overall=46.94, db=0.00, mfg=93.88 ] C17 H36 N13 O S - 470.2878 2.366 46.94 (505.2575, 4765.72)(506.2611, 1515.73)(507.2554, 1899.7)(469.2804, 9402.05)(470.2841, 2638.33)(471.2798, 775.7) FindByMolecularFeature C17 H36 N13 O S 2 C17 H6 N O5 [ C17 H6 N O5, overall=41.82, db=0.00, mfg=83.64 ] C17 H6 N O5 - 304.0249 1.1025 41.82 (303.0176, 11794.98)(304.0215, 1946.69) FindByMolecularFeature C17 H6 N O5 2 C17 H6 N2 O18 S2 -5.6850004 [ C17 H6 N2 O18 S2, overall=30.48, db=0.00, mfg=60.97 ] C17 H6 N2 O18 S2 -5.6850004 - 589.9043 5.6850004 30.48 (1178.789, 874.72)(588.8977, 21067.15)(589.9017, 2983.1) FindByMolecularFeature C17 H6 N2 O18 S2 2 C17 H7 Cl O18 -1.0304999 [ C17 H7 Cl O18, overall=44.78, db=0.00, mfg=89.56 ] C17 H7 Cl O18 -1.0304999 - 533.9326 1.0304999 44.78 (532.9253, 3474.07)(533.9279, 756.26)(534.9223, 1327.99) FindByMolecularFeature C17 H7 Cl O18 2 C17 H9 N2 O2 [ C17 H9 N2 O2, overall=38.64, db=0.00, mfg=77.29 ] C17 H9 N2 O2 - 273.0673 1.9215 38.64 (272.06, 3792.17)(273.0609, 860.66) FindByMolecularFeature C17 H9 N2 O2 2 C18 H Cl N3 O4 S5 [ C18 H Cl N3 O4 S5, overall=37.10, db=0.00, mfg=74.20 ] C18 H Cl N3 O4 S5 - 517.8256 5.766 37.1 (516.8183, 3303.93)(517.8246, 682.64)(518.8173, 1585.13) FindByMolecularFeature C18 H Cl N3 O4 S5 2 C18 H10 N3 O6 S4 [ C18 H10 N3 O6 S4, overall=23.81, db=0.00, mfg=47.62 ] C18 H10 N3 O6 S4 - 491.9446 1.427 23.81 (526.9121, 1572.6)(490.938, 3460.05) FindByMolecularFeature C18 H10 N3 O6 S4 2 C18 H13 Cl N3 O [ C18 H13 Cl N3 O, overall=38.56, db=0.00, mfg=77.13 ] C18 H13 Cl N3 O - 322.0738 1.5815 38.56 (321.0678, 3321.93)(322.0683, 945.42)(323.0654, 1476.84) FindByMolecularFeature C18 H13 Cl N3 O 2 C18 H16 N8 O7 S2 [ C18 H16 N8 O7 S2, overall=47.07, db=0.00, mfg=94.15 ] C18 H16 N8 O7 S2 - 520.058 1.4944999 47.07 (519.0505, 10674.22)(520.053, 2695.82)(521.0527, 1402.13) FindByMolecularFeature C18 H16 N8 O7 S2 2 C18 H2 O S [ C18 H2 O S, overall=33.35, db=0.00, mfg=66.69 ] C18 H2 O S - 265.9825 1.1895 33.35 (264.9757, 8506.07)(265.9798, 2383.59)(310.9773, 839.94) FindByMolecularFeature C18 H2 O S 2 C18 H21 N8 O S4 [ C18 H21 N8 O S4, overall=35.42, db=0.00, mfg=70.85 ] C18 H21 N8 O S4 - 493.0696 2.0615 35.42 (492.0631, 2221.16)(493.0629, 744.54)(494.0689, 686.32) FindByMolecularFeature C18 H21 N8 O S4 2 C18 H28 Cl3 N O4 [ C18 H28 Cl3 N O4, overall=23.81, db=0.00, mfg=47.62 ] C18 H28 Cl3 N O4 - 427.1085 1.6715 23.81 (426.1008, 1781.02)(427.1042, 894.71)(472.1066, 1481.51) FindByMolecularFeature C18 H28 Cl3 N O4 2 C18 H3 N O4 [ C18 H3 N O4, overall=36.06, db=0.00, mfg=72.12 ] C18 H3 N O4 - 297.0066 1.8555 36.06 (331.9763, 1030.49)(295.9992, 2767.4)(297.0007, 758.2) FindByMolecularFeature C18 H3 N O4 2 C18 H3 N4 O S3 [ C18 H3 N4 O S3, overall=43.39, db=0.00, mfg=86.78 ] C18 H3 N4 O S3 - 386.9472 0.8945 43.39 (385.9396, 2485.14)(386.941, 729.2)(387.9349, 515.43) FindByMolecularFeature C18 H3 N4 O S3 2 C18 H31 Cl2 N3 O4 S [ C18 H31 Cl2 N3 O4 S, overall=37.04, db=0.00, mfg=74.08 ] C18 H31 Cl2 N3 O4 S - 455.1417 1.125 37.04 (490.1113, 1787.11)(491.1146, 584.78)(492.1071, 1760.71)(454.1342, 1335.76) FindByMolecularFeature C18 H31 Cl2 N3 O4 S 2 C18 H32 N9 [ C18 H32 N9, overall=48.12, db=0.00, mfg=96.24 ] C18 H32 N9 - 374.2779 5.1105003 48.12 (373.2706, 19347.34)(374.2739, 5197.97)(375.2766, 840.53) FindByMolecularFeature C18 H32 N9 2 C18 H38 N12 O2 [ C18 H38 N12 O2, overall=38.14, db=0.00, mfg=76.27 ] C18 H38 N12 O2 - 454.3239 1.1795 38.14 (453.3166, 3161.54)(454.3217, 879.76) FindByMolecularFeature C18 H38 N12 O2 2 C18 H4 N O6 [ C18 H4 N O6, overall=32.13, db=0.00, mfg=64.26 ] C18 H4 N O6 - 330.0036 1.592 32.13 (328.9964, 4126.2)(329.998, 1305.0) FindByMolecularFeature C18 H4 N O6 2 C18 H40 N3 O3 S4 [ C18 H40 N3 O3 S4, overall=44.18, db=0.00, mfg=88.35 ] C18 H40 N3 O3 S4 - 474.1941 6.0585003 44.18 (509.1641, 2062.91)(473.1876, 2217.25)(474.1884, 860.82)(519.1921, 6511.89)(520.1963, 1650.43)(521.1936, 1469.57) FindByMolecularFeature C18 H40 N3 O3 S4 2 C18 H7 Cl N O20 S [ C18 H7 Cl N O20 S, overall=23.81, db=0.00, mfg=47.62 ] C18 H7 Cl N O20 S - 623.8931 5.6835003 23.81 (1246.7777, 1768.97)(622.8898, 1113.8) FindByMolecularFeature C18 H7 Cl N O20 S 2 C19 H N O7 [ C19 H N O7, overall=36.22, db=0.00, mfg=72.45 ] C19 H N O7 - 354.976 1.369 36.22 (353.9688, 3821.63)(354.9724, 1090.98) FindByMolecularFeature C19 H N O7 2 C19 H N O8 S [ C19 H N O8 S, overall=39.36, db=0.00, mfg=78.72 ] C19 H N O8 S - 402.9426 0.78999996 39.36 (401.9353, 7249.08)(402.9365, 2525.57)(403.935, 962.46) FindByMolecularFeature C19 H N O8 S 2 C19 H N2 O4 -2.927 [ C19 H N2 O4, overall=33.59, db=0.00, mfg=67.18 ] C19 H N2 O4 -2.927 - 320.9925 2.927 33.59 (319.9853, 12464.53)(320.9975, 3771.37)(321.9911, 1851.28) FindByMolecularFeature C19 H N2 O4 2 C19 H10 N8 O5 [ C19 H10 N8 O5, overall=38.02, db=0.00, mfg=76.03 ] C19 H10 N8 O5 - 430.0794 1.2279999 38.02 (429.0697, 2151.63)(430.0722, 648.77) FindByMolecularFeature C19 H10 N8 O5 2 C19 H13 N14 O4 [ C19 H13 N14 O4, overall=39.57, db=0.00, mfg=79.14 ] C19 H13 N14 O4 - 501.1242 1.3245001 39.57 (500.1164, 3170.0)(501.1201, 909.23) FindByMolecularFeature C19 H13 N14 O4 2 C19 H28 Cl2 O [ C19 H28 Cl2 O, overall=23.81, db=0.00, mfg=47.62 ] C19 H28 Cl2 O - 342.1538 1.9560001 23.81 (377.1252, 1336.72)(341.1477, 2084.11)(387.1499, 1253.92) FindByMolecularFeature C19 H28 Cl2 O 2 C19 H6 Cl N3 O7 S [ C19 H6 Cl N3 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C19 H6 Cl N3 O7 S - 454.9609 1.4265001 23.81 (489.93, 3998.6)(954.9304, 551.49)(453.9542, 756.88) FindByMolecularFeature C19 H6 Cl N3 O7 S 2 C20 Cl O5 [ C20 Cl O5, overall=23.81, db=0.00, mfg=47.62 ] C20 Cl O5 - 354.9432 1.5915 23.81 (389.9128, 3626.19)(353.9354, 1382.78) FindByMolecularFeature C20 Cl O5 2 C20 H N S [ C20 H N S, overall=29.36, db=0.00, mfg=58.72 ] C20 H N S - 286.9856 1.4879999 29.36 (285.9783, 2619.1)(286.9742, 729.67) FindByMolecularFeature C20 H N S 2 C20 H18 N2 O8 [ C20 H18 N2 O8, overall=47.81, db=0.00, mfg=95.63 ] C20 H18 N2 O8 - 414.1057 1.875 47.81 (413.0984, 13073.81)(414.1029, 2970.13)(415.1065, 816.61) FindByMolecularFeature C20 H18 N2 O8 2 C20 H3 Cl N2 O12 [ C20 H3 Cl N2 O12, overall=42.47, db=0.00, mfg=84.94 ] C20 H3 Cl N2 O12 - 497.9366 1.424 42.47 (496.9293, 9915.92)(497.932, 2720.92)(498.9271, 3599.66) FindByMolecularFeature C20 H3 Cl N2 O12 2 C20 H3 Cl O [ C20 H3 Cl O, overall=31.99, db=0.00, mfg=63.99 ] C20 H3 Cl O - 293.9837 2.2094998 31.99 (292.9764, 4264.65)(293.9879, 1243.73)(294.9845, 1839.46)(338.9806, 880.01) FindByMolecularFeature C20 H3 Cl O 2 C20 H3 N2 O4 -2.9275 [ C20 H3 N2 O4, overall=36.89, db=0.00, mfg=73.78 ] C20 H3 N2 O4 -2.9275 - 335.008 2.9275 36.89 (334.0007, 3524.03)(335.0035, 967.13) FindByMolecularFeature C20 H3 N2 O4 2 C20 H30 N20 [ C20 H30 N20, overall=40.18, db=0.00, mfg=80.36 ] C20 H30 N20 - 550.2958 0.98 40.18 (549.2888, 6588.22)(550.2918, 2108.41) FindByMolecularFeature C20 H30 N20 2 C20 H32 N O S3 [ C20 H32 N O S3, overall=39.70, db=0.00, mfg=79.40 ] C20 H32 N O S3 - 398.1652 2.46 39.7 (397.1579, 3612.14)(398.1618, 1369.15)(399.1556, 823.75) FindByMolecularFeature C20 H32 N O S3 2 C20 H35 Cl N2 O19 S5 [ C20 H35 Cl N2 O19 S5, overall=36.93, db=0.00, mfg=73.87 ] C20 H35 Cl N2 O19 S5 - 802.0128 1.4254999 36.93 (801.0056, 2368.63)(802.0076, 1040.93)(803.0023, 1872.05) FindByMolecularFeature C20 H35 Cl N2 O19 S5 2 C20 H5 N O7 [ C20 H5 N O7, overall=37.78, db=0.00, mfg=75.55 ] C20 H5 N O7 - 371.0064 1.5929999 37.78 (369.9991, 6312.49)(371.0015, 1783.96) FindByMolecularFeature C20 H5 N O7 2 C20 H5 N4 O7 S [ C20 H5 N4 O7 S, overall=40.77, db=0.00, mfg=81.54 ] C20 H5 N4 O7 S - 444.9862 1.482 40.77 (443.9789, 8282.86)(444.9892, 2512.39)(445.9814, 998.49)(489.9853, 1296.6) FindByMolecularFeature C20 H5 N4 O7 S 2 C20 N2 O5 [ C20 N2 O5, overall=44.94, db=0.00, mfg=89.88 ] C20 N2 O5 - 347.9809 1.8745 44.94 (382.9501, 660.09)(346.9735, 5167.0)(347.9751, 1383.72)(348.9794, 749.05)(406.9942, 6029.39)(407.9962, 2194.3)(408.9994, 691.49)(392.9791, 17466.67)(393.9813, 4655.15)(394.9816, 1562.32) FindByMolecularFeature C20 N2 O5 2 C21 H15 Cl N5 O14 [ C21 H15 Cl N5 O14, overall=39.03, db=0.00, mfg=78.06 ] C21 H15 Cl N5 O14 - 596.0302 1.418 39.03 (595.023, 4225.01)(596.0297, 1224.46)(597.0217, 1844.16)(641.0279, 915.58) FindByMolecularFeature C21 H15 Cl N5 O14 2 C21 H15 N17 O8 [ C21 H15 N17 O8, overall=36.99, db=0.00, mfg=73.99 ] C21 H15 N17 O8 - 633.1276 1.4855 36.99 (632.1201, 3217.92)(633.1237, 1040.45) FindByMolecularFeature C21 H15 N17 O8 2 C21 H20 O14 S2 [ C21 H20 O14 S2, overall=47.41, db=0.00, mfg=94.82 ] C21 H20 O14 S2 - 560.0293 0.9525 47.41 (559.022, 6756.72)(560.0257, 1431.24)(561.0207, 1056.38) FindByMolecularFeature C21 H20 O14 S2 2 C21 H27 N12 O3 [ C21 H27 N12 O3, overall=38.36, db=0.00, mfg=76.73 ] C21 H27 N12 O3 - 495.2337 1.0525 38.36 (494.2264, 3417.59)(495.2271, 1087.53) FindByMolecularFeature C21 H27 N12 O3 2 C21 H29 Cl2 N O2 S2 [ C21 H29 Cl2 N O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C21 H29 Cl2 N O2 S2 - 461.1004 1.9554999 23.81 (460.0944, 1046.17)(520.1192, 753.38)(506.0987, 1869.3)(507.1093, 999.81) FindByMolecularFeature C21 H29 Cl2 N O2 S2 2 C21 H34 S3 [ C21 H34 S3, overall=37.74, db=0.00, mfg=75.48 ] C21 H34 S3 - 382.1803 0.913 37.74 (381.1739, 6128.69)(382.1759, 2041.53)(383.1787, 1554.71)(427.1794, 2336.94) FindByMolecularFeature C21 H34 S3 2 C21 H52 N7 O4 S5 [ C21 H52 N7 O4 S5, overall=37.57, db=0.00, mfg=75.13 ] C21 H52 N7 O4 S5 - 626.2707 3.2545 37.57 (625.2636, 4404.1)(626.264, 1566.02)(627.2495, 1444.09) FindByMolecularFeature C21 H52 N7 O4 S5 2 C22 H Cl N3 O19 S5 [ C22 H Cl N3 O19 S5, overall=29.91, db=0.00, mfg=59.81 ] C22 H Cl N3 O19 S5 - 805.7474 5.763 29.91 (804.7401, 2839.37)(805.7377, 872.3)(806.7394, 1162.12) FindByMolecularFeature C22 H Cl N3 O19 S5 2 C22 H11 N O11 [ C22 H11 N O11, overall=38.50, db=0.00, mfg=77.01 ] C22 H11 N O11 - 465.0336 2.6055 38.5 (464.0257, 4316.33)(465.0303, 1196.1) FindByMolecularFeature C22 H11 N O11 2 C22 H2 O14 S [ C22 H2 O14 S, overall=31.51, db=0.00, mfg=63.03 ] C22 H2 O14 S - 521.9165 5.981 31.51 (520.9092, 5097.4)(521.9114, 677.27) FindByMolecularFeature C22 H2 O14 S 2 C22 H20 N2 O S5 [ C22 H20 N2 O S5, overall=32.74, db=0.00, mfg=65.48 ] C22 H20 N2 O S5 - 488.0205 1.427 32.74 (487.0133, 2122.16)(488.0022, 982.92)(489.0097, 713.53)(533.0189, 876.65) FindByMolecularFeature C22 H20 N2 O S5 2 C22 H21 N2 O S [ C22 H21 N2 O S, overall=23.81, db=0.00, mfg=47.61 ] C22 H21 N2 O S - 361.1372 3.738 23.81 (396.1069, 1500.96)(360.1288, 1706.01)(406.1352, 709.88) FindByMolecularFeature C22 H21 N2 O S 2 C23 H N O S [ C23 H N O S, overall=33.07, db=0.00, mfg=66.14 ] C23 H N O S - 338.9792 1.2705 33.07 (337.9719, 2890.8)(338.9735, 874.29) FindByMolecularFeature C23 H N O S 2 C23 H N2 O S -1.9805 [ C23 H N2 O S, overall=35.63, db=0.00, mfg=71.26 ] C23 H N2 O S -1.9805 - 352.9818 1.9805 35.63 (351.9745, 4035.29)(352.9761, 1056.47) FindByMolecularFeature C23 H N2 O S 2 C23 H29 N15 O [ C23 H29 N15 O, overall=38.87, db=0.00, mfg=77.74 ] C23 H29 N15 O - 531.2678 1.4745 38.87 (530.2606, 4928.37)(531.2636, 1737.38) FindByMolecularFeature C23 H29 N15 O 2 C23 H30 N14 [ C23 H30 N14, overall=40.41, db=0.00, mfg=80.81 ] C23 H30 N14 - 502.277 3.8115 40.41 (501.2698, 3053.05)(502.2735, 940.92) FindByMolecularFeature C23 H30 N14 2 C23 H30 N14 -4.318 [ C23 H30 N14, overall=32.89, db=0.00, mfg=65.77 ] C23 H30 N14 -4.318 - 502.277 4.318 32.89 (501.2697, 1962.61)(502.273, 860.92) FindByMolecularFeature C23 H30 N14 2 C23 H39 N5 O15 S2 [ C23 H39 N5 O15 S2, overall=44.77, db=0.00, mfg=89.54 ] C23 H39 N5 O15 S2 - 689.1875 1.901 44.77 (688.1802, 3003.42)(689.1843, 958.47)(690.1838, 612.76) FindByMolecularFeature C23 H39 N5 O15 S2 2 C23 H40 Cl N O7 S4 [ C23 H40 Cl N O7 S4, overall=45.82, db=0.00, mfg=91.64 ] C23 H40 Cl N O7 S4 - 605.1375 3.256 45.82 (640.1067, 6752.48)(641.1116, 2166.04)(642.1045, 6532.5)(643.1097, 1778.21)(644.1028, 2051.01)(604.13, 3839.24)(605.1346, 1677.45)(606.1287, 2441.76) FindByMolecularFeature C23 H40 Cl N O7 S4 2 C24 H10 O6 S4 [ C24 H10 O6 S4, overall=23.81, db=0.00, mfg=47.62 ] C24 H10 O6 S4 - 521.9362 1.427 23.81 (520.9296, 1036.64)(580.9499, 2076.75) FindByMolecularFeature C24 H10 O6 S4 2 C24 H13 N [ C24 H13 N, overall=40.74, db=0.00, mfg=81.48 ] C24 H13 N - 315.1038 2.9390001 40.74 (314.0965, 5458.07)(315.0998, 1421.28) FindByMolecularFeature C24 H13 N 2 C24 H18 Cl N4 O4 [ C24 H18 Cl N4 O4, overall=23.80, db=0.00, mfg=47.60 ] C24 H18 Cl N4 O4 - 461.1013 1.8610001 23.8 (460.0943, 932.07)(520.115, 1083.2)(521.1269, 717.89)(506.0997, 1616.04)(507.1064, 889.05) FindByMolecularFeature C24 H18 Cl N4 O4 2 C24 H26 Cl N6 O5 S [ C24 H26 Cl N6 O5 S, overall=31.88, db=0.00, mfg=63.77 ] C24 H26 Cl N6 O5 S - 545.1351 1.5185 31.88 (544.1278, 3347.06)(545.1326, 1015.05)(546.1429, 1424.0) FindByMolecularFeature C24 H26 Cl N6 O5 S 2 C24 H36 N7 O4 [ C24 H36 N7 O4, overall=49.58, db=0.00, mfg=99.17 ] C24 H36 N7 O4 - 486.2825 3.034 49.58 (521.2519, 6337.25)(522.2548, 1742.28)(523.2504, 2298.74)(524.2519, 356.69)(485.2751, 36289.29)(486.2784, 10659.94)(487.281, 2096.43) FindByMolecularFeature C24 H36 N7 O4 2 C24 H48 Cl2 N2 S [ C24 H48 Cl2 N2 S, overall=23.80, db=0.00, mfg=47.61 ] C24 H48 Cl2 N2 S - 466.293 2.6339998 23.8 (501.261, 1074.89)(465.2857, 2008.18) FindByMolecularFeature C24 H48 Cl2 N2 S 2 C24 H51 N O4 [ C24 H51 N O4, overall=40.87, db=0.00, mfg=81.74 ] C24 H51 N O4 - 417.3811 3.7845001 40.87 (416.3738, 5984.54)(417.3775, 1599.76) FindByMolecularFeature C24 H51 N O4 2 C24 H7 O11 S2 [ C24 H7 O11 S2, overall=23.81, db=0.00, mfg=47.62 ] C24 H7 O11 S2 - 534.937 1.4275 23.81 (533.9297, 1033.47)(534.9216, 616.84)(535.9352, 3587.71)(536.9377, 809.68)(537.9328, 3488.52)(538.936, 1230.95)(539.9307, 830.91)(593.9568, 852.76) FindByMolecularFeature C24 H7 O11 S2 2 C24:1-OH Sulfatide C24:1-OH Sulfatide [ C48 H91 N O12 S, overall=61.43, db=61.43, Lipid ID=LMSP06020016, METLIN ID=41632 ] C24:1-OH Sulfatide - 905.6249 0.97 61.43 (904.6191, 1579.11)(905.6221, 1025.56)(906.6297, 1360.12) FindByMolecularFeature C48 H91 N O12 S 2 LMSP06020016 C25 H20 Cl2 N3 O11 S [ C25 H20 Cl2 N3 O11 S, overall=37.35, db=0.00, mfg=74.70 ] C25 H20 Cl2 N3 O11 S - 640.0189 1.4175 37.35 (639.0116, 3816.38)(640.0169, 1156.4)(641.0096, 3384.45)(642.0148, 1173.39) FindByMolecularFeature C25 H20 Cl2 N3 O11 S 2 C25 H34 N7 O2 [ C25 H34 N7 O2, overall=40.54, db=0.00, mfg=81.08 ] C25 H34 N7 O2 - 464.2768 1.6475 40.54 (499.2458, 1133.95)(463.2697, 4846.97)(464.2727, 1516.8) FindByMolecularFeature C25 H34 N7 O2 2 C25 H34 N7 O3 [ C25 H34 N7 O3, overall=44.58, db=0.00, mfg=89.17 ] C25 H34 N7 O3 - 480.2715 2.2845001 44.58 (515.2408, 1022.13)(479.2642, 8870.23)(480.268, 3270.94)(481.2762, 378.21) FindByMolecularFeature C25 H34 N7 O3 2 C25 H35 N5 O4 [ C25 H35 N5 O4, overall=33.18, db=0.00, mfg=66.36 ] C25 H35 N5 O4 - 469.2672 1.4005 33.18 (468.26, 3634.91)(469.2688, 1291.51) FindByMolecularFeature C25 H35 N5 O4 2 C25 H45 N2 O S5 [ C25 H45 N2 O S5, overall=37.33, db=0.00, mfg=74.66 ] C25 H45 N2 O S5 - 549.2152 1.5255 37.33 (548.2075, 3618.55)(549.2087, 1755.42)(550.2027, 1320.32)(608.2288, 1221.24)(594.2129, 2952.13)(595.2193, 1295.73) FindByMolecularFeature C25 H45 N2 O S5 2 C25 H55 Cl N6 O2 S4 [ C25 H55 Cl N6 O2 S4, overall=32.16, db=0.00, mfg=64.32 ] C25 H55 Cl N6 O2 S4 - 634.3008 2.1325002 32.16 (633.2935, 1929.81)(634.2964, 927.2)(635.2766, 1389.78) FindByMolecularFeature C25 H55 Cl N6 O2 S4 2 C26 H23 N14 O3 [ C26 H23 N14 O3, overall=32.16, db=0.00, mfg=64.32 ] C26 H23 N14 O3 - 579.2094 1.1145 32.16 (578.2021, 1486.02)(579.1935, 550.16) FindByMolecularFeature C26 H23 N14 O3 2 C26 H30 N28 O3 [ C26 H30 N28 O3, overall=37.98, db=0.00, mfg=75.97 ] C26 H30 N28 O3 - 782.3054 6.455 37.98 (781.2983, 2906.82)(782.3001, 1112.73)(827.3029, 1119.52) FindByMolecularFeature C26 H30 N28 O3 2 C26 H32 N20 O2 [ C26 H32 N20 O2, overall=36.26, db=0.00, mfg=72.51 ] C26 H32 N20 O2 - 656.3011 1.5295 36.26 (655.2939, 2266.72)(656.2981, 915.95) FindByMolecularFeature C26 H32 N20 O2 2 C26 H33 Cl O7 [ C26 H33 Cl O7, overall=39.06, db=0.00, mfg=78.12 ] C26 H33 Cl O7 - 492.1907 1.1745 39.06 (491.1827, 8389.56)(492.1877, 2902.36)(493.1828, 3729.95) FindByMolecularFeature C26 H33 Cl O7 2 C26 H38 N10 O3 S2 [ C26 H38 N10 O3 S2, overall=47.01, db=0.00, mfg=94.02 ] C26 H38 N10 O3 S2 - 602.2565 1.903 47.01 (601.2492, 3651.08)(602.2517, 1379.86)(603.2493, 616.86) FindByMolecularFeature C26 H38 N10 O3 S2 2 C26 H40 O8 -1.9005 [ C26 H40 O8, overall=49.73, db=0.00, mfg=99.45 ] C26 H40 O8 -1.9005 - 480.272 1.9005 49.73 (959.5371, 21173.8)(960.5406, 12192.27)(961.5439, 3661.06)(962.5465, 862.59)(515.2409, 26706.69)(516.2451, 7277.66)(517.2391, 9855.39)(518.2421, 2718.77)(519.2439, 425.71)(479.2648, 221867.78)(480.2681, 60492.63)(481.2709, 11824.01)(482.2743, 1535.72)(483.2906, 126.5) FindByMolecularFeature C26 H40 O8 2 C26 H43 N7 O3 S2 [ C26 H43 N7 O3 S2, overall=47.53, db=0.00, mfg=95.06 ] C26 H43 N7 O3 S2 - 565.2861 3.2554998 47.53 (600.255, 1143.6)(564.2793, 7476.96)(565.282, 2308.23)(566.2784, 816.85) FindByMolecularFeature C26 H43 N7 O3 S2 2 C26 H50 N11 O4 S2 [ C26 H50 N11 O4 S2, overall=46.12, db=0.00, mfg=92.24 ] C26 H50 N11 O4 S2 - 644.3486 2.0054998 46.12 (643.3413, 4148.12)(644.3452, 1572.53)(645.3399, 795.15) FindByMolecularFeature C26 H50 N11 O4 S2 2 C27 H29 Cl N16 O2 [ C27 H29 Cl N16 O2, overall=38.66, db=0.00, mfg=77.33 ] C27 H29 Cl N16 O2 - 644.2342 1.112 38.66 (643.2276, 1628.88)(644.2291, 776.73)(645.2252, 733.7) FindByMolecularFeature C27 H29 Cl N16 O2 2 C27 H31 Cl2 N2 S3 [ C27 H31 Cl2 N2 S3, overall=40.66, db=0.00, mfg=81.32 ] C27 H31 Cl2 N2 S3 - 549.1016 1.1819999 40.66 (548.0943, 3206.65)(549.0986, 1447.2)(550.0928, 3023.24)(551.0971, 483.23)(552.0921, 1061.89) FindByMolecularFeature C27 H31 Cl2 N2 S3 2 C27 H39 Cl N3 O3 [ C27 H39 Cl N3 O3, overall=30.14, db=0.00, mfg=60.28 ] C27 H39 Cl N3 O3 - 488.263 1.674 30.14 (487.2561, 2665.09)(488.2635, 1218.5)(489.2698, 1119.42)(547.2764, 1587.04) FindByMolecularFeature C27 H39 Cl N3 O3 2 C27 H40 N7 O3 [ C27 H40 N7 O3, overall=40.71, db=0.00, mfg=81.43 ] C27 H40 N7 O3 - 510.3195 2.1104999 40.71 (545.2895, 2756.5)(546.2915, 1036.97)(547.2879, 1117.69)(509.3112, 3133.64)(510.315, 1073.11)(511.3236, 927.55) FindByMolecularFeature C27 H40 N7 O3 2 C27 H42 N10 O2 [ C27 H42 N10 O2, overall=33.87, db=0.00, mfg=67.74 ] C27 H42 N10 O2 - 538.3491 1.4625001 33.87 (537.3418, 2867.97)(538.3458, 1266.7) FindByMolecularFeature C27 H42 N10 O2 2 C27 H43 Cl N6 [ C27 H43 Cl N6, overall=32.66, db=0.00, mfg=65.32 ] C27 H43 Cl N6 - 486.3201 1.4025 32.66 (485.3128, 2391.16)(486.3145, 1075.49)(487.3244, 1255.79) FindByMolecularFeature C27 H43 Cl N6 2 C27 H52 O2 S2 [ C27 H52 O2 S2, overall=38.14, db=0.00, mfg=76.28 ] C27 H52 O2 S2 - 472.3338 1.1470001 38.14 (471.3317, 2916.02)(472.3425, 1160.47)(473.3316, 678.79) FindByMolecularFeature C27 H52 O2 S2 2 C27 H56 N6 O12 S5 [ C27 H56 N6 O12 S5, overall=36.06, db=0.00, mfg=72.12 ] C27 H56 N6 O12 S5 - 816.255 5.9965 36.06 (815.2477, 3945.47)(816.2504, 1526.31)(817.2631, 1263.36) FindByMolecularFeature C27 H56 N6 O12 S5 2 C28 H S -2.856 [ C28 H S, overall=30.31, db=0.00, mfg=60.63 ] C28 H S -2.856 - 368.9774 2.856 30.31 (367.9702, 2398.45)(368.9802, 774.13) FindByMolecularFeature C28 H S 2 C28 H2 Cl S [ C28 H2 Cl S, overall=35.86, db=0.00, mfg=71.72 ] C28 H2 Cl S - 404.9575 1.5209999 35.86 (403.9512, 3112.4)(404.9565, 832.4)(405.9427, 1159.68) FindByMolecularFeature C28 H2 Cl S 2 C28 H9 N7 O [ C28 H9 N7 O, overall=35.03, db=0.00, mfg=70.06 ] C28 H9 N7 O - 459.0865 2.0065 35.03 (458.0788, 1858.42)(459.0816, 938.34)(518.1002, 1328.65)(519.0995, 718.73)(504.0848, 3045.9)(505.0864, 1268.2) FindByMolecularFeature C28 H9 N7 O 2 C29 H11 N O2 S2 [ C29 H11 N O2 S2, overall=42.73, db=0.00, mfg=85.46 ] C29 H11 N O2 S2 - 469.022 1.702 42.73 (468.0146, 4966.97)(469.0179, 1842.4)(470.0245, 784.16)(514.0214, 800.24) FindByMolecularFeature C29 H11 N O2 S2 2 C29 H11 N7 O3 [ C29 H11 N7 O3, overall=30.83, db=0.00, mfg=61.66 ] C29 H11 N7 O3 - 505.092 2.0915 30.83 (504.0847, 2081.68)(505.087, 1100.77) FindByMolecularFeature C29 H11 N7 O3 2 C29 H16 N17 [ C29 H16 N17, overall=38.13, db=0.00, mfg=76.26 ] C29 H16 N17 - 602.1782 3.2545 38.13 (601.1706, 3049.71)(602.174, 1156.67)(647.1772, 1696.31)(648.1853, 953.58) FindByMolecularFeature C29 H16 N17 2 C29 H30 N16 O2 [ C29 H30 N16 O2, overall=36.42, db=0.00, mfg=72.84 ] C29 H30 N16 O2 - 634.2735 5.991 36.42 (633.2667, 1398.71)(634.2718, 1074.63)(679.2722, 6101.78)(680.2755, 2540.58) FindByMolecularFeature C29 H30 N16 O2 2 C29 H36 N20 O14 [ C29 H36 N20 O14, overall=30.72, db=0.00, mfg=61.45 ] C29 H36 N20 O14 - 888.2724 5.947 30.72 (887.2651, 2140.61)(888.2644, 1066.38) FindByMolecularFeature C29 H36 N20 O14 2 C29 H39 N25 O3 [ C29 H39 N25 O3, overall=37.35, db=0.00, mfg=74.71 ] C29 H39 N25 O3 - 785.3671 1.516 37.35 (784.3599, 4770.07)(785.3615, 1809.15) FindByMolecularFeature C29 H39 N25 O3 2 C29 H5 N5 O3 [ C29 H5 N5 O3, overall=31.20, db=0.00, mfg=62.40 ] C29 H5 N5 O3 - 471.0378 1.6110001 31.2 (470.0302, 3143.76)(471.038, 1322.31) FindByMolecularFeature C29 H5 N5 O3 2 C29 H5 O10 [ C29 H5 O10, overall=32.15, db=0.00, mfg=64.30 ] C29 H5 O10 - 512.9895 1.5085 32.15 (511.9823, 2536.1)(512.9838, 1063.69) FindByMolecularFeature C29 H5 O10 2 C29 H52 Cl N O S [ C29 H52 Cl N O S, overall=25.36, db=0.00, mfg=50.72 ] C29 H52 Cl N O S - 497.3421 1.3455 25.36 (496.3348, 2467.85)(497.345, 1268.19)(498.3489, 1028.77) FindByMolecularFeature C29 H52 Cl N O S 2 C29 H53 Cl N6 O S3 [ C29 H53 Cl N6 O S3, overall=33.14, db=0.00, mfg=66.28 ] C29 H53 Cl N6 O S3 - 632.3104 1.523 33.14 (631.3031, 2043.83)(632.3048, 901.35)(633.3122, 1184.45) FindByMolecularFeature C29 H53 Cl N6 O S3 2 C29 H56 N3 S5 [ C29 H56 N3 S5, overall=34.44, db=0.00, mfg=68.87 ] C29 H56 N3 S5 - 606.3051 3.4650002 34.44 (641.2756, 1457.57)(605.2975, 4257.46)(606.3002, 2253.48)(607.3101, 1556.68) FindByMolecularFeature C29 H56 N3 S5 2 C3 H N O2 S3 [ C3 H N O2 S3, overall=22.87, db=0.00, mfg=45.73 ] C3 H N O2 S3 - 178.9192 2.5355 22.87 (177.9119, 3881.02)(178.9108, 654.07)(179.9097, 1075.08) FindByMolecularFeature C3 H N O2 S3 2 C3 H10 Cl3 N6 O2 [ C3 H10 Cl3 N6 O2, overall=23.81, db=0.00, mfg=47.62 ] C3 H10 Cl3 N6 O2 - 266.9907 2.3525 23.81 (593.0, 573.2)(265.9833, 4209.93)(311.991, 699.12) FindByMolecularFeature C3 H10 Cl3 N6 O2 2 C3 H2 Cl O -2.183 [ C3 H2 Cl O, overall=23.55, db=0.00, mfg=47.11 ] C3 H2 Cl O -2.183 - 88.9797 2.183 23.55 (176.9529, 1137.03)(123.9491, 4988.8)(87.9724, 8597.73) FindByMolecularFeature C3 H2 Cl O 2 C3 H2 N4 O S2 [ C3 H2 N4 O S2, overall=28.72, db=0.00, mfg=57.45 ] C3 H2 N4 O S2 - 173.9655 5.8305 28.72 (172.9584, 7592.09)(173.9577, 396.57)(218.9622, 1650.63)(219.9616, 817.26) FindByMolecularFeature C3 H2 N4 O S2 2 C3 H3 N3 O [ C3 H3 N3 O, overall=23.61, db=0.00, mfg=47.21 ] C3 H3 N3 O - 97.0276 1.5780001 23.61 (193.0498, 1153.38)(96.0201, 1707.37)(142.0252, 740.64) FindByMolecularFeature C3 H3 N3 O 2 C30 H13 O30 S4 [ C30 H13 O30 S4, overall=42.65, db=0.00, mfg=85.29 ] C30 H13 O30 S4 - 980.8369 0.808 42.65 (979.8296, 2512.33)(980.8348, 744.22)(981.8275, 681.36) FindByMolecularFeature C30 H13 O30 S4 2 C30 H29 N O11 S [ C30 H29 N O11 S, overall=45.13, db=0.00, mfg=90.26 ] C30 H29 N O11 S - 611.1453 1.485 45.13 (610.138, 11686.26)(611.1411, 4475.53)(612.1441, 1950.53) FindByMolecularFeature C30 H29 N O11 S 2 C30 H34 N3 [ C30 H34 N3, overall=40.19, db=0.00, mfg=80.39 ] C30 H34 N3 - 436.2751 1.1955 40.19 (435.2678, 6287.6)(436.2718, 2005.54) FindByMolecularFeature C30 H34 N3 2 C30 H41 Cl N2 S3 [ C30 H41 Cl N2 S3, overall=38.44, db=0.00, mfg=76.88 ] C30 H41 Cl N2 S3 - 560.2129 3.2575 38.44 (559.2049, 2604.53)(560.208, 1098.32)(561.2032, 1449.82) FindByMolecularFeature C30 H41 Cl N2 S3 2 C30 H42 N3 O [ C30 H42 N3 O, overall=34.37, db=0.00, mfg=68.74 ] C30 H42 N3 O - 460.3314 1.1135 34.37 (459.3251, 1477.04)(460.3285, 663.89)(505.3284, 1022.62) FindByMolecularFeature C30 H42 N3 O 2 C30 H67 N7 S3 [ C30 H67 N7 S3, overall=35.87, db=0.00, mfg=71.73 ] C30 H67 N7 S3 - 621.4598 1.0805 35.87 (620.4526, 4565.85)(621.4553, 2121.9)(622.4663, 1527.29) FindByMolecularFeature C30 H67 N7 S3 2 C31 H N O28 [ C31 H N O28, overall=23.70, db=0.00, mfg=47.40 ] C31 H N O28 - 834.8665 5.6825 23.7 (1668.7122, 762.67)(833.8614, 2345.61)(834.8525, 894.03) FindByMolecularFeature C31 H N O28 2 C31 H12 Cl N13 O23 S [ C31 H12 Cl N13 O23 S, overall=37.87, db=0.00, mfg=75.73 ] C31 H12 Cl N13 O23 S - 1000.9586 1.6055 37.87 (999.9513, 2109.46)(1000.9526, 997.61)(1001.9488, 1118.74) FindByMolecularFeature C31 H12 Cl N13 O23 S 2 C31 H29 N3 O [ C31 H29 N3 O, overall=29.34, db=0.00, mfg=58.69 ] C31 H29 N3 O - 459.2356 1.1105 29.34 (458.2278, 17222.99)(459.2181, 7093.56)(460.2084, 1639.68) FindByMolecularFeature C31 H29 N3 O 2 C31 H36 N27 O [ C31 H36 N27 O, overall=33.28, db=0.00, mfg=66.55 ] C31 H36 N27 O - 802.3587 1.1055 33.28 (801.3515, 3033.43)(802.3565, 1473.91) FindByMolecularFeature C31 H36 N27 O 2 C31 H62 N26 O [ C31 H62 N26 O, overall=34.19, db=0.00, mfg=68.39 ] C31 H62 N26 O - 814.5593 1.5135 34.19 (813.5527, 3645.49)(814.5543, 1848.63) FindByMolecularFeature C31 H62 N26 O 2 C31 H63 N2 O10 [ C31 H63 N2 O10, overall=37.25, db=0.00, mfg=74.49 ] C31 H63 N2 O10 - 623.4472 1.378 37.25 (622.4407, 3934.58)(623.4449, 1181.91) FindByMolecularFeature C31 H63 N2 O10 2 C31 H63 N25 O8 S [ C31 H63 N25 O8 S, overall=47.77, db=0.00, mfg=95.55 ] C31 H63 N25 O8 S - 945.5015 1.0504999 47.77 (944.4943, 14065.35)(945.4944, 5913.72)(946.4966, 1982.68) FindByMolecularFeature C31 H63 N25 O8 S 2 C31 H7 Cl O5 [ C31 H7 Cl O5, overall=33.80, db=0.00, mfg=67.59 ] C31 H7 Cl O5 - 493.9963 1.4305 33.8 (492.9907, 2024.76)(493.9898, 704.25)(494.9965, 677.72)(553.0066, 1125.43) FindByMolecularFeature C31 H7 Cl O5 2 C32 H19 N6 O2 [ C32 H19 N6 O2, overall=29.45, db=0.00, mfg=58.91 ] C32 H19 N6 O2 - 519.1556 1.332 29.45 (518.1483, 1829.22)(519.1538, 992.66)(564.1567, 841.6) FindByMolecularFeature C32 H19 N6 O2 2 C32 H23 Cl N8 O [ C32 H23 Cl N8 O, overall=39.39, db=0.00, mfg=78.78 ] C32 H23 Cl N8 O - 570.1682 3.257 39.39 (569.1606, 2264.61)(570.1632, 982.88)(571.1606, 1059.0)(615.1666, 4239.85)(616.1694, 1852.44)(617.1638, 2012.2) FindByMolecularFeature C32 H23 Cl N8 O 2 C32 H23 N8 O S -1.082 [ C32 H23 N8 O S, overall=46.07, db=0.00, mfg=92.14 ] C32 H23 N8 O S -1.082 - 567.1713 1.082 46.07 (566.164, 6006.1)(567.1656, 2929.17)(626.1848, 1875.63)(612.1695, 4827.27)(613.1721, 2109.03)(614.1707, 908.43) FindByMolecularFeature C32 H23 N8 O S 2 C32 H26 Cl N O3 [ C32 H26 Cl N O3, overall=38.06, db=0.00, mfg=76.13 ] C32 H26 Cl N O3 - 507.1605 1.1805 38.06 (506.1537, 2977.47)(507.1545, 1237.43)(508.1509, 1281.23) FindByMolecularFeature C32 H26 Cl N O3 2 C32 H36 N4 O3 [ C32 H36 N4 O3, overall=35.32, db=0.00, mfg=70.64 ] C32 H36 N4 O3 - 524.2802 1.905 35.32 (559.2498, 824.03)(523.2726, 2232.46)(524.2744, 941.17) FindByMolecularFeature C32 H36 N4 O3 2 C32 H37 N8 S [ C32 H37 N8 S, overall=44.72, db=0.00, mfg=89.44 ] C32 H37 N8 S - 565.2865 1.901 44.72 (600.2533, 1058.39)(564.2791, 6512.74)(565.2825, 2333.9)(566.2732, 741.6) FindByMolecularFeature C32 H37 N8 S 2 C32 H39 N15 O3 [ C32 H39 N15 O3, overall=24.03, db=0.00, mfg=48.06 ] C32 H39 N15 O3 - 681.3337 1.519 24.03 (680.3264, 2519.26)(681.3451, 1232.28) FindByMolecularFeature C32 H39 N15 O3 2 C32 H41 Cl O4 [ C32 H41 Cl O4, overall=36.75, db=0.00, mfg=73.50 ] C32 H41 Cl O4 - 524.2685 0.83599997 36.75 (523.2612, 2441.88)(524.2665, 1059.4)(525.263, 1162.07) FindByMolecularFeature C32 H41 Cl O4 2 C32 H44 N4 O4 [ C32 H44 N4 O4, overall=37.51, db=0.00, mfg=75.01 ] C32 H44 N4 O4 - 548.3355 1.5135 37.51 (583.3044, 954.32)(584.308, 660.68)(547.3292, 1391.08)(548.3298, 1173.45)(593.334, 10637.63)(594.3377, 3967.18) FindByMolecularFeature C32 H44 N4 O4 2 C32 H46 N10 O2 [ C32 H46 N10 O2, overall=37.70, db=0.00, mfg=75.39 ] C32 H46 N10 O2 - 602.381 1.3415 37.7 (601.3737, 2634.55)(602.3766, 1045.65) FindByMolecularFeature C32 H46 N10 O2 2 C32 H50 N23 [ C32 H50 N23, overall=34.14, db=0.00, mfg=68.28 ] C32 H50 N23 - 756.459 1.6949999 34.14 (755.453, 2105.11)(756.4587, 925.62) FindByMolecularFeature C32 H50 N23 2 C33 H4 O6 [ C33 H4 O6, overall=37.60, db=0.00, mfg=75.20 ] C33 H4 O6 - 496.0011 1.338 37.6 (494.9938, 2678.38)(495.9956, 895.74) FindByMolecularFeature C33 H4 O6 2 C33 H41 N2 O2 S [ C33 H41 N2 O2 S, overall=46.89, db=0.00, mfg=93.78 ] C33 H41 N2 O2 S - 529.2884 1.579 46.89 (528.2811, 6039.73)(529.2838, 2345.75)(530.2869, 647.6) FindByMolecularFeature C33 H41 N2 O2 S 2 C33 H47 N S4 [ C33 H47 N S4, overall=37.16, db=0.00, mfg=74.33 ] C33 H47 N S4 - 585.258 1.109 37.16 (584.2507, 2448.01)(585.2558, 1362.9)(586.2478, 866.84) FindByMolecularFeature C33 H47 N S4 2 C33 H52 N5 O S3 [ C33 H52 N5 O S3, overall=43.85, db=0.00, mfg=87.70 ] C33 H52 N5 O S3 - 630.3329 2.1045 43.85 (629.3256, 5785.22)(630.3291, 2626.26)(631.3229, 1407.35) FindByMolecularFeature C33 H52 N5 O S3 2 C34 H10 [ C34 H10, overall=38.19, db=0.00, mfg=76.39 ] C34 H10 - 418.0791 0.7065 38.19 (417.0719, 6576.32)(418.0752, 2109.22) FindByMolecularFeature C34 H10 2 C34 H13 N3 O2 [ C34 H13 N3 O2, overall=38.31, db=0.00, mfg=76.61 ] C34 H13 N3 O2 - 495.0996 1.0715001 38.31 (494.0923, 2771.79)(495.0951, 1282.25)(496.1017, 579.35) FindByMolecularFeature C34 H13 N3 O2 2 C34 H27 N8 O [ C34 H27 N8 O, overall=31.86, db=0.00, mfg=63.71 ] C34 H27 N8 O - 563.2318 1.8335 31.86 (562.2246, 2396.86)(563.2255, 1238.71) FindByMolecularFeature C34 H27 N8 O 2 C34 H30 Cl N O7 [ C34 H30 Cl N O7, overall=31.55, db=0.00, mfg=63.09 ] C34 H30 Cl N O7 - 599.1692 1.9005 31.55 (598.1619, 1477.91)(599.1685, 860.32)(600.1664, 792.54) FindByMolecularFeature C34 H30 Cl N O7 2 C34 H42 N27 [ C34 H42 N27, overall=33.09, db=0.00, mfg=66.18 ] C34 H42 N27 - 828.4107 1.463 33.09 (827.4034, 2472.73)(828.4079, 1275.39) FindByMolecularFeature C34 H42 N27 2 C34 H50 Cl N O [ C34 H50 Cl N O, overall=23.81, db=0.00, mfg=47.62 ] C34 H50 Cl N O - 523.3576 1.3555 23.81 (558.3275, 1085.94)(522.351, 1562.32) FindByMolecularFeature C34 H50 Cl N O 2 C35 H O3 S2 [ C35 H O3 S2, overall=26.54, db=0.00, mfg=53.09 ] C35 H O3 S2 - 532.938 5.4225 26.54 (531.9307, 2561.67)(532.928, 1011.68) FindByMolecularFeature C35 H O3 S2 2 C35 H25 N5 O3 [ C35 H25 N5 O3, overall=38.54, db=0.00, mfg=77.08 ] C35 H25 N5 O3 - 563.1945 3.2545 38.54 (598.1646, 6248.86)(599.1671, 3070.77)(600.1635, 2915.14)(562.1887, 2064.01)(563.1904, 811.09) FindByMolecularFeature C35 H25 N5 O3 2 C35 H25 N8 O4 [ C35 H25 N8 O4, overall=47.65, db=0.00, mfg=95.30 ] C35 H25 N8 O4 - 621.1996 1.8995 47.65 (620.1922, 5918.85)(621.1952, 2299.62)(622.1961, 1244.16)(680.213, 3252.16)(681.2171, 1319.93)(666.1982, 9479.79)(667.2006, 4424.94)(668.2017, 1230.47) FindByMolecularFeature C35 H25 N8 O4 2 C35 H43 N2 O4 [ C35 H43 N2 O4, overall=36.44, db=0.00, mfg=72.88 ] C35 H43 N2 O4 - 555.3228 3.0644999 36.44 (554.3146, 2290.73)(555.32, 841.13) FindByMolecularFeature C35 H43 N2 O4 2 C35 H44 N S [ C35 H44 N S, overall=43.74, db=0.00, mfg=87.48 ] C35 H44 N S - 510.3186 1.7665 43.74 (545.2882, 967.45)(509.3118, 4412.04)(510.3146, 1631.12)(511.3261, 574.97) FindByMolecularFeature C35 H44 N S 2 C35 H56 N5 O S3 [ C35 H56 N5 O S3, overall=42.82, db=0.00, mfg=85.65 ] C35 H56 N5 O S3 - 658.3638 2.006 42.82 (657.3566, 2548.83)(658.361, 1234.87)(659.3564, 745.78) FindByMolecularFeature C35 H56 N5 O S3 2 C35 H56 N5 O S3 -2.1055002 [ C35 H56 N5 O S3, overall=45.21, db=0.00, mfg=90.43 ] C35 H56 N5 O S3 -2.1055002 - 658.3639 2.1055002 45.21 (657.3575, 4277.31)(658.3596, 1842.6)(659.3562, 826.03) FindByMolecularFeature C35 H56 N5 O S3 2 C35 H63 Cl N O3 [ C35 H63 Cl N O3, overall=35.49, db=0.00, mfg=70.99 ] C35 H63 Cl N O3 - 580.4467 1.08 35.49 (579.4382, 3086.04)(580.4411, 1307.82)(581.4541, 1231.64) FindByMolecularFeature C35 H63 Cl N O3 2 C36 H19 N5 O3 [ C36 H19 N5 O3, overall=36.46, db=0.00, mfg=72.92 ] C36 H19 N5 O3 - 569.1479 1.4925001 36.46 (568.1406, 2111.43)(569.1451, 831.12)(628.1614, 955.37)(614.1469, 2266.03) FindByMolecularFeature C36 H19 N5 O3 2 C36 H26 N15 O [ C36 H26 N15 O, overall=35.18, db=0.00, mfg=70.36 ] C36 H26 N15 O - 684.2447 6.56 35.18 (683.2388, 1032.69)(729.2427, 2457.73)(730.2464, 1091.69) FindByMolecularFeature C36 H26 N15 O 2 C36 H33 N3 O2 [ C36 H33 N3 O2, overall=26.72, db=0.00, mfg=53.44 ] C36 H33 N3 O2 - 539.2553 1.1110001 26.72 (538.2509, 1425.92)(584.2514, 1545.46)(585.2681, 862.41) FindByMolecularFeature C36 H33 N3 O2 2 C36 H39 N6 [ C36 H39 N6, overall=35.28, db=0.00, mfg=70.56 ] C36 H39 N6 - 555.3223 3.1415 35.28 (554.315, 3228.38)(555.3199, 1408.33) FindByMolecularFeature C36 H39 N6 2 C36 H44 N20 O3 [ C36 H44 N20 O3, overall=34.50, db=0.00, mfg=69.01 ] C36 H44 N20 O3 - 804.3904 1.0020001 34.5 (803.3832, 2853.9)(804.3859, 1392.77) FindByMolecularFeature C36 H44 N20 O3 2 C37 H32 N10 O4 S5 [ C37 H32 N10 O4 S5, overall=35.85, db=0.00, mfg=71.70 ] C37 H32 N10 O4 S5 - 840.1222 1.0215 35.85 (839.1149, 3280.51)(840.1169, 2075.45)(841.1102, 1900.12) FindByMolecularFeature C37 H32 N10 O4 S5 2 C37 H35 N O4 S2 [ C37 H35 N O4 S2, overall=42.85, db=0.00, mfg=85.70 ] C37 H35 N O4 S2 - 621.2002 2.5219998 42.85 (656.1694, 875.05)(620.1928, 3918.69)(621.1947, 1621.71)(622.1985, 929.14)(680.2144, 1202.24)(681.2203, 550.08)(666.1984, 3219.77)(667.2, 1642.61) FindByMolecularFeature C37 H35 N O4 S2 2 C37 H44 N9 O2 [ C37 H44 N9 O2, overall=32.85, db=0.00, mfg=65.69 ] C37 H44 N9 O2 - 646.3629 1.8555 32.85 (645.3562, 2284.17)(646.3558, 1059.63) FindByMolecularFeature C37 H44 N9 O2 2 C37 H75 Cl N8 O5 [ C37 H75 Cl N8 O5, overall=34.00, db=0.00, mfg=68.00 ] C37 H75 Cl N8 O5 - 746.551 0.81149995 34 (745.5438, 2732.02)(746.5466, 1263.05)(747.558, 1387.37) FindByMolecularFeature C37 H75 Cl N8 O5 2 C38 H17 Cl N7 O S [ C38 H17 Cl N7 O S, overall=32.53, db=0.00, mfg=65.06 ] C38 H17 Cl N7 O S - 654.0931 1.0635 32.53 (653.0858, 2642.88)(654.0889, 1576.72)(655.0757, 1720.68) FindByMolecularFeature C38 H17 Cl N7 O S 2 C38 H24 N15 O [ C38 H24 N15 O, overall=35.54, db=0.00, mfg=71.08 ] C38 H24 N15 O - 706.2295 3.255 35.54 (705.2216, 1687.27)(706.2242, 770.02) FindByMolecularFeature C38 H24 N15 O 2 C38 H28 N15 O2 [ C38 H28 N15 O2, overall=32.44, db=0.00, mfg=64.88 ] C38 H28 N15 O2 - 726.2546 1.1110001 32.44 (725.2473, 2134.11)(726.2534, 1010.42) FindByMolecularFeature C38 H28 N15 O2 2 C38 H39 N3 O2 [ C38 H39 N3 O2, overall=26.83, db=0.00, mfg=53.67 ] C38 H39 N3 O2 - 569.3016 1.438 26.83 (568.2943, 2333.11)(569.2987, 1402.07) FindByMolecularFeature C38 H39 N3 O2 2 C38 H45 N15 O [ C38 H45 N15 O, overall=34.30, db=0.00, mfg=68.61 ] C38 H45 N15 O - 727.393 1.6040001 34.3 (762.3643, 945.95)(726.3857, 2503.0)(727.3898, 1218.0) FindByMolecularFeature C38 H45 N15 O 2 C39 H21 Cl N8 [ C39 H21 Cl N8, overall=35.54, db=0.00, mfg=71.07 ] C39 H21 Cl N8 - 636.1572 1.036 35.54 (635.1515, 2096.94)(636.1526, 1324.27)(637.1482, 1085.1)(681.155, 1898.23)(682.1546, 995.78) FindByMolecularFeature C39 H21 Cl N8 2 C39 H21 N18 [ C39 H21 N18, overall=26.13, db=0.00, mfg=52.26 ] C39 H21 N18 - 741.2182 1.4284999 26.13 (740.2133, 1848.7)(741.2064, 966.17) FindByMolecularFeature C39 H21 N18 2 C39 H39 N10 O2 [ C39 H39 N10 O2, overall=30.32, db=0.00, mfg=60.64 ] C39 H39 N10 O2 - 679.331 1.4749999 30.32 (678.3198, 3306.7)(679.3164, 1581.09) FindByMolecularFeature C39 H39 N10 O2 2 C39 H44 Cl N4 O2 S [ C39 H44 Cl N4 O2 S, overall=33.09, db=0.00, mfg=66.18 ] C39 H44 Cl N4 O2 S - 667.2843 1.4265 33.09 (666.277, 1618.2)(667.2806, 885.01)(668.2889, 782.41) FindByMolecularFeature C39 H44 Cl N4 O2 S 2 C39 H46 N18 O [ C39 H46 N18 O, overall=32.25, db=0.00, mfg=64.50 ] C39 H46 N18 O - 782.4096 1.005 32.25 (781.4014, 5118.67)(782.4069, 2613.85) FindByMolecularFeature C39 H46 N18 O 2 C39 H48 N O3 S [ C39 H48 N O3 S, overall=46.78, db=0.00, mfg=93.57 ] C39 H48 N O3 S - 610.3363 3.319 46.78 (645.3069, 1220.36)(609.3286, 4527.48)(610.3313, 1766.75)(611.3347, 630.28) FindByMolecularFeature C39 H48 N O3 S 2 C39 H52 N2 O2 S2 [ C39 H52 N2 O2 S2, overall=45.53, db=0.00, mfg=91.06 ] C39 H52 N2 O2 S2 - 644.3484 2.105 45.53 (643.3411, 5574.71)(644.345, 2344.41)(645.3411, 1079.8) FindByMolecularFeature C39 H52 N2 O2 S2 2 C39 H77 Cl3 N3 [ C39 H77 Cl3 N3, overall=25.78, db=0.00, mfg=51.56 ] C39 H77 Cl3 N3 - 692.5127 1.086 25.78 (691.5054, 1577.03)(692.5097, 914.18)(693.5191, 2056.11)(694.5239, 662.66) FindByMolecularFeature C39 H77 Cl3 N3 2 C4 H2 Cl N3 S3 [ C4 H2 Cl N3 S3, overall=38.52, db=0.00, mfg=77.03 ] C4 H2 Cl N3 S3 - 222.9106 2.4235 38.52 (221.9032, 7873.18)(222.9042, 1451.11)(223.9005, 3021.89) FindByMolecularFeature C4 H2 Cl N3 S3 2 C4 H2 N2 O2 S [ C4 H2 N2 O2 S, overall=23.39, db=0.00, mfg=46.77 ] C4 H2 N2 O2 S - 141.983 2.371 23.39 (176.9535, 1159.7)(140.9759, 12537.66) FindByMolecularFeature C4 H2 N2 O2 S 2 C4 H4 O2 S4 [ C4 H4 O2 S4, overall=34.24, db=0.00, mfg=68.48 ] C4 H4 O2 S4 - 211.9085 0.953 34.24 (210.9013, 9929.24)(211.902, 1504.56)(212.8995, 766.16) FindByMolecularFeature C4 H4 O2 S4 2 C4 H5 Cl2 O S4 [ C4 H5 Cl2 O S4, overall=23.80, db=0.00, mfg=47.61 ] C4 H5 Cl2 O S4 - 266.8591 2.1275 23.8 (301.8274, 2465.18)(265.8528, 2577.95) FindByMolecularFeature C4 H5 Cl2 O S4 2 C4 H5 Cl3 N O [ C4 H5 Cl3 N O, overall=23.81, db=0.00, mfg=47.61 ] C4 H5 Cl3 N O - 187.9419 6.0675 23.81 (186.9342, 3733.56)(410.8568, 927.21) FindByMolecularFeature C4 H5 Cl3 N O 2 C4 H6 N O6 S [ C4 H6 N O6 S, overall=47.23, db=0.00, mfg=94.47 ] C4 H6 N O6 S - 195.9905 1.1949999 47.23 (194.9833, 321394.1)(195.9863, 21540.54)(196.9812, 15467.66)(240.9892, 1192.85) FindByMolecularFeature C4 H6 N O6 S 2 C4 H9 Cl2 N O5 S [ C4 H9 Cl2 N O5 S, overall=23.80, db=0.00, mfg=47.61 ] C4 H9 Cl2 N O5 S - 252.9569 2.3375 23.8 (251.9489, 1693.91)(297.956, 1558.54) FindByMolecularFeature C4 H9 Cl2 N O5 S 2 C40 H15 N12 O [ C40 H15 N12 O, overall=34.24, db=0.00, mfg=68.48 ] C40 H15 N12 O - 679.15 1.0090001 34.24 (678.1427, 2688.14)(679.1439, 1286.59) FindByMolecularFeature C40 H15 N12 O 2 C40 H19 N9 [ C40 H19 N9, overall=35.39, db=0.00, mfg=70.77 ] C40 H19 N9 - 625.1787 1.0109999 35.39 (624.1694, 4567.65)(625.1716, 2134.36)(670.1802, 2448.04)(671.1937, 1940.36) FindByMolecularFeature C40 H19 N9 2 C40 H21 N9 [ C40 H21 N9, overall=32.36, db=0.00, mfg=64.72 ] C40 H21 N9 - 627.1911 1.0285001 32.36 (626.1833, 2340.3)(627.1894, 1164.26) FindByMolecularFeature C40 H21 N9 2 C40 H30 N6 O2 [ C40 H30 N6 O2, overall=35.69, db=0.00, mfg=71.38 ] C40 H30 N6 O2 - 626.2422 1.0135 35.69 (625.2353, 7700.76)(626.2393, 3138.36) FindByMolecularFeature C40 H30 N6 O2 2 C40 H35 O2 [ C40 H35 O2, overall=35.80, db=0.00, mfg=71.61 ] C40 H35 O2 - 547.2623 2.4485002 35.8 (546.2556, 2326.54)(547.2603, 882.17) FindByMolecularFeature C40 H35 O2 2 C40 H81 Cl2 N4 O12 S [ C40 H81 Cl2 N4 O12 S, overall=23.81, db=0.00, mfg=47.62 ] C40 H81 Cl2 N4 O12 S - 911.4969 1.691 23.81 (910.4904, 1881.2)(911.4904, 1563.71)(956.4931, 1049.05) FindByMolecularFeature C40 H81 Cl2 N4 O12 S 2 C40 H9 N4 O S3 [ C40 H9 N4 O S3, overall=44.78, db=0.00, mfg=89.56 ] C40 H9 N4 O S3 - 656.9939 1.4765 44.78 (655.9851, 2068.39)(656.9879, 1095.29)(716.0075, 942.27)(701.992, 3596.52)(702.9945, 1780.08)(703.9931, 903.67) FindByMolecularFeature C40 H9 N4 O S3 2 C41 H25 N9 O2 [ C41 H25 N9 O2, overall=26.57, db=0.00, mfg=53.13 ] C41 H25 N9 O2 - 675.2149 1.839 26.57 (674.2077, 1684.53)(675.2044, 1073.85) FindByMolecularFeature C41 H25 N9 O2 2 C41 H26 Cl N4 O3 [ C41 H26 Cl N4 O3, overall=32.38, db=0.00, mfg=64.76 ] C41 H26 Cl N4 O3 - 657.1672 1.081 32.38 (656.1599, 3289.17)(657.1604, 1688.93)(658.1713, 1583.23) FindByMolecularFeature C41 H26 Cl N4 O3 2 C41 H27 N2 O4 [ C41 H27 N2 O4, overall=31.44, db=0.00, mfg=62.88 ] C41 H27 N2 O4 - 611.1981 0.924 31.44 (610.1904, 2898.4)(611.1903, 1433.91) FindByMolecularFeature C41 H27 N2 O4 2 C41 H27 N3 O15 S2 [ C41 H27 N3 O15 S2, overall=41.84, db=0.00, mfg=83.67 ] C41 H27 N3 O15 S2 - 865.0881 1.477 41.84 (864.0808, 4801.06)(865.0869, 2375.88)(866.0835, 1464.29) FindByMolecularFeature C41 H27 N3 O15 S2 2 C41 H28 N2 S [ C41 H28 N2 S, overall=48.72, db=0.00, mfg=97.44 ] C41 H28 N2 S - 580.1969 3.2545 48.72 (615.1663, 3189.01)(616.1692, 1603.37)(617.1623, 1981.43)(579.1901, 47871.94)(580.1925, 19787.92)(581.1937, 5755.67)(582.196, 1106.22)(639.2099, 565.78)(640.2098, 584.67) FindByMolecularFeature C41 H28 N2 S 2 C41 H59 N5 O10 S [ C41 H59 N5 O10 S, overall=45.55, db=0.00, mfg=91.11 ] C41 H59 N5 O10 S - 813.3971 1.5105 45.55 (812.3898, 5471.2)(813.3948, 2653.32)(814.3945, 1226.29) FindByMolecularFeature C41 H59 N5 O10 S 2 C41 H77 Cl2 N4 [ C41 H77 Cl2 N4, overall=17.92, db=0.00, mfg=35.83 ] C41 H77 Cl2 N4 - 695.5487 1.8865 17.92 (694.5414, 1607.94)(695.546, 762.23)(696.5564, 1890.32)(697.5593, 820.19)(698.5682, 362.46) FindByMolecularFeature C41 H77 Cl2 N4 2 C42 H24 N22 O3 [ C42 H24 N22 O3, overall=32.65, db=0.00, mfg=65.29 ] C42 H24 N22 O3 - 884.2421 5.9925003 32.65 (883.2332, 2942.55)(884.2371, 1396.86) FindByMolecularFeature C42 H24 N22 O3 2 C42 H29 N5 S [ C42 H29 N5 S, overall=47.42, db=0.00, mfg=94.83 ] C42 H29 N5 S - 635.2155 3.254 47.42 (634.2082, 7755.06)(635.2103, 3339.56)(636.2109, 1096.9)(680.2179, 640.01) FindByMolecularFeature C42 H29 N5 S 2 C42 H32 N9 O2 [ C42 H32 N9 O2, overall=33.55, db=0.00, mfg=67.10 ] C42 H32 N9 O2 - 694.2674 1.4775 33.55 (693.2601, 2480.46)(694.2649, 1210.81) FindByMolecularFeature C42 H32 N9 O2 2 C42 H33 N12 O2 [ C42 H33 N12 O2, overall=31.31, db=0.00, mfg=62.62 ] C42 H33 N12 O2 - 737.2851 1.5195 31.31 (736.2778, 2707.18)(737.2789, 1590.58) FindByMolecularFeature C42 H33 N12 O2 2 C43 H28 N2 O [ C43 H28 N2 O, overall=33.58, db=0.00, mfg=67.15 ] C43 H28 N2 O - 588.2214 1.4779999 33.58 (587.2143, 2300.94)(588.2169, 1112.94) FindByMolecularFeature C43 H28 N2 O 2 C43 H36 N5 O2 [ C43 H36 N5 O2, overall=31.26, db=0.00, mfg=62.52 ] C43 H36 N5 O2 - 654.2861 1.7135 31.26 (653.2789, 1461.34)(654.2829, 896.84) FindByMolecularFeature C43 H36 N5 O2 2 C43 H67 N8 O [ C43 H67 N8 O, overall=31.16, db=0.00, mfg=62.33 ] C43 H67 N8 O - 711.544 2.54 31.16 (710.5367, 2345.87)(711.5391, 1501.72) FindByMolecularFeature C43 H67 N8 O 2 C43 H70 N3 O10 S [ C43 H70 N3 O10 S, overall=45.91, db=0.00, mfg=91.82 ] C43 H70 N3 O10 S - 820.4775 1.901 45.91 (819.4702, 4223.59)(820.474, 1914.67)(821.4775, 853.1) FindByMolecularFeature C43 H70 N3 O10 S 2 C44 H33 N9 O3 [ C44 H33 N9 O3, overall=31.97, db=0.00, mfg=63.94 ] C44 H33 N9 O3 - 735.27 1.479 31.97 (734.2634, 2023.71)(735.265, 1141.25)(794.2849, 672.37)(780.2664, 1080.62)(781.2708, 830.83) FindByMolecularFeature C44 H33 N9 O3 2 C44 H35 N O S3 [ C44 H35 N O S3, overall=44.57, db=0.00, mfg=89.13 ] C44 H35 N O S3 - 689.1873 3.2555 44.57 (688.1805, 4133.77)(689.1832, 1978.7)(690.1833, 1093.05) FindByMolecularFeature C44 H35 N O S3 2 C44 H40 N16 O3 [ C44 H40 N16 O3, overall=31.27, db=0.00, mfg=62.54 ] C44 H40 N16 O3 - 840.3479 6.389 31.27 (839.3407, 2090.48)(840.3416, 1232.36)(885.3431, 1007.2) FindByMolecularFeature C44 H40 N16 O3 2 C44 H52 Cl N6 [ C44 H52 Cl N6, overall=32.66, db=0.00, mfg=65.32 ] C44 H52 Cl N6 - 699.3915 1.081 32.66 (698.3844, 1497.32)(699.3864, 894.79)(700.3971, 788.59) FindByMolecularFeature C44 H52 Cl N6 2 C44 H70 O11 S [ C44 H70 O11 S, overall=47.03, db=0.00, mfg=94.06 ] C44 H70 O11 S - 806.463 1.9015 47.03 (805.4557, 5424.36)(806.4605, 2544.93)(807.4595, 1069.06) FindByMolecularFeature C44 H70 O11 S 2 C44 H70 O11 S -3.253 [ C44 H70 O11 S, overall=46.72, db=0.00, mfg=93.43 ] C44 H70 O11 S -3.253 - 806.4632 3.253 46.72 (805.4567, 6284.93)(806.4594, 2738.12)(807.4617, 1215.78) FindByMolecularFeature C44 H70 O11 S 2 C44 H75 N O6 [ C44 H75 N O6, overall=23.80, db=0.00, mfg=47.59 ] C44 H75 N O6 - 713.5572 2.41 23.8 (748.5249, 903.08)(749.529, 723.99)(712.5523, 1266.02) FindByMolecularFeature C44 H75 N O6 2 C45 H69 N5 O2 [ C45 H69 N5 O2, overall=33.38, db=0.00, mfg=66.76 ] C45 H69 N5 O2 - 711.5428 2.2059999 33.38 (746.5121, 2483.14)(747.516, 1537.29)(748.5195, 1516.48)(710.537, 1479.63)(711.5388, 990.53)(712.552, 691.57) FindByMolecularFeature C45 H69 N5 O2 2 C45 H72 O11 S [ C45 H72 O11 S, overall=46.90, db=0.00, mfg=93.80 ] C45 H72 O11 S - 820.479 2.5285 46.9 (819.4717, 3633.26)(820.4749, 1756.09)(821.4755, 786.61) FindByMolecularFeature C45 H72 O11 S 2 C45 H81 N O2 S3 [ C45 H81 N O2 S3, overall=37.39, db=0.00, mfg=74.78 ] C45 H81 N O2 S3 - 763.5412 1.527 37.39 (762.5346, 2662.59)(763.5371, 1507.82)(764.5466, 941.18) FindByMolecularFeature C45 H81 N O2 S3 2 C46 H38 N7 O4 [ C46 H38 N7 O4, overall=32.33, db=0.00, mfg=64.66 ] C46 H38 N7 O4 - 752.2979 5.9475 32.33 (751.2913, 2415.49)(752.2946, 1366.82) FindByMolecularFeature C46 H38 N7 O4 2 C46 H60 N23 O3 [ C46 H60 N23 O3, overall=30.82, db=0.00, mfg=61.64 ] C46 H60 N23 O3 - 982.5254 1.9000001 30.82 (981.5182, 3040.75)(982.5211, 1966.09) FindByMolecularFeature C46 H60 N23 O3 2 C46 H60 N23 O3 -2.5285 [ C46 H60 N23 O3, overall=30.79, db=0.00, mfg=61.58 ] C46 H60 N23 O3 -2.5285 - 982.5254 2.5285 30.79 (981.5181, 2736.32)(982.5209, 1802.06) FindByMolecularFeature C46 H60 N23 O3 2 C47 H56 N5 O [ C47 H56 N5 O, overall=31.21, db=0.00, mfg=62.43 ] C47 H56 N5 O - 706.4484 1.6895001 31.21 (705.4411, 1853.24)(706.4464, 1054.64) FindByMolecularFeature C47 H56 N5 O 2 C47 H58 N4 O4 [ C47 H58 N4 O4, overall=32.02, db=0.00, mfg=64.03 ] C47 H58 N4 O4 - 742.4447 1.6960001 32.02 (741.4374, 2278.34)(742.4424, 1203.97) FindByMolecularFeature C47 H58 N4 O4 2 C48 H60 N8 [ C48 H60 N8, overall=31.05, db=0.00, mfg=62.09 ] C48 H60 N8 - 748.4941 1.8334999 31.05 (747.4869, 2475.42)(748.4916, 1493.87) FindByMolecularFeature C48 H60 N8 2 C49 H58 N8 O3 [ C49 H58 N8 O3, overall=46.88, db=0.00, mfg=93.76 ] C49 H58 N8 O3 - 806.4634 2.5254998 46.88 (805.4558, 4544.89)(806.4587, 2689.93)(807.4592, 967.27) FindByMolecularFeature C49 H58 N8 O3 2 C49 H66 N4 O S [ C49 H66 N4 O S, overall=46.76, db=0.00, mfg=93.51 ] C49 H66 N4 O S - 758.4957 1.338 46.76 (757.4884, 5298.38)(758.4922, 2711.03)(759.495, 1055.59) FindByMolecularFeature C49 H66 N4 O S 2 C5 H Cl2 O5 S [ C5 H Cl2 O5 S, overall=23.81, db=0.00, mfg=47.62 ] C5 H Cl2 O5 S - 242.8914 1.852 23.81 (277.8609, 1587.87)(241.8849, 1411.42) FindByMolecularFeature C5 H Cl2 O5 S 2 C5 H O6 S -6.235 [ C5 H O6 S, overall=27.66, db=0.00, mfg=55.32 ] C5 H O6 S -6.235 - 188.9491 6.235 27.66 (376.8932, 765.25)(187.9418, 7032.61)(188.943, 1416.33) FindByMolecularFeature C5 H O6 S 2 C5 H13 N O5 S2 [ C5 H13 N O5 S2, overall=23.80, db=0.00, mfg=47.60 ] C5 H13 N O5 S2 - 231.0231 2.312 23.8 (230.0163, 1501.67)(276.0207, 1278.39) FindByMolecularFeature C5 H13 N O5 S2 2 C5 H3 Cl O3 [ C5 H3 Cl O3, overall=23.77, db=0.00, mfg=47.53 ] C5 H3 Cl O3 - 145.977 2.3095 23.77 (180.9466, 1398.0)(144.9696, 5132.27) FindByMolecularFeature C5 H3 Cl O3 2 C5 H6 Cl N6 O3 S [ C5 H6 Cl N6 O3 S, overall=23.80, db=0.00, mfg=47.60 ] C5 H6 Cl N6 O3 S - 264.9931 2.367 23.8 (263.9866, 1824.82)(309.9892, 1321.65) FindByMolecularFeature C5 H6 Cl N6 O3 S 2 C5 H6 Cl2 O4 [ C5 H6 Cl2 O4, overall=29.49, db=0.00, mfg=58.98 ] C5 H6 Cl2 O4 - 199.962 2.1085 29.49 (198.9548, 3315.91)(199.963, 560.27)(200.9555, 1733.95) FindByMolecularFeature C5 H6 Cl2 O4 2 C5 H6 Cl3 N3 O6 S [ C5 H6 Cl3 N3 O6 S, overall=39.13, db=0.00, mfg=78.26 ] C5 H6 Cl3 N3 O6 S - 340.9044 2.9025002 39.13 (339.8971, 6165.32)(340.9053, 956.59)(341.8945, 6101.81) FindByMolecularFeature C5 H6 Cl3 N3 O6 S 2 C5 H6 N4 O S4 [ C5 H6 N4 O S4, overall=39.94, db=0.00, mfg=79.88 ] C5 H6 N4 O S4 - 265.9418 5.76 39.94 (264.9345, 2996.84)(265.9367, 579.0)(266.9331, 737.76) FindByMolecularFeature C5 H6 N4 O S4 2 C5 H6 O [ C5 H6 O, overall=23.75, db=0.00, mfg=47.51 ] C5 H6 O - 82.0421 1.425 23.75 (81.0344, 3215.77)(127.0402, 2819.76) FindByMolecularFeature C5 H6 O 2 C50 H42 Cl2 N S3 [ C50 H42 Cl2 N S3, overall=42.61, db=0.00, mfg=85.22 ] C50 H42 Cl2 N S3 - 822.1902 1.02 42.61 (821.1862, 1719.13)(867.1866, 2143.35)(868.1888, 1599.6)(869.1838, 2280.11)(870.1826, 1247.0)(871.1806, 1073.73) FindByMolecularFeature C50 H42 Cl2 N S3 2 C50 H60 N11 O7 [ C50 H60 N11 O7, overall=46.80, db=0.00, mfg=93.60 ] C50 H60 N11 O7 - 926.4668 1.519 46.8 (925.4597, 4047.29)(926.4627, 2476.89)(927.4668, 969.9) FindByMolecularFeature C50 H60 N11 O7 2 C50 H74 N6 O14 [ C50 H74 N6 O14, overall=48.16, db=0.00, mfg=96.32 ] C50 H74 N6 O14 - 982.5263 3.254 48.16 (981.519, 6122.44)(982.5221, 3244.23)(983.5257, 1148.08) FindByMolecularFeature C50 H74 N6 O14 2 C52 H27 O [ C52 H27 O, overall=32.25, db=0.00, mfg=64.50 ] C52 H27 O - 667.2058 3.2565 32.25 (666.1986, 2653.18)(667.2022, 1510.55) FindByMolecularFeature C52 H27 O 2 C52 H57 N6 O3 S2 [ C52 H57 N6 O3 S2, overall=44.35, db=0.00, mfg=88.70 ] C52 H57 N6 O3 S2 - 877.3935 1.5045 44.35 (876.3863, 2654.4)(877.388, 1558.32)(878.3878, 775.54) FindByMolecularFeature C52 H57 N6 O3 S2 2 C52 H60 N11 O2 [ C52 H60 N11 O2, overall=34.45, db=0.00, mfg=68.91 ] C52 H60 N11 O2 - 870.4933 1.693 34.45 (905.4639, 1751.05)(906.463, 1274.45)(907.4633, 827.1)(869.4854, 1799.9)(870.488, 874.82)(915.4898, 901.29) FindByMolecularFeature C52 H60 N11 O2 2 C53 H27 N12 O5 S2 [ C53 H27 N12 O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C53 H27 N12 O5 S2 - 975.1644 5.6864996 23.81 (974.1596, 1824.81)(1020.1564, 989.06) FindByMolecularFeature C53 H27 N12 O5 S2 2 C54 H46 N6 O2 S5 [ C54 H46 N6 O2 S5, overall=31.38, db=0.00, mfg=62.75 ] C54 H46 N6 O2 S5 - 970.2282 1.0115 31.38 (969.2233, 1783.43)(970.2213, 1429.98)(971.2181, 1166.51)(1015.2238, 1591.58)(1016.2231, 1687.02)(1017.2214, 1693.67) FindByMolecularFeature C54 H46 N6 O2 S5 2 C54 H62 N15 [ C54 H62 N15, overall=30.49, db=0.00, mfg=60.98 ] C54 H62 N15 - 920.5311 1.478 30.49 (919.5238, 1896.03)(920.5278, 1264.46) FindByMolecularFeature C54 H62 N15 2 C55 H56 N5 O3 [ C55 H56 N5 O3, overall=30.58, db=0.00, mfg=61.17 ] C55 H56 N5 O3 - 834.4382 1.1265 30.58 (833.4307, 1456.71)(834.4342, 997.12) FindByMolecularFeature C55 H56 N5 O3 2 C55 H75 N9 O4 S [ C55 H75 N9 O4 S, overall=45.27, db=0.00, mfg=90.54 ] C55 H75 N9 O4 S - 957.5664 0.9225 45.27 (956.5597, 6902.1)(957.563, 4283.14)(958.5609, 1958.23) FindByMolecularFeature C55 H75 N9 O4 S 2 C58 H64 N2 S [ C58 H64 N2 S, overall=46.06, db=0.00, mfg=92.11 ] C58 H64 N2 S - 820.4789 3.255 46.06 (819.4716, 3925.13)(820.4753, 2377.09)(821.4733, 898.83) FindByMolecularFeature C58 H64 N2 S 2 C6 H4 N O4 S3 [ C6 H4 N O4 S3, overall=36.97, db=0.00, mfg=73.93 ] C6 H4 N O4 S3 - 249.929 1.2490001 36.97 (248.9217, 7768.06)(249.9269, 1169.83)(250.9268, 1024.84) FindByMolecularFeature C6 H4 N O4 S3 2 C6 H5 Cl S -2.134 [ C6 H5 Cl S, overall=23.79, db=0.00, mfg=47.59 ] C6 H5 Cl S -2.134 - 143.9799 2.134 23.79 (178.9488, 1398.53)(142.9727, 10105.05) FindByMolecularFeature C6 H5 Cl S 2 C6 H8 Cl N3 S2 [ C6 H8 Cl N3 S2, overall=23.80, db=0.00, mfg=47.60 ] C6 H8 Cl N3 S2 - 220.9848 2.2275 23.8 (219.9776, 1003.41)(265.9833, 4045.01) FindByMolecularFeature C6 H8 Cl N3 S2 2 C7 H11 N4 O3 [ C7 H11 N4 O3, overall=29.22, db=0.00, mfg=58.44 ] C7 H11 N4 O3 - 199.0845 2.2389998 29.22 (198.0773, 7948.87)(199.0717, 1581.82)(258.0988, 619.85) FindByMolecularFeature C7 H11 N4 O3 2 C7 H12 N2 O S2 [ C7 H12 N2 O S2, overall=23.79, db=0.00, mfg=47.57 ] C7 H12 N2 O S2 - 204.0386 1.248 23.79 (239.0067, 3041.93)(240.0076, 566.38)(203.033, 1678.7)(249.0372, 1773.12) FindByMolecularFeature C7 H12 N2 O S2 2 C7 H13 N2 O3 S [ C7 H13 N2 O3 S, overall=23.78, db=0.00, mfg=47.57 ] C7 H13 N2 O3 S - 205.064 2.769 23.78 (240.0342, 1279.57)(204.057, 1609.61) FindByMolecularFeature C7 H13 N2 O3 S 2 C7 H16 Cl N4 O S3 [ C7 H16 Cl N4 O S3, overall=23.81, db=0.00, mfg=47.62 ] C7 H16 Cl N4 O S3 - 303.0177 1.4775 23.81 (337.9869, 3696.4)(302.0106, 1209.08)(348.0163, 1878.37) FindByMolecularFeature C7 H16 Cl N4 O S3 2 C7 H2 Cl N2 S3 [ C7 H2 Cl N2 S3, overall=32.00, db=0.00, mfg=64.00 ] C7 H2 Cl N2 S3 - 244.9075 0.9175 32 (279.8763, 796.43)(243.9002, 3981.17)(244.9112, 715.62)(245.8959, 1460.24) FindByMolecularFeature C7 H2 Cl N2 S3 2 C7 H2 O5 S5 [ C7 H2 O5 S5, overall=32.82, db=0.00, mfg=65.64 ] C7 H2 O5 S5 - 325.848 0.771 32.82 (324.8407, 8972.96)(325.8432, 1368.46)(326.8384, 1290.98) FindByMolecularFeature C7 H2 O5 S5 2 C7 H2 O7 S3 [ C7 H2 O7 S3, overall=23.77, db=0.00, mfg=47.55 ] C7 H2 O7 S3 - 293.8982 6.5725 23.77 (292.891, 3685.64)(293.8919, 457.0) FindByMolecularFeature C7 H2 O7 S3 2 C7 H5 Cl N O3 S [ C7 H5 Cl N O3 S, overall=28.04, db=0.00, mfg=56.07 ] C7 H5 Cl N O3 S - 217.9687 1.711 28.04 (216.9614, 2960.52)(217.9618, 728.76)(218.962, 909.63) FindByMolecularFeature C7 H5 Cl N O3 S 2 C7 H6 Cl O S3 [ C7 H6 Cl O S3, overall=41.72, db=0.00, mfg=83.44 ] C7 H6 Cl O S3 - 236.9267 1.8125 41.72 (235.9194, 11277.78)(236.9205, 1910.09)(237.9171, 4646.23) FindByMolecularFeature C7 H6 Cl O S3 2 C7 H6 O9 S2 [ C7 H6 O9 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H6 O9 S2 - 297.9452 1.3965 23.81 (296.9377, 1861.0)(342.9435, 2546.7) FindByMolecularFeature C7 H6 O9 S2 2 C75 C75 [ C14 H22 O4, overall=77.74, db=77.74, CAS ID=191282-48-1, METLIN ID=44901 ] 191282-48-1 C75 - 254.152 1.346 77.74 (507.298, 979.64)(508.3131, 579.03)(509.3115, 2101.52)(253.1442, 945.62)(299.1501, 3250.23)(300.153, 733.37) FindByMolecularFeature C14 H22 O4 2 C8 H2 Cl N2 O4 S3 [ C8 H2 Cl N2 O4 S3, overall=23.77, db=0.00, mfg=47.55 ] C8 H2 Cl N2 O4 S3 - 320.8862 1.7065 23.77 (355.8555, 2061.28)(356.8545, 1089.52)(357.8527, 1633.38)(319.8791, 1222.8) FindByMolecularFeature C8 H2 Cl N2 O4 S3 2 C8 H5 Cl2 N3 O7 [ C8 H5 Cl2 N3 O7, overall=23.81, db=0.00, mfg=47.62 ] C8 H5 Cl2 N3 O7 - 324.9508 1.4695001 23.81 (323.9434, 2512.29)(383.9643, 703.18)(369.9493, 1788.81) FindByMolecularFeature C8 H5 Cl2 N3 O7 2 C8 H7 O S3 [ C8 H7 O S3, overall=36.90, db=0.00, mfg=73.80 ] C8 H7 O S3 - 214.9657 1.8285 36.9 (213.9585, 2420.83)(273.9776, 816.11)(259.963, 4018.91)(260.9647, 879.62)(261.9634, 572.56) FindByMolecularFeature C8 H7 O S3 2 C8 H7 O3 S3 [ C8 H7 O3 S3, overall=44.80, db=0.00, mfg=89.59 ] C8 H7 O3 S3 - 246.9544 6.406 44.8 (245.9476, 8007.82)(246.9501, 1034.12)(247.9494, 1264.63) FindByMolecularFeature C8 H7 O3 S3 2 C9 H O12 S2 [ C9 H O12 S2, overall=21.89, db=0.00, mfg=43.77 ] C9 H O12 S2 - 364.8937 0.95350003 21.89 (363.8865, 10044.01)(364.8869, 1226.51) FindByMolecularFeature C9 H O12 S2 2 C9 H13 N S3 [ C9 H13 N S3, overall=46.86, db=0.00, mfg=93.71 ] C9 H13 N S3 - 231.0201 0.85749996 46.86 (230.013, 62183.45)(231.016, 6245.94)(232.0093, 6591.37)(233.0117, 904.06) FindByMolecularFeature C9 H13 N S3 2 C9 H14 Cl3 N3 O8 S4 [ C9 H14 Cl3 N3 O8 S4, overall=23.81, db=0.00, mfg=47.61 ] C9 H14 Cl3 N3 O8 S4 - 524.8751 1.425 23.81 (559.8436, 2352.16)(523.8657, 1641.39) FindByMolecularFeature C9 H14 Cl3 N3 O8 S4 2 C9 H2 Cl2 [ C9 H2 Cl2, overall=23.75, db=0.00, mfg=47.51 ] C9 H2 Cl2 - 179.9546 2.2845001 23.75 (178.9489, 1472.23)(179.9546, 741.15)(180.9461, 1535.8)(224.9514, 1255.68) FindByMolecularFeature C9 H2 Cl2 2 C9 H5 N3 O12 [ C9 H5 N3 O12, overall=23.81, db=0.00, mfg=47.62 ] C9 H5 N3 O12 - 346.9875 2.7755 23.81 (345.9816, 1312.1)(391.9855, 1180.35) FindByMolecularFeature C9 H5 N3 O12 2 C9 H7 N O5 S [ C9 H7 N O5 S, overall=36.94, db=0.00, mfg=73.87 ] C9 H7 N O5 S - 241.0045 0.834 36.94 (239.9973, 8451.83)(241.0017, 822.74) FindByMolecularFeature C9 H7 N O5 S 2 C9 H8 N7 [ C9 H8 N7, overall=42.84, db=0.00, mfg=85.68 ] C9 H8 N7 - 214.0843 1.663 42.84 (249.0563, 787.47)(213.0768, 16406.67)(214.0799, 2192.06) FindByMolecularFeature C9 H8 N7 2 Caffeoquinone Caffeoquinone [ C9 H6 O4, overall=45.94, db=45.94, KEGG ID=C16828, METLIN ID=71372 ] Caffeoquinone - 178.0272 1.1784999 45.94 C16828 (355.0465, 2034.92)(177.0199, 2190.79) FindByMolecularFeature C9 H6 O4 2 Calomelanol D Calomelanol D [ C24 H16 O7, overall=79.85, db=79.85, Lipid ID=LMPK12111991, METLIN ID=50407 ] Calomelanol D - 416.0901 5.6885 79.85 (415.0829, 3899.8)(416.0867, 882.31) FindByMolecularFeature C24 H16 O7 2 LMPK12111991 Calycanthidine Calycanthidine [ C23 H28 N4, overall=79.37, db=79.37, CAS ID=5516-85-8, KEGG ID=C09097, METLIN ID=67425 ] 5516-85-8 Calycanthidine - 360.2316 1.121 79.37 C09097 (359.2254, 3148.51)(360.2288, 777.36) FindByMolecularFeature C23 H28 N4 2 Carbidopa -3.8990002 Carbidopa [ C10 H14 N2 O4, overall=74.26, db=74.26, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa -3.8990002 - 226.0955 3.8990002 74.26 C07562 (225.0882, 5827.35)(226.0922, 1092.29) FindByMolecularFeature C10 H14 N2 O4 2 Carboxyprimaquine Carboxyprimaquine [ C15 H18 N2 O3, overall=90.51, db=90.51, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine - 320.1372 1.8685 90.51 (319.13, 9553.33)(320.1326, 1784.05)(321.1406, 613.02) FindByMolecularFeature C15 H18 N2 O3 2 Caryoptin Caryoptin [ C26 H36 O9, overall=64.07, db=64.07, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ] 50645-63-1 Caryoptin - 492.2354 2.1799998 64.07 C09070 (527.2056, 2143.28)(528.2079, 862.86)(529.2062, 2133.11)(491.2278, 2321.28)(492.2316, 978.63) FindByMolecularFeature C26 H36 O9 2 CAY10594 -1.7255001 CAY10594 [ C26 H28 N4 O2, overall=70.44, db=70.44, CAS ID=1130067-34-3, METLIN ID=45492 ] 1130067-34-3 CAY10594 -1.7255001 - 488.2441 1.7255001 70.44 (487.2369, 6684.45)(488.2409, 1996.01) FindByMolecularFeature C26 H28 N4 O2 2 CAY10622 CAY10622 [ C25 H25 N5 O3, overall=66.27, db=66.27, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 - 443.1971 2.0655 66.27 (442.1898, 3992.36)(443.1934, 1246.02)(444.1984, 788.82) FindByMolecularFeature C25 H25 N5 O3 2 CAY10622 -2.1100001 CAY10622 [ C25 H25 N5 O3, overall=73.92, db=73.92, CAS ID=1038549-25-5, METLIN ID=64836 ] 1038549-25-5 CAY10622 -2.1100001 - 443.1975 2.1100001 73.92 (442.1901, 3674.95)(443.1933, 1164.78) FindByMolecularFeature C25 H25 N5 O3 2 CAY10625 -1.0355 CAY10625 [ C25 H26 N4 O4, overall=69.82, db=69.82, CAS ID=137346-42-0, METLIN ID=45600 ] 137346-42-0 CAY10625 -1.0355 - 446.1978 1.0355 69.82 (445.1905, 3053.11)(446.1915, 927.01) FindByMolecularFeature C25 H26 N4 O4 2 Ceanothine B -1.8405001 Ceanothine B [ C29 H36 N4 O4, overall=60.10, db=60.10, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ] 19471-43-3 Ceanothine B -1.8405001 - 504.275 1.8405001 60.1 C10001 (503.2678, 3008.08)(504.2649, 1078.48)(505.2692, 717.5) FindByMolecularFeature C29 H36 N4 O4 2 Cefacetrile Cefacetrile [ C13 H13 N3 O6 S, overall=68.29, db=68.29, CAS ID=23239-41-0, KEGG ID=C12691, METLIN ID=69472 ] 23239-41-0 Cefacetrile - 339.0541 6.238 68.29 C12691 (338.0468, 4495.17)(339.0497, 721.44) FindByMolecularFeature C13 H13 N3 O6 S 2 Cetiedil Cetiedil [ C20 H31 N O2 S, overall=58.71, db=58.71, CAS ID=14176-10-4, KEGG ID=C13786, METLIN ID=69705 ] 14176-10-4 Cetiedil - 409.2311 1.379 58.71 C13786 (408.2238, 4603.45)(409.225, 985.53) FindByMolecularFeature C20 H31 N O2 S 2 CGP 28014 CGP 28014 [ C12 H19 N3 O, overall=35.39, db=35.39, CAS ID=111757-17-6, KEGG ID=C15477, METLIN ID=70935 ] 111757-17-6 CGP 28014 - 221.1542 1.1065 35.39 C15477 (441.3022, 1722.63)(487.307, 1003.62)(220.1473, 2349.23) FindByMolecularFeature C12 H19 N3 O 2 Chaksine -1.3955 Chaksine [ C22 H38 N6 O4, overall=49.67, db=49.67, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ] 486-53-3 Chaksine -1.3955 - 510.3196 1.3955 49.67 C09940 (509.3124, 2284.67)(510.3087, 1441.5) FindByMolecularFeature C22 H38 N6 O4 2 Chloraminophenamide Chloraminophenamide [ C6 H8 Cl N3 O4 S2, overall=56.82, db=56.82, CAS ID=121-30-2, KEGG ID=C07460, METLIN ID=66651 ] 121-30-2 Chloraminophenamide - 284.9622 1.194 56.82 C07460 (283.9549, 7778.56)(284.9622, 2576.55)(285.9558, 3085.57)(286.9636, 604.62) FindByMolecularFeature C6 H8 Cl N3 O4 S2 2 Chlorhexidine Chlorhexidine [ C22 H30 Cl2 N10, overall=49.82, db=49.82, CAS ID=55-56-1, KEGG ID=C06902, METLIN ID=1720 ] 55-56-1 Chlorhexidine - 504.205 4.579 49.82 C06902 (503.1977, 2604.26)(504.2015, 1058.45) FindByMolecularFeature C22 H30 Cl2 N10 2 Chlorophyll b Chlorophyll b [ C55 H70 Mg N4 O6, overall=54.77, db=54.77, CAS ID=519-62-0, KEGG ID=C05307, METLIN ID=3704 ] 519-62-0 Chlorophyll b - 906.5167 1.4749999 54.77 C05307 (905.5092, 2007.64)(906.5129, 1220.5) FindByMolecularFeature C55 H70 Mg N4 O6 2 Cholic Acid Methyl Ester Cholic Acid Methyl Ester [ C25 H42 O5, overall=58.05, db=58.05, CAS ID=1448-36-8, METLIN ID=73574 ] 1448-36-8 Cholic Acid Methyl Ester - 468.3079 1.5225 58.05 (467.3008, 2049.43)(468.3038, 1237.72) FindByMolecularFeature C25 H42 O5 2 Cinegalline Cinegalline [ C23 H30 N2 O6, overall=67.60, db=67.60, CAS ID=20772-38-7, KEGG ID=C10762, METLIN ID=68558 ] 20772-38-7 Cinegalline - 430.2098 0.93 67.6 C10762 (429.2025, 2447.94)(430.2021, 721.27) FindByMolecularFeature C23 H30 N2 O6 2 Ciprofibrate Ciprofibrate [ C13 H14 Cl2 O3, overall=53.73, db=53.73, CAS ID=52214-84-3, METLIN ID=387 ] 52214-84-3 Ciprofibrate - 288.0304 0.7425 53.73 (287.0235, 5987.03)(288.028, 832.45) FindByMolecularFeature C13 H14 Cl2 O3 2 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol [ C9 H12 O4, overall=47.55, db=47.55, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855 - 184.0737 1.855 47.55 C11456 (427.1616, 1771.07)(183.0664, 4060.01) FindByMolecularFeature C9 H12 O4 2 Clorgyline Clorgyline [ C13 H15 Cl2 N O, overall=45.89, db=45.89, CAS ID=17780-72-2, KEGG ID=C11685, METLIN ID=69153 ] 17780-72-2 Clorgyline - 331.077 3.021 45.89 C11685 (330.0698, 2116.15)(331.0681, 1182.17) FindByMolecularFeature C13 H15 Cl2 N O 2 Colchicine Colchicine [ C22 H25 N O6, overall=49.38, db=49.38, CAS ID=64-86-8, KEGG ID=C07592, METLIN ID=1911 ] 64-86-8 Colchicine - 399.1712 1.538 49.38 C07592 (398.1639, 2946.86)(399.1631, 1130.02) FindByMolecularFeature C22 H25 N O6 2 Coronene Coronene [ C24 H12, overall=55.08, db=55.08, CAS ID=191-07-1, KEGG ID=C19375, METLIN ID=73078 ] 191-07-1 Coronene - 300.0965 2.1765 55.08 C19375 (299.0892, 2151.26)(300.0948, 807.17)(301.0832, 1223.51) FindByMolecularFeature C24 H12 2 Cortisone acetate Cortisone acetate [ C23 H30 O6, overall=56.76, db=56.76, Lipid ID=LMST02030120, CAS ID=50-04-4, KEGG ID=C08173, METLIN ID=3968 ] 50-04-4 Cortisone acetate - 402.2068 1.028 56.76 C08173 (401.2001, 2287.93)(402.2043, 718.13)(403.1972, 813.24) FindByMolecularFeature C23 H30 O6 2 LMST02030120 Creatinol-O-Phosphate Creatinol-O-Phosphate [ C4 H12 N3 O4 P, overall=54.54, db=54.54, CAS ID=6903-79-3, METLIN ID=73577 ] 6903-79-3 Creatinol-O-Phosphate - 197.0553 1.4254999 54.54 (196.048, 36558.98)(197.0451, 4217.06)(242.0533, 1348.76) FindByMolecularFeature C4 H12 N3 O4 P 2 Crimidine Crimidine [ C7 H10 Cl N3, overall=47.45, db=47.45, CAS ID=535-89-7, KEGG ID=C19138, METLIN ID=72879 ] 535-89-7 Crimidine - 171.0537 6.057 47.45 C19138 (170.0468, 1275.92)(230.07, 1704.59) FindByMolecularFeature C7 H10 Cl N3 2 Crossbyanol A di-acetate Crossbyanol A di-acetate [ C35 H21 Br7 O7, overall=67.04, db=67.04, METLIN ID=65381 ] Crossbyanol A di-acetate - 1105.5577 5.7745 67.04 (1104.5514, 1285.59)(1105.5504, 980.49)(1106.5483, 1144.43)(1150.5538, 376.53)(1151.542, 602.3) FindByMolecularFeature C35 H21 Br7 O7 2 Cucurbitacin F Cucurbitacin F [ C30 H46 O7, overall=66.92, db=66.92, Lipid ID=LMST01010108, KEGG ID=C08798, METLIN ID=41671 ] Cucurbitacin F - 518.3232 1.3464999 66.92 C08798 (517.3159, 2944.89)(518.3187, 1396.15)(519.3298, 718.67) FindByMolecularFeature C30 H46 O7 2 LMST01010108 Cucurbitacin F -1.5815 Cucurbitacin F [ C30 H46 O7, overall=67.44, db=67.44, Lipid ID=LMST01010108, KEGG ID=C08798, METLIN ID=41671 ] Cucurbitacin F -1.5815 - 518.3235 1.5815 67.44 C08798 (517.3162, 5208.85)(518.3198, 2215.48) FindByMolecularFeature C30 H46 O7 2 LMST01010108 Cyclacillin Cyclacillin [ C15 H23 N3 O4 S, overall=51.19, db=51.19, CAS ID=3485-14-1, KEGG ID=C12766, METLIN ID=69480 ] 3485-14-1 Cyclacillin - 387.1498 2.6665 51.19 C12766 (386.1426, 2838.1)(387.1329, 1064.68) FindByMolecularFeature C15 H23 N3 O4 S 2 Cyhalothrin Cyhalothrin [ C23 H19 Cl F3 N O3, overall=61.18, db=61.18, CAS ID=68085-85-8, KEGG ID=C10983, METLIN ID=68745 ] 68085-85-8 Cyhalothrin - 472.1059 1.0145 61.18 C10983 (943.2023, 2039.77)(944.2019, 1368.71)(945.2006, 903.43)(471.1, 1276.51) FindByMolecularFeature C23 H19 Cl F3 N O3 2 Cys Cys Cys Cys Cys Cys [ C9 H17 N3 O4 S3, overall=56.66, db=56.66, METLIN ID=18161 ] Cys Cys Cys - 327.0376 0.6745 56.66 (326.0303, 2081.67)(327.0341, 1032.07) FindByMolecularFeature C9 H17 N3 O4 S3 2 Cys Trp Trp Cys Trp Trp [ C25 H27 N5 O4 S, overall=59.22, db=59.22, METLIN ID=23137 ] Cys Trp Trp - 539.1861 1.69 59.22 (538.1788, 1469.28)(539.1841, 733.02)(540.1734, 974.89) FindByMolecularFeature C25 H27 N5 O4 S 2 Cytotrienin A Cytotrienin A [ C37 H48 N2 O8, overall=67.95, db=67.95, CAS ID=189010-85-3, METLIN ID=44850 ] 189010-85-3 Cytotrienin A - 648.3431 2.9415002 67.95 (647.3358, 2255.2)(648.3365, 908.86)(649.3401, 681.91) FindByMolecularFeature C37 H48 N2 O8 2 Debromoaplysiatoxin -3.5830002 Debromoaplysiatoxin [ C32 H48 O10, overall=77.43, db=77.43, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -3.5830002 - 592.3252 3.5830002 77.43 C05148 (591.3179, 3915.93)(592.3212, 1175.62)(593.3229, 795.16)(637.3235, 2711.73)(638.327, 1515.32) FindByMolecularFeature C32 H48 O10 2 Debromohymenialdisine Debromohymenialdisine [ C11 H11 N5 O2, overall=63.00, db=63.00, KEGG ID=C19897, METLIN ID=73418 ] Debromohymenialdisine - 291.0951 6.451 63 C19897 (290.0882, 3081.89)(291.0965, 737.8) FindByMolecularFeature C11 H11 N5 O2 2 Decoside Decoside [ C30 H42 O9, overall=61.14, db=61.14, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside - 606.3039 3.2480001 61.14 C08860 (605.2966, 3024.93)(606.2987, 1539.67) FindByMolecularFeature C30 H42 O9 2 Deethylatrazine Deethylatrazine [ C6 H10 Cl N5, overall=48.80, db=48.80, CAS ID=6190-65-4, KEGG ID=C06559, METLIN ID=66434 ] 6190-65-4 Deethylatrazine - 233.0663 1.0115 48.8 C06559 (465.1255, 2406.95)(232.059, 2762.43)(233.0653, 1025.77) FindByMolecularFeature C6 H10 Cl N5 2 Dehydroisoandrosterone 3-glucuronide Dehydroisoandrosterone 3-glucuronide [ C25 H36 O8, overall=67.43, db=67.43, KEGG ID=C03033, METLIN ID=61649, HMP ID=HMDB10327 ] Dehydroisoandrosterone 3-glucuronide - 464.2409 1.6025 67.43 C03033 (463.2336, 3233.87)(464.2366, 1030.89)(465.245, 737.33) FindByMolecularFeature C25 H36 O8 2 HMDB10327 Dehydropachyrrhizone Dehydropachyrrhizone [ C20 H12 O7, overall=62.49, db=62.49, Lipid ID=LMPK12060061, METLIN ID=48072 ] Dehydropachyrrhizone - 410.0666 0.742 62.49 (409.0594, 4685.36)(410.063, 1112.29) FindByMolecularFeature C20 H12 O7 2 LMPK12060061 Delcosine Delcosine [ C24 H39 N O7, overall=56.83, db=56.83, CAS ID=545-56-2, KEGG ID=C08676, METLIN ID=67111 ] 545-56-2 Delcosine - 453.2713 1.2175 56.83 C08676 (452.264, 3573.24)(453.2704, 1569.12) FindByMolecularFeature C24 H39 N O7 2 Deoxythymidine triphosphate (dTTP) -1.425 Deoxythymidine triphosphate (dTTP) [ C10 H17 N2 O14 P3, overall=51.26, db=51.26, CAS ID=365-08-2, KEGG ID=C00459, METLIN ID=3577 ] 365-08-2 Deoxythymidine triphosphate (dTTP) -1.425 - 481.9921 1.425 51.26 C00459 (480.9799, 1033.7)(541.0062, 13015.58)(542.0089, 2868.03)(543.003, 12155.91)(544.0021, 2040.76)(544.9996, 4467.84) FindByMolecularFeature C10 H17 N2 O14 P3 2 Desmethyl fluvoxamine -2.951 Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=50.42, db=50.42, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine -2.951 - 304.1417 2.951 50.42 (303.1345, 2571.75)(304.1284, 933.43) FindByMolecularFeature C14 H19 F3 N2 O2 2 DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875 DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C42 H70 O5, overall=45.62, db=45.62, Lipid ID=LMGL02010184, CAS ID=, METLIN ID=4544 ] DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875 - 654.5172 3.1875 45.62 (653.51, 2700.46)(654.5142, 1130.12) FindByMolecularFeature C42 H70 O5 2 LMGL02010184 DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0) DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0) [ C41 H68 O5, overall=44.91, db=44.91, METLIN ID=58836, HMP ID=HMDB07284 ] DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0) - 640.5018 3.209 44.91 (675.4716, 963.97)(639.4943, 4466.08)(640.4981, 1730.44) FindByMolecularFeature C41 H68 O5 2 HMDB07284 Diallyl Trisulfide Diallyl Trisulfide [ C6 H10 S3, overall=36.43, db=36.43, CAS ID=2050-87-5, METLIN ID=64723 ] 2050-87-5 Diallyl Trisulfide - 223.9991 0.978 36.43 (222.9921, 7727.54)(223.9866, 1433.05) FindByMolecularFeature C6 H10 S3 2 Dibutyl succinate -1.5015 Dibutyl succinate [ C12 H22 O4, overall=83.95, db=83.95, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate -1.5015 - 230.1519 1.5015 83.95 C19143 (265.1187, 892.12)(229.1446, 4991.0)(230.1484, 816.91) FindByMolecularFeature C12 H22 O4 2 Dichlorophene Dichlorophene [ C13 H10 Cl2 O2, overall=38.00, db=38.00, CAS ID=97-23-4, KEGG ID=C14292, METLIN ID=44233 ] 97-23-4 Dichlorophene - 314.0094 1.6324999 38 C14292 (313.0021, 5180.91)(314.0034, 1399.98) FindByMolecularFeature C13 H10 Cl2 O2 2 Dichlorophene -1.8540001 Dichlorophene [ C13 H10 Cl2 O2, overall=46.08, db=46.08, CAS ID=97-23-4, KEGG ID=C14292, METLIN ID=44233 ] 97-23-4 Dichlorophene -1.8540001 - 314.0096 1.8540001 46.08 C14292 (313.0021, 5314.88)(314.005, 1367.2) FindByMolecularFeature C13 H10 Cl2 O2 2 Diclofop methyl -0.774 Diclofop methyl [ C16 H14 Cl2 O4, overall=47.71, db=47.71, CAS ID=51338-27-3, KEGG ID=C11021, METLIN ID=68778 ] 51338-27-3 Diclofop methyl -0.774 - 400.0467 0.774 47.71 C11021 (399.0394, 3112.53)(400.0409, 775.89) FindByMolecularFeature C16 H14 Cl2 O4 2 Dicyclohexyl phthalate Dicyclohexyl phthalate [ C20 H26 O4, overall=56.79, db=56.79, CAS ID=84-61-7, KEGG ID=C14529, METLIN ID=70130 ] 84-61-7 Dicyclohexyl phthalate - 330.1848 1.672 56.79 C14529 (329.1789, 3953.69)(330.1805, 1093.37) FindByMolecularFeature C20 H26 O4 2 Diethyl Oxalpropionate -2.7005 Diethyl Oxalpropionate [ C9 H14 O5, overall=74.33, db=74.33, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -2.7005 - 202.0842 2.7005 74.33 C04067 (201.0769, 6530.97)(202.0804, 1147.26) FindByMolecularFeature C9 H14 O5 2 Diethylstilbestrol Diethylstilbestrol [ C18 H20 O2, overall=59.40, db=59.40, CAS ID=56-53-1, KEGG ID=C07620, METLIN ID=561 ] 56-53-1 Diethylstilbestrol - 291.148 1.5840001 59.4 C07620 (581.2912, 1411.3)(582.295, 910.75)(290.1395, 1242.9) FindByMolecularFeature C18 H20 O2 2 Diflufenican -0.98749995 Diflufenican [ C19 H11 F5 N2 O2, overall=76.92, db=76.92, CAS ID=83164-33-4, KEGG ID=C18549, METLIN ID=72354 ] 83164-33-4 Diflufenican -0.98749995 - 440.0777 0.98749995 76.92 C18549 (439.0705, 4641.26)(440.0741, 1099.02) FindByMolecularFeature C19 H11 F5 N2 O2 2 Dihydroartemisinin Dihydroartemisinin [ C15 H24 O5, overall=83.13, db=83.13, CAS ID=71939-50-9, METLIN ID=1119 ] 71939-50-9 Dihydroartemisinin - 284.1629 1.619 83.13 (319.1312, 2754.92)(283.1551, 16476.01)(284.1581, 3251.41)(329.1632, 1177.74) FindByMolecularFeature C15 H24 O5 2 Dihydrocodeine-6-glucuronide Dihydrocodeine-6-glucuronide [ C24 H31 N O9, overall=69.83, db=69.83, CAS ID=88480-40-4, METLIN ID=2096 ] 88480-40-4 Dihydrocodeine-6-glucuronide - 537.2203 1.4925001 69.83 (536.213, 4759.0)(537.2169, 1747.68) FindByMolecularFeature C24 H31 N O9 2 Dihydroisolysergic acid II -1.494 Dihydroisolysergic acid II [ C16 H18 N2 O2, overall=84.12, db=84.12, CAS ID=2481-70-1, METLIN ID=2262 ] 2481-70-1 Dihydroisolysergic acid II -1.494 - 316.1454 1.494 84.12 (631.2847, 1189.78)(632.2806, 859.16)(315.1347, 4891.18)(316.1379, 1046.04) FindByMolecularFeature C16 H18 N2 O2 2 Dihydrojasmonic Acid, Methyl Ester -1.7295 Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=85.46, db=85.46, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester -1.7295 - 272.1622 1.7295 85.46 (271.155, 7859.98)(272.1579, 1297.39) FindByMolecularFeature C13 H22 O3 2 Dihydroxycarteolol M2 -2.7884998 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=77.07, db=77.07, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 -2.7884998 - 324.1685 2.7884998 77.07 (359.1375, 5216.58)(360.1409, 959.35)(361.1361, 1866.79)(323.1616, 5440.69)(324.1662, 1249.79) FindByMolecularFeature C16 H24 N2 O5 2 Dimethyl sulfate -1.1625 Dimethyl sulfate [ C2 H6 O4 S, overall=88.70, db=88.70, CAS ID=77-78-1, KEGG ID=C19177, METLIN ID=72909 ] 77-78-1 Dimethyl sulfate -1.1625 - 172.0041 1.1625 88.7 C19177 (170.9968, 31221.95)(171.9998, 1614.39)(173.0039, 2039.94) FindByMolecularFeature C2 H6 O4 S 2 Dimethyldisulfide Dimethyldisulfide [ C2 H6 S2, overall=43.02, db=43.02, CAS ID=624-92-0, KEGG ID=C08371, METLIN ID=58333, HMP ID=HMDB05879 ] 624-92-0 Dimethyldisulfide - 139.9958 2.2154999 43.02 C08371 (278.9859, 698.36)(324.9915, 980.16)(138.9901, 1715.71) FindByMolecularFeature C2 H6 S2 2 HMDB05879 Dinoterb -2.1529999 Dinoterb [ C10 H12 N2 O5, overall=53.37, db=53.37, CAS ID=1420-07-1, KEGG ID=C18671, METLIN ID=72454 ] 1420-07-1 Dinoterb -2.1529999 - 240.0742 2.1529999 53.37 C18671 (275.0435, 1704.15)(239.067, 5178.98)(240.0805, 1119.47)(241.0669, 1097.38) FindByMolecularFeature C10 H12 N2 O5 2 Dioxacarb -1.326 Dioxacarb [ C11 H13 N O4, overall=86.42, db=86.42, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb -1.326 - 223.0844 1.326 86.42 C18953 (258.0545, 1237.76)(222.0771, 15175.79)(223.0802, 2105.13) FindByMolecularFeature C11 H13 N O4 2 Divostroside Divostroside [ C30 H46 O8, overall=43.54, db=43.54, CAS ID=76704-78-4, KEGG ID=C08864, METLIN ID=67231 ] 76704-78-4 Divostroside - 534.3163 1.411 43.54 C08864 (569.2871, 871.07)(533.3084, 1532.51)(534.312, 783.36)(593.3317, 1337.97) FindByMolecularFeature C30 H46 O8 2 Dyphylline Dyphylline [ C10 H14 N4 O4, overall=46.15, db=46.15, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline - 254.1001 3.2565 46.15 C07819 (289.0703, 2972.02)(253.0919, 2586.86)(299.0988, 948.85) FindByMolecularFeature C10 H14 N4 O4 2 Dyphylline -3.3130002 Dyphylline [ C10 H14 N4 O4, overall=47.24, db=47.24, CAS ID=479-18-5, KEGG ID=C07819, METLIN ID=3524 ] 479-18-5 Dyphylline -3.3130002 - 254.1003 3.3130002 47.24 C07819 (289.0706, 3243.08)(253.092, 2501.99)(299.0987, 1116.17) FindByMolecularFeature C10 H14 N4 O4 2 E-64c E-64c [ C15 H26 N2 O5, overall=78.30, db=78.30, CAS ID=76684-89-4, METLIN ID=44982 ] 76684-89-4 E-64c - 314.1851 1.129 78.3 (313.1779, 6375.82)(314.1821, 1262.52) FindByMolecularFeature C15 H26 N2 O5 2 ecdysone palmitate ecdysone palmitate [ C43 H74 O7, overall=49.65, db=49.65, Lipid ID=LMST01020036, KEGG ID=C02681, METLIN ID=57692 ] ecdysone palmitate - 702.5438 1.0764999 49.65 C02681 (701.5366, 3006.6)(702.54, 1584.45)(703.5507, 2383.32)(704.5527, 1124.57) FindByMolecularFeature C43 H74 O7 2 LMST01020036 Embigenin 2''-(2'''-acetylrhamnoside) Embigenin 2''-(2'''-acetylrhamnoside) [ C31 H36 O15, overall=58.67, db=58.67, Lipid ID=LMPK12111025, METLIN ID=49452 ] Embigenin 2''-(2'''-acetylrhamnoside) - 694.213 1.8375001 58.67 (693.205, 2268.9)(694.2069, 1240.74) FindByMolecularFeature C31 H36 O15 2 LMPK12111025 Enalkiren Enalkiren [ C35 H56 N6 O6, overall=68.89, db=68.89, CAS ID=113082-98-7, KEGG ID=C07466, METLIN ID=66653 ] 113082-98-7 Enalkiren - 716.4466 1.6745 68.89 C07466 (715.4399, 2731.13)(716.4418, 1196.4) FindByMolecularFeature C35 H56 N6 O6 2 Enicoflavine Enicoflavine [ C10 H13 N O4, overall=46.03, db=46.03, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine - 211.084 1.3245001 46.03 C09946 (481.1792, 766.22)(210.0767, 4004.53)(211.0879, 1099.75) FindByMolecularFeature C10 H13 N O4 2 Ent-afzelechin-7-O-beta-D-glucopyranoside Ent-afzelechin-7-O-beta-D-glucopyranoside [ C21 H24 O10, overall=33.35, db=33.35, Lipid ID=LMPK12020033, METLIN ID=47249 ] Ent-afzelechin-7-O-beta-D-glucopyranoside - 436.1345 5.6184998 33.35 (435.1272, 4526.34)(436.132, 1138.97)(437.1253, 1847.68) FindByMolecularFeature C21 H24 O10 2 LMPK12020033 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=52.75, db=52.75, Lipid ID=LMPK12020069, METLIN ID=47285 ] Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115 - 278.0809 2.9115 52.75 (555.155, 2984.44)(556.1588, 903.36)(277.0732, 2021.9) FindByMolecularFeature C28 H28 O12 2 LMPK12020069 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=43.44, db=43.44, Lipid ID=LMPK12020069, METLIN ID=47285 ] Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998 - 556.1619 2.9169998 43.44 (555.1547, 4109.44)(556.1615, 1293.73) FindByMolecularFeature C28 H28 O12 2 LMPK12020069 Epimedoside Epimedoside [ C37 H44 O17, overall=39.96, db=39.96, Lipid ID=LMPK12112021, METLIN ID=50437 ] Epimedoside - 820.2844 5.9484997 39.96 (819.2771, 2365.89)(820.2801, 1150.78) FindByMolecularFeature C37 H44 O17 2 LMPK12112021 Epimedoside A Epimedoside A [ C32 H38 O15, overall=64.56, db=64.56, Lipid ID=LMPK12111716, METLIN ID=50132 ] Epimedoside A - 662.2229 1.9 64.56 (661.2156, 2188.5)(662.218, 903.63) FindByMolecularFeature C32 H38 O15 2 LMPK12111716 Epimedoside A -3.2555 Epimedoside A [ C32 H38 O15, overall=81.14, db=81.14, Lipid ID=LMPK12111716, METLIN ID=50132 ] Epimedoside A -3.2555 - 662.223 3.2555 81.14 (661.2157, 4382.63)(662.2185, 1687.98)(663.2199, 865.54) FindByMolecularFeature C32 H38 O15 2 LMPK12111716 Ethacrynic acid M1 Ethacrynic acid M1 [ C16 H21 N O6 S, overall=72.48, db=72.48, CAS ID=, METLIN ID=2585 ] Ethacrynic acid M1 - 355.109 0.77 72.48 (354.1017, 9434.76)(355.1058, 1939.68) FindByMolecularFeature C16 H21 N O6 S 2 Ethionamide Ethionamide [ C8 H10 N2 S, overall=87.03, db=87.03, CAS ID=536-33-4, KEGG ID=C07665, METLIN ID=2591 ] 536-33-4 Ethionamide - 166.0582 1.191 87.03 C07665 (331.1127, 6015.86)(332.1167, 1098.8)(165.0502, 178287.67)(166.0531, 18480.59)(167.0564, 2326.88) FindByMolecularFeature C8 H10 N2 S 2 Ethofumesate Ethofumesate [ C13 H18 O5 S, overall=94.57, db=94.57, CAS ID=26225-79-6, KEGG ID=C18829, METLIN ID=72594 ] 26225-79-6 Ethofumesate - 346.1084 0.8655 94.57 C18829 (345.1011, 8656.0)(346.1042, 1858.45)(347.1008, 918.67) FindByMolecularFeature C13 H18 O5 S 2 Ethyl Oxalacetate Ethyl Oxalacetate [ C8 H12 O5, overall=70.39, db=70.39, METLIN ID=6422, HMP ID=HMDB01998 ] Ethyl Oxalacetate - 188.0688 1.7375 70.39 (187.0613, 4455.72)(188.0637, 769.25) FindByMolecularFeature C8 H12 O5 2 HMDB01998 Ethyl syringate Ethyl syringate [ C11 H14 O5, overall=46.28, db=46.28, CAS ID=3943-80-4, METLIN ID=84963 ] 3943-80-4 Ethyl syringate - 226.0847 1.5055 46.28 (497.1676, 1644.69)(498.1709, 1016.77)(225.0774, 3678.13) FindByMolecularFeature C11 H14 O5 2 Euchrenone b3 Euchrenone b3 [ C27 H26 O7, overall=76.53, db=76.53, Lipid ID=LMPK12050325, METLIN ID=47832 ] Euchrenone b3 - 462.1664 3.092 76.53 (461.1589, 4098.01)(462.1631, 1078.51)(463.1648, 625.93) FindByMolecularFeature C27 H26 O7 2 LMPK12050325 Euphornin Euphornin [ C33 H44 O9, overall=77.59, db=77.59, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ] 80454-47-3 Euphornin - 584.3017 1.2665 77.59 C19991 (583.2944, 7178.33)(584.2983, 2625.42)(585.3003, 1037.35) FindByMolecularFeature C33 H44 O9 2 Euphornin -1.4065 Euphornin [ C33 H44 O9, overall=56.08, db=56.08, CAS ID=80454-47-3, KEGG ID=C19991, METLIN ID=73476 ] 80454-47-3 Euphornin -1.4065 - 584.3003 1.4065 56.08 C19991 (583.293, 2340.74)(584.2979, 1124.19) FindByMolecularFeature C33 H44 O9 2 F4-Neuroprostane (7-series) F4-Neuroprostane (7-series) [ C22 H34 O5, overall=40.58, db=40.58, KEGG ID=C13819, METLIN ID=69717 ] F4-Neuroprostane (7-series) - 378.239 1.247 40.58 C13819 (377.2317, 2541.51)(437.2514, 939.82)(423.2333, 649.02) FindByMolecularFeature C22 H34 O5 2 Faropenem Faropenem [ C12 H15 N O5 S, overall=62.35, db=62.35, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ] 122547-49-3 Faropenem - 331.0737 2.4015 62.35 C13310 (330.0671, 2487.33)(331.065, 757.82)(332.0659, 589.08) FindByMolecularFeature C12 H15 N O5 S 2 Felbamate monocarboxylate Felbamate monocarboxylate [ C10 H11 N O4, overall=59.09, db=59.09, CAS ID=139262-66-1, KEGG ID=C16591, METLIN ID=2658 ] 139262-66-1 Felbamate monocarboxylate - 255.0746 1.823 59.09 C16591 (254.0673, 2810.76)(255.0696, 930.17) FindByMolecularFeature C10 H11 N O4 2 Ferimzone Ferimzone [ C15 H18 N4, overall=72.53, db=72.53, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ] 89269-64-7 Ferimzone - 300.1582 2.3865 72.53 C18579 (299.1505, 3899.01)(300.1556, 992.88) FindByMolecularFeature C15 H18 N4 2 Filicin Filicin [ C36 H44 O12, overall=40.43, db=40.43, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ] 4482-83-1 Filicin - 728.3087 3.0955 40.43 C10693 (727.3014, 2076.04)(728.3046, 803.01)(729.3119, 983.03) FindByMolecularFeature C36 H44 O12 2 FK463 FK463 [ C56 H71 N9 O23 S, overall=38.73, db=38.73, CAS ID=208538-73-2, KEGG ID=C15819, METLIN ID=71102 ] 208538-73-2 FK463 - 1315.4365 5.691 38.73 C15819 (1314.4292, 1835.05)(1315.4343, 736.71) FindByMolecularFeature C56 H71 N9 O23 S 2 flumethasone pivalate -2.0745 flumethasone pivalate [ C27 H36 F2 O6, overall=77.85, db=77.85, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate -2.0745 - 494.2502 2.0745 77.85 (529.2188, 6414.01)(530.2233, 1886.39)(531.219, 2209.36)(532.222, 606.25)(493.244, 11517.42)(494.2473, 3927.98)(495.2517, 880.38) FindByMolecularFeature C27 H36 F2 O6 2 Fluorofelbamate Fluorofelbamate [ C11 H13 F N2 O4, overall=9.51, db=9.51, CAS ID=726-99-8, KEGG ID=C15341, METLIN ID=70814 ] 726-99-8 Fluorofelbamate - 256.0827 2.8404999 9.51 C15341 (291.0547, 1822.6)(255.0743, 2748.86) FindByMolecularFeature C11 H13 F N2 O4 2 Fluphenazine (further oxidation of piperazine ring) Fluphenazine (further oxidation of piperazine ring) [ C22 H26 F3 N3 O2 S, overall=52.77, db=52.77, CAS ID=, METLIN ID=2780 ] Fluphenazine (further oxidation of piperazine ring) - 499.1782 2.9295 52.77 (498.17, 2762.61)(499.1684, 1165.59) FindByMolecularFeature C22 H26 F3 N3 O2 S 2 Fluticasone 17-carboxylic acid Fluticasone 17-carboxylic acid [ C21 H26 F2 O5, overall=45.39, db=45.39, CAS ID=28416-82-2, METLIN ID=85035 ] 28416-82-2 Fluticasone 17-carboxylic acid - 396.1781 3.899 45.39 (395.1708, 2548.35)(396.1689, 1024.19)(397.1579, 886.97) FindByMolecularFeature C21 H26 F2 O5 2 Flutolanil Flutolanil [ C17 H16 F3 N O2, overall=49.21, db=49.21, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ] 66332-96-5 Flutolanil - 369.117 2.8600001 49.21 C18502 (368.1089, 4198.12)(369.1254, 1608.31) FindByMolecularFeature C17 H16 F3 N O2 2 Formimino-L-glutamic acid -2.1475 Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=98.97, db=98.97, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ] 816-90-0 Formimino-L-glutamic acid -2.1475 - 174.0643 2.1475 98.97 C00439 (347.1249, 638.45)(173.057, 47881.73)(174.0599, 3704.62)(175.0618, 1145.87) FindByMolecularFeature C6 H10 N2 O4 2 Formimino-L-glutamic acid -2.313 Formimino-L-glutamic acid [ C6 H10 N2 O4, overall=95.42, db=95.42, CAS ID=816-90-0, KEGG ID=C00439, METLIN ID=335 ] 816-90-0 Formimino-L-glutamic acid -2.313 - 174.0644 2.313 95.42 C00439 (173.0571, 31968.63)(174.06, 2594.53)(175.0617, 1389.64) FindByMolecularFeature C6 H10 N2 O4 2 Furafylline -6.058 Furafylline [ C12 H12 N4 O3, overall=86.72, db=86.72, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline -6.058 - 306.095 6.058 86.72 (305.0877, 24014.43)(306.0918, 3590.06)(307.0997, 1124.15) FindByMolecularFeature C12 H12 N4 O3 2 Furamizole Furamizole [ C12 H8 N4 O5, overall=56.90, db=56.90, CAS ID=17505-25-8, KEGG ID=C14304, METLIN ID=69954 ] 17505-25-8 Furamizole - 334.0567 2.2684999 56.9 C14304 (333.0498, 3197.48)(334.0541, 656.5)(335.0463, 701.73) FindByMolecularFeature C12 H8 N4 O5 2 Furfural diethyl acetal Furfural diethyl acetal [ C9 H14 O3, overall=84.52, db=84.52, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal - 216.0997 1.522 84.52 C14280 (215.0925, 10254.89)(216.0962, 1420.7) FindByMolecularFeature C9 H14 O3 2 Furfural diethyl acetal -1.7055 Furfural diethyl acetal [ C9 H14 O3, overall=86.26, db=86.26, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal -1.7055 - 216.1001 1.7055 86.26 C14280 (215.0926, 14522.89)(216.0959, 1823.29) FindByMolecularFeature C9 H14 O3 2 Furfural diethyl acetal -2.4085002 Furfural diethyl acetal [ C9 H14 O3, overall=85.81, db=85.81, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal -2.4085002 - 216.0997 2.4085002 85.81 C14280 (215.0925, 15570.65)(216.0962, 2009.87) FindByMolecularFeature C9 H14 O3 2 Furocaespitane Furocaespitane [ C12 H16 Br Cl O, overall=49.01, db=49.01, CAS ID=51847-78-0, KEGG ID=C17113, METLIN ID=71572 ] 51847-78-0 Furocaespitane - 350.0305 0.9095 49.01 C17113 (349.0238, 2757.92)(350.0166, 1173.91) FindByMolecularFeature C12 H16 Br Cl O 2 Fusicoccin H Fusicoccin H [ C26 H42 O8, overall=58.87, db=58.87, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ] 50906-51-9 Fusicoccin H - 482.287 2.3055 58.87 C09093 (517.2568, 22624.17)(518.2603, 6440.14)(481.2799, 22516.47)(482.2836, 6675.24)(483.2869, 1606.67) FindByMolecularFeature C26 H42 O8 2 Futalosine Futalosine [ C19 H18 N4 O7, overall=56.89, db=56.89, CAS ID=, KEGG ID=C16999, METLIN ID=63994 ] Futalosine - 414.1174 1.537 56.89 C16999 (413.1095, 2836.01)(414.1142, 1596.91)(459.1108, 879.11) FindByMolecularFeature C19 H18 N4 O7 2 Galactinol dihydrate -5.777 Galactinol dihydrate [ C12 H22 O11, overall=71.79, db=71.79, METLIN ID=62462, HMP ID=HMDB11739 ] Galactinol dihydrate -5.777 - 342.116 5.777 71.79 (341.1084, 6105.61)(342.1131, 1271.75) FindByMolecularFeature C12 H22 O11 2 HMDB11739 Galactitol 1-phosphate Galactitol 1-phosphate [ C6 H15 O9 P, overall=46.31, db=46.31, CAS ID=15664-55-8, KEGG ID=C06311, METLIN ID=63172 ] 15664-55-8 Galactitol 1-phosphate - 308.051 2.148 46.31 C06311 (307.042, 3193.01)(308.0444, 1130.82) FindByMolecularFeature C6 H15 O9 P 2 geodisterol-O-sulfite geodisterol-O-sulfite [ C28 H42 O6 S, overall=57.21, db=57.21, Lipid ID=LMST01040193, METLIN ID=84129 ] geodisterol-O-sulfite - 566.291 1.048 57.21 (565.2838, 2014.67)(566.2852, 958.92)(567.2945, 941.4) FindByMolecularFeature C28 H42 O6 S 2 LMST01040193 Ginkgolide C Ginkgolide C [ C20 H24 O11, overall=57.78, db=57.78, KEGG ID=C07603, METLIN ID=41246 ] Ginkgolide C - 440.1315 0.967 57.78 C07603 (439.1252, 2098.82)(440.1272, 1225.07) FindByMolecularFeature C20 H24 O11 2 Gln Thr Glu Gln Thr Glu [ C14 H24 N4 O8, overall=46.19, db=46.19, METLIN ID=18801 ] Gln Thr Glu - 211.0837 1.1675 46.19 (421.1569, 1403.11)(210.0767, 1033.39) FindByMolecularFeature C14 H24 N4 O8 2 Gln Trp Lys Gln Trp Lys [ C22 H32 N6 O5, overall=72.37, db=72.37, METLIN ID=22689 ] Gln Trp Lys - 520.2624 2.321 72.37 (519.2552, 8025.03)(520.2584, 2191.51) FindByMolecularFeature C22 H32 N6 O5 2 Glu Gln Ile Glu Gln Ile [ C16 H28 N4 O7, overall=71.24, db=71.24, METLIN ID=21718 ] Glu Gln Ile - 434.1993 5.711 71.24 (433.1921, 8435.19)(434.1975, 1974.76) FindByMolecularFeature C16 H28 N4 O7 2 Glu Glu Arg Glu Glu Arg [ C16 H28 N6 O8, overall=69.34, db=69.34, METLIN ID=16976 ] Glu Glu Arg - 492.2178 1.266 69.34 (491.2106, 2327.89)(492.2146, 733.51) FindByMolecularFeature C16 H28 N6 O8 2 Glu Leu Trp Glu Leu Trp [ C22 H30 N4 O6, overall=63.55, db=63.55, METLIN ID=22870 ] Glu Leu Trp - 446.2193 1.1800001 63.55 (445.2116, 3763.44)(446.2143, 1240.19) FindByMolecularFeature C22 H30 N4 O6 2 Glu Trp Trp Glu Trp Trp [ C27 H29 N5 O6, overall=71.08, db=71.08, METLIN ID=22532 ] Glu Trp Trp - 519.2106 1.1745 71.08 (518.2034, 3614.66)(519.2062, 1352.16) FindByMolecularFeature C27 H29 N5 O6 2 Glucocheirolin Glucocheirolin [ C11 H21 N O11 S3, overall=75.07, db=75.07, CAS ID=15592-36-6, KEGG ID=C08405, METLIN ID=66948 ] 15592-36-6 Glucocheirolin - 439.0282 2.1205 75.07 C08405 (473.9974, 3145.02)(475.0003, 932.25)(475.9946, 2707.64)(476.9972, 757.27)(477.9934, 935.59)(438.0208, 1840.96)(484.0267, 1546.13) FindByMolecularFeature C11 H21 N O11 S3 2 Glucohirsutin Glucohirsutin [ C16 H31 N O10 S3, overall=61.77, db=61.77, KEGG ID=C17271, METLIN ID=71617 ] Glucohirsutin - 493.1134 1.34 61.77 C17271 (492.1095, 969.5)(552.1271, 6273.2)(553.1322, 2044.03)(554.1235, 6239.77)(555.1297, 1951.98)(556.121, 2013.72) FindByMolecularFeature C16 H31 N O10 S3 2 Glycyl-L-leucine -6.7135 Glycyl-L-leucine [ C8 H16 N2 O3, overall=76.88, db=76.88, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine -6.7135 - 188.116 6.7135 76.88 C02155 (187.1088, 7073.72)(188.1112, 1127.25) FindByMolecularFeature C8 H16 N2 O3 2 HMDB00759 Goitrin Goitrin [ C5 H7 N O S, overall=46.00, db=46.00, CAS ID=500-12-9, KEGG ID=C16817, METLIN ID=71365 ] 500-12-9 Goitrin - 106.0258 2.2055001 46 C16817 (271.0626, 1247.13)(257.0429, 1981.85)(105.0171, 1078.76)(151.0249, 802.67) FindByMolecularFeature C5 H7 N O S 2 Grepafloxacin glucuronide -3.035 Grepafloxacin glucuronide [ C25 H30 F N3 O9, overall=51.64, db=51.64, KEGG ID=C11597, METLIN ID=69120 ] Grepafloxacin glucuronide -3.035 - 535.1996 3.035 51.64 C11597 (534.1926, 2153.73)(535.1947, 1124.14)(580.1975, 2303.69)(581.2007, 1033.24) FindByMolecularFeature C25 H30 F N3 O9 2 GYKI 52895 GYKI 52895 [ C17 H17 N3 O2, overall=66.85, db=66.85, CAS ID=869360-93-0, KEGG ID=C15094, METLIN ID=70587 ] 869360-93-0 GYKI 52895 - 341.1373 1.1099999 66.85 C15094 (340.1301, 3729.91)(341.1331, 1257.75) FindByMolecularFeature C17 H17 N3 O2 2 Heudelottin C Heudelottin C [ C39 H54 O11, overall=57.10, db=57.10, CAS ID=, METLIN ID=43978 ] Heudelottin C - 698.3693 1.0445 57.1 (697.3604, 3441.27)(698.3605, 2029.46) FindByMolecularFeature C39 H54 O11 2 Hexacosanedioic acid Hexacosanedioic acid [ C26 H50 O4, overall=77.19, db=77.19, Lipid ID=LMFA01170040, METLIN ID=35992 ] Hexacosanedioic acid - 426.3705 1.267 77.19 (425.3632, 3552.58)(426.3664, 1179.49) FindByMolecularFeature C26 H50 O4 2 LMFA01170040 Hippurin-1 Hippurin-1 [ C30 H48 O7, overall=55.55, db=55.55, Lipid ID=LMST01090003, METLIN ID=84246 ] Hippurin-1 - 520.3387 1.3355 55.55 (519.331, 1261.67)(520.3294, 626.98)(521.3433, 1886.29) FindByMolecularFeature C30 H48 O7 2 LMST01090003 His Arg Arg His Arg Arg [ C18 H33 N11 O4, overall=61.55, db=61.55, METLIN ID=23520 ] His Arg Arg - 513.2758 3.639 61.55 (512.2685, 2059.31)(513.2706, 767.75)(514.281, 1083.27) FindByMolecularFeature C18 H33 N11 O4 2 Homaline Homaline [ C30 H42 N4 O2, overall=53.74, db=53.74, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ] 20410-93-9 Homaline - 550.3552 1.3615 53.74 C10599 (549.3479, 1353.84)(550.3446, 669.95) FindByMolecularFeature C30 H42 N4 O2 2 Homaline -5.9490004 Homaline [ C30 H42 N4 O2, overall=67.85, db=67.85, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ] 20410-93-9 Homaline -5.9490004 - 550.3514 5.9490004 67.85 C10599 (549.3441, 2275.29)(550.3466, 1028.04) FindByMolecularFeature C30 H42 N4 O2 2 Homatropine -1.339 Homatropine [ C16 H21 N O3, overall=64.41, db=64.41, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine -1.339 - 275.152 1.339 64.41 C07814 (274.1447, 3277.27)(275.147, 1021.12) FindByMolecularFeature C16 H21 N O3 2 Hyaluronic acid Hyaluronic acid [ C16 H27 N O12, overall=73.69, db=73.69, CAS ID=9004-61-9, KEGG ID=C00518, METLIN ID=58088, HMP ID=HMDB02061 ] 9004-61-9 Hyaluronic acid - 485.1741 5.4225 73.69 C00518 (484.1668, 5856.16)(485.171, 1553.89) FindByMolecularFeature C16 H27 N O12 2 HMDB02061 Hydrocortisone butyrate propionate -1.259 Hydrocortisone butyrate propionate [ C28 H40 O7, overall=70.60, db=70.60, Lipid ID=LMST02030128, KEGG ID=C13358, METLIN ID=41881 ] Hydrocortisone butyrate propionate -1.259 - 488.2755 1.259 70.6 C13358 (487.2683, 4729.27)(488.2716, 1578.61) FindByMolecularFeature C28 H40 O7 2 LMST02030128 Hydroxyibuprofen -1.5834999 Hydroxyibuprofen [ C13 H18 O3, overall=36.22, db=36.22, CAS ID=51146-55-5, METLIN ID=691 ] 51146-55-5 Hydroxyibuprofen -1.5834999 - 268.1305 1.5834999 36.22 (535.2554, 1187.01)(267.1221, 1279.69) FindByMolecularFeature C13 H18 O3 2 Hypercalin B Hypercalin B [ C33 H42 O5, overall=58.11, db=58.11, CAS ID=125583-45-1, KEGG ID=C09941, METLIN ID=68028 ] 125583-45-1 Hypercalin B - 564.3053 1.247 58.11 C09941 (563.2989, 2968.56)(564.3013, 1218.83) FindByMolecularFeature C33 H42 O5 2 Hypotaurocyamine Hypotaurocyamine [ C3 H9 N3 O2 S, overall=68.26, db=68.26, KEGG ID=C02419, METLIN ID=65766 ] Hypotaurocyamine - 197.047 1.2114999 68.26 C02419 (196.0398, 12913.36)(197.0419, 2854.27)(198.0338, 1242.82) FindByMolecularFeature C3 H9 N3 O2 S 2 Ile Val Trp Ile Val Trp [ C22 H32 N4 O4, overall=81.02, db=81.02, METLIN ID=21111 ] Ile Val Trp - 462.2474 6.5985003 81.02 (461.2401, 3478.28)(462.2438, 954.96) FindByMolecularFeature C22 H32 N4 O4 2 Ile-HoPhe-OH Ile-HoPhe-OH [ C21 H24 N2 O6, overall=65.19, db=65.19, METLIN ID=65359 ] Ile-HoPhe-OH - 400.162 2.426 65.19 (399.1547, 2206.72)(400.1611, 710.36) FindByMolecularFeature C21 H24 N2 O6 2 Ile-lle-OH Ile-lle-OH [ C17 H24 N2 O6, overall=75.91, db=75.91, METLIN ID=65259 ] Ile-lle-OH - 352.1637 2.217 75.91 (351.1564, 4323.36)(352.1586, 1119.07) FindByMolecularFeature C17 H24 N2 O6 2 Indole-3-carboxaldehyde -4.4820004 Indole-3-carboxaldehyde [ C9 H7 N O, overall=55.60, db=55.60, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde -4.4820004 - 145.0527 4.4820004 55.6 C08493 (144.0454, 3398.39)(145.0473, 1166.62) FindByMolecularFeature C9 H7 N O 2 Ingenol 3,20-dibenzoate -3.257 Ingenol 3,20-dibenzoate [ C34 H36 O7, overall=49.65, db=49.65, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ] 59086-90-7 Ingenol 3,20-dibenzoate -3.257 - 602.256 3.257 49.65 C09113 (601.2487, 3723.26)(602.251, 1443.64) FindByMolecularFeature C34 H36 O7 2 Iprobenfos Iprobenfos [ C13 H21 O3 P S, overall=62.03, db=62.03, CAS ID=26087-47-8, KEGG ID=C15230, METLIN ID=70711 ] 26087-47-8 Iprobenfos - 288.0954 4.445 62.03 C15230 (323.0642, 783.38)(287.0889, 2852.6)(288.0904, 650.96) FindByMolecularFeature C13 H21 O3 P S 2 Isodalbergin Isodalbergin [ C16 H12 O4, overall=64.89, db=64.89, Lipid ID=LMPK12100007, METLIN ID=48369 ] Isodalbergin - 268.0741 1.1600001 64.89 (267.0668, 4750.52)(268.069, 1424.32) FindByMolecularFeature C16 H12 O4 2 LMPK12100007 Isodalbergin -1.199 Isodalbergin [ C16 H12 O4, overall=51.05, db=51.05, Lipid ID=LMPK12100007, METLIN ID=48369 ] Isodalbergin -1.199 - 268.0739 1.199 51.05 (267.0666, 3713.48)(268.0725, 1398.47) FindByMolecularFeature C16 H12 O4 2 LMPK12100007 Isoguanosine -2.4029999 Isoguanosine [ C10 H13 N5 O5, overall=53.72, db=53.72, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ] 1818-71-9 Isoguanosine -2.4029999 - 329.0979 2.4029999 53.72 C08432 (328.0906, 3457.21)(329.0905, 1375.95) FindByMolecularFeature C10 H13 N5 O5 2 Isorhamnetin 3-gentiotrioside Isorhamnetin 3-gentiotrioside [ C34 H42 O22, overall=55.63, db=55.63, Lipid ID=LMPK12112346, METLIN ID=50762 ] Isorhamnetin 3-gentiotrioside - 802.2134 7.172 55.63 (801.2061, 2894.33)(802.2084, 986.7) FindByMolecularFeature C34 H42 O22 2 LMPK12112346 JP104 JP104 [ C25 H30 N2 O3, overall=65.68, db=65.68, METLIN ID=45145 ] JP104 - 466.2461 1.5285001 65.68 (465.2389, 4959.54)(466.2414, 1641.96)(467.2429, 1974.31) FindByMolecularFeature C25 H30 N2 O3 2 JWH 018 6-methoxyindole analog JWH 018 6-methoxyindole analog [ C25 H25 N O2, overall=35.71, db=35.71, METLIN ID=64783 ] JWH 018 6-methoxyindole analog - 431.2113 1.378 35.71 (430.204, 2513.68)(431.1979, 1054.64)(432.1997, 887.1) FindByMolecularFeature C25 H25 N O2 2 Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside) Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside) [ C32 H28 O14, overall=55.57, db=55.57, Lipid ID=LMPK12111945, METLIN ID=50361 ] Kaempferol 3-(2''-(E)-p-coumaroyl-6''-acetylglucoside) - 348.0836 1.3180001 55.57 (695.1597, 1098.2)(696.1657, 644.16)(347.0766, 896.11) FindByMolecularFeature C32 H28 O14 2 LMPK12111945 Kalbreclasine Kalbreclasine [ C20 H23 N O12, overall=54.36, db=54.36, CAS ID=98900-01-7, KEGG ID=C08529, METLIN ID=67046 ] 98900-01-7 Kalbreclasine - 515.1249 1.4684999 54.36 C08529 (514.1184, 3117.82)(515.1213, 1271.58) FindByMolecularFeature C20 H23 N O12 2 Kanokoside C Kanokoside C [ C27 H42 O17, overall=63.99, db=63.99, KEGG ID=C17430, METLIN ID=71686 ] Kanokoside C - 638.2429 1.1025 63.99 C17430 (637.2356, 4121.33)(638.2401, 1591.27)(639.2332, 1253.84) FindByMolecularFeature C27 H42 O17 2 Kanokoside C -1.0735 Kanokoside C [ C27 H42 O17, overall=48.61, db=48.61, KEGG ID=C17430, METLIN ID=71686 ] Kanokoside C -1.0735 - 698.265 1.0735 48.61 C17430 (697.2577, 6361.57)(698.2654, 2610.8) FindByMolecularFeature C27 H42 O17 2 Khellin Khellin [ C14 H12 O5, overall=75.87, db=75.87, Lipid ID=LMPK13110001, CAS ID=82-02-0, KEGG ID=C09010, METLIN ID=41035 ] 82-02-0 Khellin - 260.069 1.48 75.87 C09010 (259.0617, 9100.75)(260.0639, 1948.88) FindByMolecularFeature C14 H12 O5 2 LMPK13110001 Kurilensoside J Kurilensoside J [ C37 H64 O14, overall=72.68, db=72.68, Lipid ID=LMST05050020, METLIN ID=84940 ] Kurilensoside J - 792.4475 1.9005 72.68 (791.4403, 6258.54)(792.4437, 2675.44)(793.4443, 1381.05) FindByMolecularFeature C37 H64 O14 2 LMST05050020 Kurilensoside J -1.8994999 Kurilensoside J [ C37 H64 O14, overall=51.01, db=51.01, Lipid ID=LMST05050020, METLIN ID=84940 ] Kurilensoside J -1.8994999 - 778.431 1.8994999 51.01 (777.4252, 1916.21)(778.4276, 1087.68) FindByMolecularFeature C37 H64 O14 2 LMST05050020 Kurilensoside J -3.255 Kurilensoside J [ C37 H64 O14, overall=51.83, db=51.83, Lipid ID=LMST05050020, METLIN ID=84940 ] Kurilensoside J -3.255 - 778.4319 3.255 51.83 (777.4247, 2159.57)(778.4295, 1336.39) FindByMolecularFeature C37 H64 O14 2 LMST05050020 Kurilensoside J -3.256 Kurilensoside J [ C37 H64 O14, overall=83.05, db=83.05, Lipid ID=LMST05050020, METLIN ID=84940 ] Kurilensoside J -3.256 - 792.4478 3.256 83.05 (791.4405, 6860.83)(792.4436, 3338.91)(793.4461, 1174.09) FindByMolecularFeature C37 H64 O14 2 LMST05050020 Lactone of PGF-MUM Lactone of PGF-MUM [ C16 H24 O5, overall=81.03, db=81.03, CAS ID=, METLIN ID=2295 ] Lactone of PGF-MUM - 296.1621 1.382 81.03 (295.155, 3621.15)(296.1576, 778.37) FindByMolecularFeature C16 H24 O5 2 Lanceotoxin A Lanceotoxin A [ C32 H44 O12, overall=64.54, db=64.54, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A - 620.2865 2.1505 64.54 C08872 (655.2586, 1506.39)(619.2766, 2436.28)(620.2798, 1277.78)(621.2867, 1109.57) FindByMolecularFeature C32 H44 O12 2 Lanceotoxin B Lanceotoxin B [ C32 H44 O11, overall=56.70, db=56.70, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B - 604.289 1.425 56.7 C08873 (639.259, 2253.32)(640.2585, 1101.88)(641.261, 1268.44)(603.2814, 5187.77)(604.2857, 1765.36)(605.2967, 1516.68) FindByMolecularFeature C32 H44 O11 2 Lanceotoxin B -2.429 Lanceotoxin B [ C32 H44 O11, overall=43.00, db=43.00, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B -2.429 - 604.2891 2.429 43 C08873 (639.2579, 1059.44)(603.282, 1904.95)(604.2851, 1270.53)(605.2979, 1885.93)(606.2966, 296.76)(607.2887, 499.4) FindByMolecularFeature C32 H44 O11 2 Lanceotoxin B -2.6065001 Lanceotoxin B [ C32 H44 O11, overall=57.70, db=57.70, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B -2.6065001 - 650.297 2.6065001 57.7 C08873 (649.29, 4382.72)(650.293, 1569.01) FindByMolecularFeature C32 H44 O11 2 Landomycin D Landomycin D [ C31 H34 O12, overall=53.94, db=53.94, KEGG ID=C18684, METLIN ID=72464 ] Landomycin D - 598.2075 1.8985 53.94 C18684 (597.2002, 3006.88)(598.1991, 1502.5) FindByMolecularFeature C31 H34 O12 2 Lathyrine Lathyrine [ C7 H10 N4 O2, overall=65.03, db=65.03, CAS ID=13089-99-1, KEGG ID=C08290, METLIN ID=66888 ] 13089-99-1 Lathyrine - 182.0792 3.3385 65.03 C08290 (217.0494, 1529.79)(181.0719, 5026.62)(182.0777, 798.68) FindByMolecularFeature C7 H10 N4 O2 2 Lathyrine -5.696 Lathyrine [ C7 H10 N4 O2, overall=46.18, db=46.18, CAS ID=13089-99-1, KEGG ID=C08290, METLIN ID=66888 ] 13089-99-1 Lathyrine -5.696 - 182.0798 5.696 46.18 C08290 (181.0719, 1622.79)(241.0937, 1871.93) FindByMolecularFeature C7 H10 N4 O2 2 Leu Ala Leu Ala [ C9 H18 N2 O3, overall=81.95, db=81.95, CAS ID=, METLIN ID=44685 ] Leu Ala - 202.1319 6.479 81.95 (201.1246, 9973.48)(202.128, 1488.2) FindByMolecularFeature C9 H18 N2 O3 2 Leukotriene E4 methyl ester Leukotriene E4 methyl ester [ C24 H39 N O5 S, overall=53.21, db=53.21, METLIN ID=45050 ] Leukotriene E4 methyl ester - 453.2556 1.3355 53.21 (452.2459, 1864.28)(453.2523, 893.39)(512.272, 1508.9) FindByMolecularFeature C24 H39 N O5 S 2 LFM-A13 LFM-A13 [ C11 H8 Br2 N2 O2, overall=47.49, db=47.49, CAS ID=244240-24-2, METLIN ID=64697 ] 244240-24-2 LFM-A13 - 357.8988 7.21 47.49 (356.8916, 2580.9)(357.8933, 1017.83)(358.8884, 918.41) FindByMolecularFeature C11 H8 Br2 N2 O2 2 L-Homoserine lactone -5.675 L-Homoserine lactone [ C4 H7 N O2, overall=73.43, db=73.43, KEGG ID=C19777, METLIN ID=73351 ] L-Homoserine lactone -5.675 - 101.0478 5.675 73.43 C19777 (100.0405, 8641.73)(101.0455, 821.72) FindByMolecularFeature C4 H7 N O2 2 Lipoxin E4 Lipoxin E4 [ C23 H37 N O6 S, overall=91.71, db=91.71, Lipid ID=LMFA03040006, METLIN ID=45972 ] Lipoxin E4 - 501.24 1.0435 91.71 (500.2327, 11853.13)(501.2365, 4075.05)(502.2343, 1258.79) FindByMolecularFeature C23 H37 N O6 S 2 LMFA03040006 Lisuride -0.8995 Lisuride [ C20 H26 N4 O, overall=77.29, db=77.29, CAS ID=18016-80-3, METLIN ID=1010 ] 18016-80-3 Lisuride -0.8995 - 398.2334 0.8995 77.29 (397.2261, 5325.62)(398.2286, 1342.93) FindByMolecularFeature C20 H26 N4 O 2 lithocholic acid sulfate -1.1495 lithocholic acid sulfate [ C24 H40 O6 S, overall=59.45, db=59.45, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate -1.1495 - 516.2756 1.1495 59.45 (515.2681, 2588.77)(516.2703, 1150.35) FindByMolecularFeature C24 H40 O6 S 2 HMDB00907 LMST05020015 L-Olivosyl-oleandolide L-Olivosyl-oleandolide [ C26 H44 O10, overall=43.61, db=43.61, Lipid ID=LMPK04000032, KEGG ID=C11991, METLIN ID=40996 ] L-Olivosyl-oleandolide - 516.2944 2.3985 43.61 C11991 (551.2643, 1480.91)(515.2871, 1318.47) FindByMolecularFeature C26 H44 O10 2 LMPK04000032 Lophotoxin Lophotoxin [ C22 H24 O8, overall=50.91, db=50.91, CAS ID=78697-56-0, KEGG ID=C13680, METLIN ID=69633 ] 78697-56-0 Lophotoxin - 416.1487 1.1255 50.91 C13680 (415.1414, 2286.38)(416.1457, 1201.78) FindByMolecularFeature C22 H24 O8 2 L-threo-3-Methylmalate L-threo-3-Methylmalate [ C5 H8 O5, overall=38.47, db=38.47, CAS ID=, KEGG ID=C06029, METLIN ID=63276 ] L-threo-3-Methylmalate - 148.0396 1.6010001 38.47 C06029 (183.0096, 957.53)(147.0323, 5192.26)(148.037, 796.97) FindByMolecularFeature C5 H8 O5 2 Lunarine Lunarine [ C25 H31 N3 O4, overall=64.11, db=64.11, CAS ID=24185-51-1, METLIN ID=43760 ] 24185-51-1 Lunarine - 483.2356 1.804 64.11 (482.2293, 1841.32)(483.2315, 793.41) FindByMolecularFeature C25 H31 N3 O4 2 L-Urobilinogen -2.1114998 L-Urobilinogen [ C33 H48 N4 O6, overall=74.81, db=74.81, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen -2.1114998 - 596.356 2.1114998 74.81 C05789 (631.3257, 4017.64)(632.3294, 1826.2)(633.3234, 1927.86)(595.3473, 974.55) FindByMolecularFeature C33 H48 N4 O6 2 Lusitanicoside Lusitanicoside [ C21 H30 O10, overall=64.96, db=64.96, CAS ID=499-35-4, KEGG ID=C10474, METLIN ID=68347 ] 499-35-4 Lusitanicoside - 488.1875 3.0895 64.96 C10474 (487.1798, 2250.31)(488.1832, 653.08) FindByMolecularFeature C21 H30 O10 2 Mallotophenone Mallotophenone [ C21 H24 O8, overall=65.16, db=65.16, CAS ID=98569-63-2, KEGG ID=C10708, METLIN ID=68514 ] 98569-63-2 Mallotophenone - 404.1477 1.3234999 65.16 C10708 (403.1394, 2077.46)(404.1426, 759.02) FindByMolecularFeature C21 H24 O8 2 Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside) Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside) [ C38 H41 O19, overall=49.99, db=49.99, Lipid ID=LMPK12010408, METLIN ID=47175 ] Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside) - 766.2574 6.061 49.99 (801.226, 2450.07)(802.2336, 977.6)(765.2514, 1934.2) FindByMolecularFeature C38 H41 O19 2 LMPK12010408 MC-5127 MC-5127 [ C15 H11 Cl2 N O5, overall=54.86, db=54.86, KEGG ID=C11068, METLIN ID=68811 ] MC-5127 - 355.0025 2.8249998 54.86 C11068 (353.9953, 2716.74)(354.999, 729.72) FindByMolecularFeature C15 H11 Cl2 N O5 2 Melampodin A Melampodin A [ C21 H24 O9, overall=63.85, db=63.85, CAS ID=35852-26-7, KEGG ID=C09500, METLIN ID=67753 ] 35852-26-7 Melampodin A - 420.1416 1.3859999 63.85 C09500 (455.1121, 702.5)(419.1342, 3222.24)(420.1378, 876.7)(421.1457, 892.82) FindByMolecularFeature C21 H24 O9 2 Melezitose Melezitose [ C18 H32 O16, overall=47.61, db=47.61, CAS ID=597-12-6, KEGG ID=C08243, METLIN ID=43984 ] 597-12-6 Melezitose - 504.1685 6.174 47.61 C08243 (539.1385, 1784.72)(503.1611, 1406.61)(549.1669, 1756.21) FindByMolecularFeature C18 H32 O16 2 Mephenesin -1.5735 Mephenesin [ C10 H14 O3, overall=81.83, db=81.83, CAS ID=59-47-2, METLIN ID=43479 ] 59-47-2 Mephenesin -1.5735 - 182.0947 1.5735 81.83 (363.182, 686.95)(181.0869, 1637.29)(241.1085, 22073.1)(242.1111, 3715.63) FindByMolecularFeature C10 H14 O3 2 Met Trp Met Trp [ C16 H21 N3 O3 S, overall=72.59, db=72.59, METLIN ID=23710 ] Met Trp - 395.1517 1.379 72.59 (394.1445, 6681.22)(395.1477, 2563.72)(396.1454, 1668.31) FindByMolecularFeature C16 H21 N3 O3 S 2 Met-Asn-OH Met-Asn-OH [ C14 H17 N3 O7 S, overall=57.85, db=57.85, METLIN ID=65313 ] Met-Asn-OH - 371.0794 1.4085 57.85 (370.0721, 4402.03)(371.0761, 1406.52) FindByMolecularFeature C14 H17 N3 O7 S 2 Methazole Methazole [ C9 H6 Cl2 N2 O3, overall=48.00, db=48.00, CAS ID=20354-26-1, KEGG ID=C19123, METLIN ID=72865 ] 20354-26-1 Methazole - 319.9986 0.913 48 C19123 (318.9913, 4573.14)(319.9937, 1178.1) FindByMolecularFeature C9 H6 Cl2 N2 O3 2 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate [ C22 H36 O6, overall=70.70, db=70.70, METLIN ID=35382 ] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate - 396.2514 1.3875 70.7 (395.244, 2064.71)(396.2442, 601.26)(455.2646, 857.1) FindByMolecularFeature C22 H36 O6 2 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate [ C22 H36 O6, overall=69.39, db=69.39, Lipid ID=LMFA01040054, METLIN ID=74479 ] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996 - 396.2537 0.84099996 69.39 (395.2464, 3692.9)(396.2498, 872.57) FindByMolecularFeature C22 H36 O6 2 LMFA01040054 Methyl Gamboginate Methyl Gamboginate [ C39 H47 Cl O7, overall=34.26, db=34.26, CAS ID=, METLIN ID=44534 ] Methyl Gamboginate - 662.2959 2.4685001 34.26 (697.2642, 879.74)(661.2886, 2127.79)(662.2928, 944.61) FindByMolecularFeature C39 H47 Cl O7 2 Metyrapol Metyrapol [ C14 H16 N2 O, overall=81.90, db=81.90, CAS ID=17159-42-1, METLIN ID=1258 ] 17159-42-1 Metyrapol - 228.1255 1.2 81.9 (227.1182, 6938.01)(228.1205, 1225.14) FindByMolecularFeature C14 H16 N2 O 2 MG(0:0/20:3(8Z,11Z,14Z)/0:0) MG(0:0/20:3(8Z,11Z,14Z)/0:0) [ C23 H40 O4, overall=66.36, db=66.36, METLIN ID=62331, HMP ID=HMDB11547 ] MG(0:0/20:3(8Z,11Z,14Z)/0:0) - 426.2965 1.2639999 66.36 (425.2892, 3368.4)(426.2936, 1173.02) FindByMolecularFeature C23 H40 O4 2 HMDB11547 MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27 MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27 [ C27 H34 F6 O2, overall=61.29, db=61.29, Lipid ID=LMST03020079, METLIN ID=42019 ] MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27 - 504.2484 1.4735 61.29 (503.2411, 7235.93)(504.2456, 1907.04)(505.2406, 2545.99) FindByMolecularFeature C27 H34 F6 O2 2 LMST03020079 MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- [ C27 H42 F2 O4, overall=75.48, db=75.48, Lipid ID=LMST03020146, METLIN ID=42085 ] MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy- - 468.3065 1.856 75.48 (467.2992, 2870.24)(468.3014, 934.38)(527.3202, 728.67) FindByMolecularFeature C27 H42 F2 O4 2 LMST03020146 MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 [ C29 H44 O4, overall=74.15, db=74.15, Lipid ID=LMST03020398, METLIN ID=42329 ] MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2 - 502.329 1.21 74.15 (501.3217, 6953.78)(502.324, 2479.09) FindByMolecularFeature C29 H44 O4 2 LMST03020398 MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555 MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo [ C29 H50 O5, overall=62.38, db=62.38, Lipid ID=LMST03020549, METLIN ID=42477 ] MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555 - 524.3704 1.2555 62.38 (523.3631, 3048.84)(524.3659, 1329.32)(525.3771, 1140.76) FindByMolecularFeature C29 H50 O5 2 LMST03020549 Milrinone Milrinone [ C12 H9 N3 O, overall=46.10, db=46.10, CAS ID=78415-72-2, KEGG ID=C07224, METLIN ID=1312 ] 78415-72-2 Milrinone - 204.0645 6.053 46.1 C07224 (407.1206, 1731.76)(408.1215, 784.61)(409.1318, 620.97)(467.1479, 1779.7)(203.0582, 851.8) FindByMolecularFeature C12 H9 N3 O 2 Mitragynine Mitragynine [ C23 H30 N2 O4, overall=43.20, db=43.20, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ] 4098-40-2 Mitragynine - 398.2212 1.3740001 43.2 C09226 (433.1891, 1073.28)(397.2146, 2232.71)(443.217, 815.19) FindByMolecularFeature C23 H30 N2 O4 2 Moexipril Moexipril [ C27 H34 N2 O7, overall=49.31, db=49.31, CAS ID=103775-10-6, KEGG ID=C07704, METLIN ID=66718 ] 103775-10-6 Moexipril - 544.241 3.0335002 49.31 C07704 (543.2337, 3457.22)(544.2367, 1020.07)(545.2326, 1446.41) FindByMolecularFeature C27 H34 N2 O7 2 Mollupentin Mollupentin [ C20 H18 O9, overall=80.76, db=80.76, Lipid ID=LMPK12110197, METLIN ID=48628 ] Mollupentin - 402.0968 2.6655002 80.76 (401.0903, 2521.0)(402.0911, 530.81)(403.0927, 183.52) FindByMolecularFeature C20 H18 O9 2 LMPK12110197 monodesmethyl chlorpheniramine monodesmethyl chlorpheniramine [ C15 H17 Cl N2, overall=53.40, db=53.40, CAS ID=20619-12-9, METLIN ID=1736 ] 20619-12-9 monodesmethyl chlorpheniramine - 306.1137 0.9745 53.4 (305.1062, 5217.95)(306.1118, 945.72) FindByMolecularFeature C15 H17 Cl N2 2 Monomethyl sulfate Monomethyl sulfate [ C H4 O4 S, overall=99.17, db=99.17, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ] 75-93-4 Monomethyl sulfate - 111.9832 0.953 99.17 C02704 (222.9591, 2036.26)(110.976, 659913.4)(111.9783, 12968.21)(112.9737, 30441.3) FindByMolecularFeature C H4 O4 S 2 Montanin Montanin [ C32 H48 O8, overall=70.46, db=70.46, CAS ID=66583-55-9, KEGG ID=C09135, METLIN ID=67457 ] 66583-55-9 Montanin - 560.3336 1.3610001 70.46 C09135 (559.3263, 4137.55)(560.3323, 1506.8) FindByMolecularFeature C32 H48 O8 2 Mycalamide A Mycalamide A [ C24 H41 N O10, overall=76.51, db=76.51, CAS ID=115185-92-7, KEGG ID=C17008, METLIN ID=71498 ] 115185-92-7 Mycalamide A - 549.2779 3.033 76.51 C17008 (548.2708, 5859.6)(549.2729, 1484.83) FindByMolecularFeature C24 H41 N O10 2 Myristic Acid Alkyne Myristic Acid Alkyne [ C14 H24 O2, overall=38.17, db=38.17, CAS ID=82909-47-5, METLIN ID=35248 ] 82909-47-5 Myristic Acid Alkyne - 224.1763 1.132 38.17 (259.1455, 2681.6)(223.1696, 1533.15)(283.1895, 1331.47) FindByMolecularFeature C14 H24 O2 2 N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite) N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite) [ C5 H10 Cl2 N2 O, overall=36.85, db=36.85, CAS ID=2214-72-4, METLIN ID=648 ] 2214-72-4 N,N'-bis(2-chloroethyl)- Urea (Carmustine Metabolite) - 244.0406 1.1265 36.85 (243.0334, 4334.82)(244.0355, 1180.84) FindByMolecularFeature C5 H10 Cl2 N2 O 2 N,N-Dihydroxy-L-tyrosine N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, overall=26.30, db=26.30, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ] N,N-Dihydroxy-L-tyrosine - 259.0671 1.213 26.3 C15503 (258.0599, 2595.44)(259.0603, 1085.01) FindByMolecularFeature C9 H11 N O5 2 N2-(D-1-Carboxyethyl)-L-lysine N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=78.95, db=78.95, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine - 218.1268 6.427 78.95 C04020 (217.1195, 5014.52)(218.1229, 815.26) FindByMolecularFeature C9 H18 N2 O4 2 N2,N5-Dibenzoyl-L-ornithine N2,N5-Dibenzoyl-L-ornithine [ C19 H20 N2 O4, overall=62.37, db=62.37, CAS ID=495-46-5, KEGG ID=C03712, METLIN ID=66028 ] 495-46-5 N2,N5-Dibenzoyl-L-ornithine - 340.141 2.01 62.37 C03712 (375.1102, 2300.55)(339.1335, 2775.4)(340.1349, 797.58)(399.1557, 772.4)(385.1389, 1445.22) FindByMolecularFeature C19 H20 N2 O4 2 N2-Acetyl-L-aminoadipate -6.0755 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=72.31, db=72.31, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate -6.0755 - 203.0797 6.0755 72.31 C12986 (202.0725, 7921.79)(203.0722, 1101.48)(248.0783, 1607.26) FindByMolecularFeature C8 H13 N O5 2 N-Acetyl-9-O-lactoylneuraminic acid N-Acetyl-9-O-lactoylneuraminic acid [ C14 H23 N O11, overall=71.53, db=71.53, CAS ID=92935-30-3, METLIN ID=5735, HMP ID=HMDB00768 ] 92935-30-3 N-Acetyl-9-O-lactoylneuraminic acid - 427.1321 6.0535 71.53 (426.1249, 3771.65)(427.1269, 901.71) FindByMolecularFeature C14 H23 N O11 2 HMDB00768 N-Acetyl-L-2-amino-6-oxopimelate N-Acetyl-L-2-amino-6-oxopimelate [ C9 H13 N O6, overall=47.46, db=47.46, CAS ID=, KEGG ID=C05539, METLIN ID=63452 ] N-Acetyl-L-2-amino-6-oxopimelate - 231.0748 6.059 47.46 C05539 (230.0672, 2334.01)(290.0892, 2154.24)(291.0901, 1047.05) FindByMolecularFeature C9 H13 N O6 2 N-Acetyl-leu-leu-tyr-amide N-Acetyl-leu-leu-tyr-amide [ C23 H36 N4 O5, overall=65.59, db=65.59, KEGG ID=C11297, METLIN ID=68969 ] N-Acetyl-leu-leu-tyr-amide - 508.2873 1.1135 65.59 C11297 (507.28, 7043.39)(508.2835, 1780.47)(509.2783, 749.74) FindByMolecularFeature C23 H36 N4 O5 2 N-Acetylsulfadiazine N-Acetylsulfadiazine [ C12 H12 N4 O3 S, overall=68.95, db=68.95, CAS ID=127-74-2, METLIN ID=2436 ] 127-74-2 N-Acetylsulfadiazine - 292.0614 2.8845 68.95 (291.0541, 5033.34)(292.057, 702.4) FindByMolecularFeature C12 H12 N4 O3 S 2 Nap-Nap-OH Nap-Nap-OH [ C31 H24 N2 O6, overall=74.52, db=74.52, METLIN ID=65337 ] Nap-Nap-OH - 520.1619 3.914 74.52 (519.1552, 3050.55)(520.1579, 1059.04) FindByMolecularFeature C31 H24 N2 O6 2 n-Butyl-2-cyanoacrylate n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=47.85, db=47.85, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate - 153.0788 1.447 47.85 C13415 (305.1502, 967.02)(152.0713, 2831.63)(153.0715, 720.38) FindByMolecularFeature C8 H11 N O2 2 N-Desmethyltolmetin N-Desmethyltolmetin [ C14 H13 N O3, overall=61.58, db=61.58, CAS ID=83263-12-1, METLIN ID=2872 ] 83263-12-1 N-Desmethyltolmetin - 243.0892 1.074 61.58 (242.0819, 3102.52)(243.0827, 796.05) FindByMolecularFeature C14 H13 N O3 2 N-Feruloylglycine N-Feruloylglycine [ C12 H13 N O5, overall=56.48, db=56.48, KEGG ID=C02564, METLIN ID=65789 ] N-Feruloylglycine - 251.0793 3.3485 56.48 C02564 (250.0721, 5065.36)(251.0802, 1216.37) FindByMolecularFeature C12 H13 N O5 2 Nigakilactone M Nigakilactone M [ C21 H30 O7, overall=62.46, db=62.46, KEGG ID=C17035, METLIN ID=71514 ] Nigakilactone M - 394.2022 2.9275 62.46 C17035 (393.1943, 4365.94)(394.199, 1166.37) FindByMolecularFeature C21 H30 O7 2 Nimustine Nimustine [ C9 H13 Cl N6 O2, overall=54.40, db=54.40, CAS ID=42471-28-3, METLIN ID=44117 ] 42471-28-3 Nimustine - 272.0782 5.71 54.4 (271.0709, 2706.78)(272.0753, 941.7) FindByMolecularFeature C9 H13 Cl N6 O2 2 Nitrotyrosine -0.7335 Nitrotyrosine [ C9 H10 N2 O5, overall=69.23, db=69.23, CAS ID=621-44-3, METLIN ID=6383, HMP ID=HMDB01904 ] 621-44-3 Nitrotyrosine -0.7335 - 272.0644 0.7335 69.23 (271.0571, 3761.81)(272.0607, 816.11) FindByMolecularFeature C9 H10 N2 O5 2 HMDB01904 Nitrovin Nitrovin [ C14 H12 N6 O6, overall=53.20, db=53.20, CAS ID=804-36-4, KEGG ID=C19487, METLIN ID=73181 ] 804-36-4 Nitrovin - 360.0841 2.4060001 53.2 C19487 (359.0768, 5074.76)(360.0823, 1255.23)(361.0743, 1892.19) FindByMolecularFeature C14 H12 N6 O6 2 N-Nitrosoproline -1.4154999 N-Nitrosoproline [ C5 H8 N2 O3, overall=87.53, db=87.53, CAS ID=7519-36-0, KEGG ID=C19485, METLIN ID=73179 ] 7519-36-0 N-Nitrosoproline -1.4154999 - 144.0533 1.4154999 87.53 C19485 (143.0464, 11804.99)(144.0493, 719.39) FindByMolecularFeature C5 H8 N2 O3 2 NU 7026 NU 7026 [ C23 H18 N4 O3, overall=67.85, db=67.85, CAS ID=154447-35-5, METLIN ID=45528 ] 154447-35-5 NU 7026 - 444.1451 1.3915 67.85 (443.1384, 5021.6)(444.1417, 1488.93) FindByMolecularFeature C23 H18 N4 O3 2 Nystatin A1 Nystatin A1 [ C47 H75 N O17, overall=61.19, db=61.19, Lipid ID=LMPK06000004, KEGG ID=C12155, METLIN ID=46766 ] Nystatin A1 - 985.5255 1.0085 61.19 C12155 (984.5183, 24727.22)(985.5217, 13412.29) FindByMolecularFeature C47 H75 N O17 2 LMPK06000004 o-Benzosemiquinone o-Benzosemiquinone [ C6 H5 O2, overall=67.24, db=67.24, KEGG ID=C05060, METLIN ID=66288 ] o-Benzosemiquinone - 109.0279 1.99 67.24 C05060 (108.0206, 5787.14)(109.0302, 726.46) FindByMolecularFeature C6 H5 O2 2 o-Hydroxyatorvastatin (Glucoronide_2) o-Hydroxyatorvastatin (Glucoronide_2) [ C39 H43 F N2 O12, overall=39.32, db=39.32, CAS ID=, METLIN ID=1148 ] o-Hydroxyatorvastatin (Glucoronide_2) - 750.2818 5.967 39.32 (749.2745, 2044.9)(750.2801, 877.92)(751.2926, 761.93) FindByMolecularFeature C39 H43 F N2 O12 2 Orotidine -1.119 Orotidine [ C10 H12 N2 O8, overall=46.76, db=46.76, CAS ID=314-50-1, KEGG ID=C01103, METLIN ID=5754, HMP ID=HMDB00788 ] 314-50-1 Orotidine -1.119 - 288.0598 1.119 46.76 C01103 (621.1201, 1522.71)(287.0516, 1544.49) FindByMolecularFeature C10 H12 N2 O8 2 HMDB00788 Ouabain Ouabain [ C29 H44 O12, overall=73.05, db=73.05, Lipid ID=LMST01120022, KEGG ID=C01443, METLIN ID=57791 ] Ouabain - 584.282 3.257 73.05 C01443 (583.2747, 6050.96)(584.2793, 1968.32) FindByMolecularFeature C29 H44 O12 2 LMST01120022 Paeonolide Paeonolide [ C20 H28 O12, overall=61.39, db=61.39, CAS ID=72520-92-4, KEGG ID=C10715, METLIN ID=68521 ] 72520-92-4 Paeonolide - 460.1558 0.97150004 61.39 C10715 (459.1485, 3852.26)(460.1512, 1113.39) FindByMolecularFeature C20 H28 O12 2 Pandaroside A Pandaroside A [ C41 H64 O15, overall=63.64, db=63.64, Lipid ID=LMST05050003, METLIN ID=84923 ] Pandaroside A - 796.4251 1.0044999 63.64 (795.4179, 4191.59)(796.4207, 2151.55) FindByMolecularFeature C41 H64 O15 2 LMST05050003 Pandaroside A -1.4645 Pandaroside A [ C41 H64 O15, overall=54.74, db=54.74, Lipid ID=LMST05050003, METLIN ID=84923 ] Pandaroside A -1.4645 - 842.4285 1.4645 54.74 (841.4198, 3038.95)(842.4231, 1549.56) FindByMolecularFeature C41 H64 O15 2 LMST05050003 Pantetheine Pantetheine [ C11 H22 N2 O4 S, overall=47.61, db=47.61, CAS ID=496-65-1, KEGG ID=C00831, METLIN ID=63890, HMP ID=HMDB03426 ] 496-65-1 Pantetheine - 278.1302 1.809 47.61 C00831 (313.0997, 2409.99)(277.1227, 4409.96) FindByMolecularFeature C11 H22 N2 O4 S 2 HMDB03426 Patulin Patulin [ C7 H6 O4, overall=54.94, db=54.94, CAS ID=149-29-1, KEGG ID=C16748, METLIN ID=71308 ] 149-29-1 Patulin - 154.0274 1.1470001 54.94 C16748 (353.0532, 1041.8)(153.0201, 2256.01)(154.0244, 537.81) FindByMolecularFeature C7 H6 O4 2 Pectenotoxin 1 Pectenotoxin 1 [ C47 H70 O15, overall=79.16, db=79.16, CAS ID=97564-90-4, KEGG ID=C16871, METLIN ID=71397 ] 97564-90-4 Pectenotoxin 1 - 934.49 0.923 79.16 C16871 (933.4827, 5590.88)(934.4868, 3258.19)(935.4884, 1681.52) FindByMolecularFeature C47 H70 O15 2 Penicillic acid Penicillic acid [ C8 H10 O4, overall=84.12, db=84.12, CAS ID=90-65-3, KEGG ID=C19495, METLIN ID=73187 ] 90-65-3 Penicillic acid - 216.0634 5.204 84.12 C19495 (215.0561, 13655.66)(216.0608, 1422.71) FindByMolecularFeature C8 H10 O4 2 Pentadecyl oleate Pentadecyl oleate [ C31 H60 O2, overall=74.42, db=74.42, Lipid ID=LMFA07010019, METLIN ID=75398 ] Pentadecyl oleate - 510.4645 1.0885 74.42 (509.4573, 6274.62)(510.4597, 2382.06) FindByMolecularFeature C31 H60 O2 2 LMFA07010019 Pentetic acid Pentetic acid [ C14 H23 N3 O10, overall=57.07, db=57.07, CAS ID=, METLIN ID=43302 ] Pentetic acid - 393.1371 1.393 57.07 (392.1293, 6777.69)(393.132, 2016.79) FindByMolecularFeature C14 H23 N3 O10 2 Perindoprilat lactam A -1.6065 Perindoprilat lactam A [ C17 H26 N2 O4, overall=84.67, db=84.67, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A -1.6065 - 322.1888 1.6065 84.67 (357.1582, 5856.77)(321.1815, 13182.41)(322.1854, 2467.49) FindByMolecularFeature C17 H26 N2 O4 2 Permethrin Permethrin [ C21 H20 Cl2 O3, overall=37.97, db=37.97, CAS ID=52645-53-1, KEGG ID=C19864, METLIN ID=1801 ] 52645-53-1 Permethrin - 436.0877 1.8745 37.97 C19864 (435.0804, 12698.65)(436.0838, 2510.61) FindByMolecularFeature C21 H20 Cl2 O3 2 PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) [ C46 H79 O10 P, overall=70.12, db=70.12, Lipid ID=LMGP04010800, METLIN ID=79625 ] PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)) - 822.5393 1.337 70.12 (821.5318, 1836.13)(822.5354, 1451.45)(823.5362, 598.78) FindByMolecularFeature C46 H79 O10 P 2 LMGP04010800 Phe Gln Glu Phe Gln Glu [ C19 H26 N4 O7, overall=58.23, db=58.23, METLIN ID=15922 ] Phe Gln Glu - 482.2021 1.333 58.23 (481.1949, 1455.19)(482.1965, 706.98) FindByMolecularFeature C19 H26 N4 O7 2 Phe Phe Arg Phe Phe Arg [ C24 H32 N6 O4, overall=35.03, db=35.03, METLIN ID=21824 ] Phe Phe Arg - 468.2508 0.9395 35.03 (467.2451, 2987.9)(468.2504, 952.23)(469.2274, 1962.03) FindByMolecularFeature C24 H32 N6 O4 2 Phe Phe Ile Phe Phe Ile [ C24 H31 N3 O4, overall=47.30, db=47.30, METLIN ID=22412 ] Phe Phe Ile - 471.2391 1.059 47.3 (941.4756, 7582.38)(942.4788, 3949.55)(470.2293, 16625.94) FindByMolecularFeature C24 H31 N3 O4 2 Phenyl beta-D-glucopyranoside Phenyl beta-D-glucopyranoside [ C12 H16 O6, overall=74.47, db=74.47, CAS ID=1464-44-4, KEGG ID=C11611, METLIN ID=69132 ] 1464-44-4 Phenyl beta-D-glucopyranoside - 256.0948 1.4955 74.47 C11611 (255.0875, 7159.24)(256.09, 1457.8) FindByMolecularFeature C12 H16 O6 2 Phosphoenol-4-deoxy-3-tetrulosonate Phosphoenol-4-deoxy-3-tetrulosonate [ C4 H7 O7 P, overall=49.04, db=49.04, KEGG ID=C04309, METLIN ID=66160 ] Phosphoenol-4-deoxy-3-tetrulosonate - 197.9943 1.2030001 49.04 C04309 (232.969, 1765.9)(196.987, 8341.7)(197.9917, 1584.62) FindByMolecularFeature C4 H7 O7 P 2 Phosphoribosylamine Phosphoribosylamine [ C5 H12 N O7 P, overall=46.70, db=46.70, CAS ID=14050-66-9, METLIN ID=361 ] 14050-66-9 Phosphoribosylamine - 229.0352 1.8755 46.7 (264.0048, 2481.06)(228.0279, 2040.29)(274.0338, 2588.08) FindByMolecularFeature C5 H12 N O7 P 2 p-Hydroxygliquidone p-Hydroxygliquidone [ C27 H33 N3 O7 S, overall=52.69, db=52.69, CAS ID=57081-86-4, METLIN ID=3124 ] 57081-86-4 p-Hydroxygliquidone - 589.2101 1.1805 52.69 (588.2029, 3391.9)(589.2088, 1541.54) FindByMolecularFeature C27 H33 N3 O7 S 2 p-Hydroxyphenylacetothiohydroximate p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=38.96, db=38.96, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate - 183.0349 1.255 38.96 C17239 (182.0276, 5281.77)(183.0256, 1528.27) FindByMolecularFeature C8 H9 N O2 S 2 Phytuberin -2.4895 Phytuberin [ C17 H26 O4, overall=66.33, db=66.33, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -2.4895 - 147.0908 2.4895 66.33 C09709 (293.1767, 2979.1)(294.18, 897.87)(146.0822, 1725.78)(329.1517, 975.45) FindByMolecularFeature C17 H26 O4 2 PI(16:0/18:2(9Z,12Z)) PI(16:0/18:2(9Z,12Z)) [ C43 H79 O13 P, overall=83.46, db=83.46, Lipid ID=LMGP06010959, METLIN ID=80981 ] PI(16:0/18:2(9Z,12Z)) - 834.525 1.4779999 83.46 (833.5177, 3127.58)(834.5201, 1448.0)(835.5264, 753.04) FindByMolecularFeature C43 H79 O13 P 2 LMGP06010959 PI(P-18:0/0:0) PI(P-18:0/0:0) [ C27 H53 O11 P, overall=49.32, db=49.32, Lipid ID=LMGP06070002, METLIN ID=81202 ] PI(P-18:0/0:0) - 630.3332 2.005 49.32 (629.3259, 4676.6)(630.3303, 2022.87)(631.3351, 1349.96) FindByMolecularFeature C27 H53 O11 P 2 LMGP06070002 Pinnasterol Pinnasterol [ C27 H42 O5, overall=77.33, db=77.33, Lipid ID=LMST01010283, METLIN ID=83885 ] Pinnasterol - 446.3029 1.29 77.33 (445.2958, 2810.65)(446.2989, 1102.07)(491.3013, 3711.92)(492.3058, 1195.76) FindByMolecularFeature C27 H42 O5 2 LMST01010283 PIP(16:1(9Z)/18:0) PIP(16:1(9Z)/18:0) [ C41 H78 O16 P2, overall=48.37, db=48.37, KEGG ID=C00626, METLIN ID=61322, HMP ID=HMDB09940 ] PIP(16:1(9Z)/18:0) - 888.4726 1.0885 48.37 C00626 (887.4653, 1885.78)(888.4687, 1266.68)(889.4647, 720.08) FindByMolecularFeature C41 H78 O16 P2 2 HMDB09940 Pivalic acid Pivalic acid [ C5 H10 O2, overall=84.08, db=84.08, Lipid ID=LMFA01020073, CAS ID=1184-88-9, METLIN ID=4472 ] 1184-88-9 Pivalic acid - 102.0681 1.4865 84.08 (101.0609, 12353.16)(102.0646, 1078.27) FindByMolecularFeature C5 H10 O2 2 LMFA01020073 Poly-g-D-glutamate Poly-g-D-glutamate [ C20 H30 N4 O12, overall=65.76, db=65.76, KEGG ID=C05723, METLIN ID=58212, HMP ID=HMDB04135 ] Poly-g-D-glutamate - 578.2059 3.253 65.76 C05723 (577.1987, 3061.84)(578.201, 1053.07) FindByMolecularFeature C20 H30 N4 O12 2 HMDB04135 Pongamoside C Pongamoside C [ C24 H22 O10, overall=49.96, db=49.96, Lipid ID=LMPK12111584, METLIN ID=50002 ] Pongamoside C - 470.1249 1.493 49.96 (469.1168, 4555.85)(470.121, 1744.49) FindByMolecularFeature C24 H22 O10 2 LMPK12111584 Precorrin 1 Precorrin 1 [ C41 H46 N4 O16, overall=61.92, db=61.92, KEGG ID=C15527, METLIN ID=70955 ] Precorrin 1 - 896.2981 6.547 61.92 C15527 (895.2909, 2914.61)(896.293, 1388.8) FindByMolecularFeature C41 H46 N4 O16 2 Pregnanolone sulfate Pregnanolone sulfate [ C21 H34 O5 S, overall=92.96, db=92.96, CAS ID=1477-67-4, METLIN ID=3557 ] 1477-67-4 Pregnanolone sulfate - 444.2177 0.9075 92.96 (443.2103, 7912.18)(444.213, 2177.56)(445.2121, 1069.77) FindByMolecularFeature C21 H34 O5 S 2 Prenyl-L-cysteine Prenyl-L-cysteine [ C8 H15 N O2 S, overall=70.60, db=70.60, KEGG ID=C06751, METLIN ID=66519 ] Prenyl-L-cysteine - 235.088 1.939 70.6 C06751 (234.0808, 6182.65)(235.083, 1036.81) FindByMolecularFeature C8 H15 N O2 S 2 Pro Pro Met Pro Pro Met [ C15 H25 N3 O4 S, overall=61.85, db=61.85, METLIN ID=21347 ] Pro Pro Met - 389.1605 2.2125 61.85 (388.1532, 2168.27)(389.1605, 907.32)(390.1531, 1234.12) FindByMolecularFeature C15 H25 N3 O4 S 2 Pro Trp Gly Pro Trp Gly [ C18 H22 N4 O4, overall=65.52, db=65.52, METLIN ID=22828 ] Pro Trp Gly - 358.166 2.2350001 65.52 (357.1587, 2540.46)(358.1597, 737.2) FindByMolecularFeature C18 H22 N4 O4 2 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) [ C5 H6 F6 O2, overall=61.20, db=61.20, CAS ID=58109-33-4, METLIN ID=2425 ] 58109-33-4 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745 - 258.0355 1.8745 61.2 (257.0282, 20502.22)(258.0311, 2453.81)(259.0192, 1361.16) FindByMolecularFeature C5 H6 F6 O2 2 Propanil Propanil [ C9 H9 Cl2 N O, overall=47.66, db=47.66, CAS ID=709-98-8, KEGG ID=C14229, METLIN ID=44580 ] 709-98-8 Propanil - 217.0044 6.4065 47.66 C14229 (215.9971, 9526.34)(216.9987, 3053.79)(218.0022, 781.47) FindByMolecularFeature C9 H9 Cl2 N O 2 Protionamide sulfoxide Protionamide sulfoxide [ C9 H12 N2 O S, overall=31.48, db=31.48, CAS ID=62178-61-4, METLIN ID=2180 ] 62178-61-4 Protionamide sulfoxide - 196.0655 1.198 31.48 (195.0582, 4145.82)(196.0575, 1196.62) FindByMolecularFeature C9 H12 N2 O S 2 protoporphyrin IX protoporphyrin IX [ C34 H36 N4 O4, overall=69.47, db=69.47, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ] 553-12-8 protoporphyrin IX - 610.2804 3.2555 69.47 C02191 (609.2731, 2603.1)(610.2774, 921.21) FindByMolecularFeature C34 H36 N4 O4 2 HMDB00241 PS(16:0/0:0) PS(16:0/0:0) [ C22 H44 N O9 P, overall=52.90, db=52.90, Lipid ID=LMGP03050002, METLIN ID=40830 ] PS(16:0/0:0) - 497.281 2.9155002 52.9 (496.2724, 2474.76)(497.2742, 705.81) FindByMolecularFeature C22 H44 N O9 P 2 LMGP03050002 Pterosterone -1.2585 Pterosterone [ C27 H44 O7, overall=32.25, db=32.25, CAS ID=18089-44-6, KEGG ID=C08838, METLIN ID=67218 ] 18089-44-6 Pterosterone -1.2585 - 480.3069 1.2585 32.25 C08838 (515.277, 1320.37)(516.2755, 691.04)(479.2985, 2066.04)(525.3037, 569.5) FindByMolecularFeature C27 H44 O7 2 Pterosterone -1.836 Pterosterone [ C27 H44 O7, overall=80.12, db=80.12, CAS ID=18089-44-6, KEGG ID=C08838, METLIN ID=67218 ] 18089-44-6 Pterosterone -1.836 - 526.315 1.836 80.12 C08838 (525.3072, 4953.06)(526.3099, 1382.24)(527.3184, 681.05) FindByMolecularFeature C27 H44 O7 2 Ptilosaponoside B -2.6065001 Ptilosaponoside B [ C27 H44 O11 S, overall=83.49, db=83.49, Lipid ID=LMST05050002, METLIN ID=84922 ] Ptilosaponoside B -2.6065001 - 636.2806 2.6065001 83.49 (635.2733, 3990.82)(636.2768, 1512.93)(637.2767, 927.3) FindByMolecularFeature C27 H44 O11 S 2 LMST05050002 Ptilosaponoside B -3.2535 Ptilosaponoside B [ C27 H44 O11 S, overall=52.28, db=52.28, Lipid ID=LMST05050002, METLIN ID=84922 ] Ptilosaponoside B -3.2535 - 576.2601 3.2535 52.28 (575.2528, 1822.75)(576.2532, 968.07) FindByMolecularFeature C27 H44 O11 S 2 LMST05050002 Pyributicarb Pyributicarb [ C18 H22 N2 O2 S, overall=52.80, db=52.80, CAS ID=88678-67-5, KEGG ID=C18422, METLIN ID=72230 ] 88678-67-5 Pyributicarb - 376.1431 2.9829998 52.8 C18422 (375.1375, 2223.36)(376.1345, 873.36)(377.1454, 1097.16) FindByMolecularFeature C18 H22 N2 O2 S 2 Pyrimethamine-1-N-Oxide Pyrimethamine-1-N-Oxide [ C12 H13 Cl N4 O, overall=71.41, db=71.41, CAS ID=150034-10-9, METLIN ID=2206 ] 150034-10-9 Pyrimethamine-1-N-Oxide - 310.0822 2.27 71.41 (309.0745, 5412.5)(310.0788, 1400.24)(311.0711, 2359.29) FindByMolecularFeature C12 H13 Cl N4 O 2 Quercetagetin hexamethyl ether Quercetagetin hexamethyl ether [ C21 H22 O8, overall=77.58, db=77.58, Lipid ID=LMPK12113018, METLIN ID=51430 ] Quercetagetin hexamethyl ether - 402.1304 1.1925 77.58 (401.1227, 5462.13)(402.1271, 1251.93) FindByMolecularFeature C21 H22 O8 2 LMPK12113018 Quercetin 3-glucuronide-3'-sulfate Quercetin 3-glucuronide-3'-sulfate [ C21 H18 O16 S, overall=61.38, db=61.38, Lipid ID=LMPK12112277, METLIN ID=50693 ] Quercetin 3-glucuronide-3'-sulfate - 604.0388 1.4265001 61.38 (603.0315, 1508.52)(604.035, 1025.98)(605.0253, 1473.98) FindByMolecularFeature C21 H18 O16 S 2 LMPK12112277 Quizalofop Quizalofop [ C17 H13 Cl N2 O4, overall=57.69, db=57.69, CAS ID=76578-12-6, KEGG ID=C18763, METLIN ID=72535 ] 76578-12-6 Quizalofop - 344.0561 1.6405001 57.69 C18763 (343.0494, 4401.72)(344.0535, 1173.22) FindByMolecularFeature C17 H13 Cl N2 O4 2 R207910 R207910 [ C32 H31 Br N2 O2, overall=54.72, db=54.72, CAS ID=654653-93-7, KEGG ID=C14122, METLIN ID=69815 ] 654653-93-7 R207910 - 614.179 1.0875001 54.72 C14122 (613.1718, 7172.63)(614.1719, 2889.78) FindByMolecularFeature C32 H31 Br N2 O2 2 Ranunculin -2.1634998 Ranunculin [ C11 H16 O8, overall=47.23, db=47.23, CAS ID=644-69-9, KEGG ID=C08512, METLIN ID=67033 ] 644-69-9 Ranunculin -2.1634998 - 276.0846 2.1634998 47.23 C08512 (311.0547, 1971.61)(312.0531, 874.51)(275.0764, 2066.13)(276.0846, 685.04)(277.0755, 842.27) FindByMolecularFeature C11 H16 O8 2 Resiniferatoxin Resiniferatoxin [ C37 H40 O9, overall=42.99, db=42.99, CAS ID=57444-62-9, KEGG ID=C09179, METLIN ID=67492 ] 57444-62-9 Resiniferatoxin - 638.2939 2.432 42.99 C09179 (673.2672, 1433.27)(637.2867, 623.8)(638.2882, 737.19)(639.298, 941.34) FindByMolecularFeature C37 H40 O9 2 Rosavin -0.967 Rosavin [ C20 H28 O10, overall=66.70, db=66.70, CAS ID=84954-92-7, METLIN ID=85001 ] 84954-92-7 Rosavin -0.967 - 474.1724 0.967 66.7 (473.1648, 2833.88)(474.168, 853.5) FindByMolecularFeature C20 H28 O10 2 Sarmentoside B Sarmentoside B [ C34 H48 O13, overall=62.68, db=62.68, CAS ID=, METLIN ID=43771 ] Sarmentoside B - 664.3124 2.6065001 62.68 (663.3051, 3364.11)(664.3081, 1113.38) FindByMolecularFeature C34 H48 O13 2 Sarothralin Sarothralin [ C31 H34 O8, overall=57.80, db=57.80, CAS ID=96624-40-7, KEGG ID=C09969, METLIN ID=68055 ] 96624-40-7 Sarothralin - 580.2338 1.834 57.8 C09969 (579.2264, 2933.19)(580.2304, 1133.93) FindByMolecularFeature C31 H34 O8 2 Scandoside methyl ester Scandoside methyl ester [ C17 H24 O11, overall=73.16, db=73.16, CAS ID=27530-67-2, KEGG ID=C09798, METLIN ID=67942 ] 27530-67-2 Scandoside methyl ester - 404.1322 6.0525 73.16 C09798 (403.1275, 1588.81)(449.13, 7504.25)(450.1346, 1883.1)(451.1398, 1194.13) FindByMolecularFeature C17 H24 O11 2 Se-Adenosylselenohomocysteine -2.7955 Se-Adenosylselenohomocysteine [ C14 H20 N6 O5 Se, overall=61.73, db=61.73, KEGG ID=C05692, METLIN ID=61983, HMP ID=HMDB11117 ] Se-Adenosylselenohomocysteine -2.7955 - 426.0714 2.7955 61.73 C05692 (425.063, 2668.2)(426.0647, 751.59)(427.0673, 1124.64)(485.09, 773.49) FindByMolecularFeature C14 H20 N6 O5 Se 2 HMDB11117 sec-o-Glucosylhamaudol -1.6665001 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=85.34, db=85.34, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -1.6665001 - 438.1523 1.6665001 85.34 C17484 (473.1215, 2915.42)(474.1252, 907.02)(475.121, 1348.65)(437.1451, 8788.23)(438.1485, 2122.17)(439.1464, 945.98) FindByMolecularFeature C21 H26 O10 2 sec-o-Glucosylhamaudol -3.1729999 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=59.46, db=59.46, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -3.1729999 - 498.1741 3.1729999 59.46 C17484 (497.1666, 1827.11)(498.1697, 1199.06) FindByMolecularFeature C21 H26 O10 2 Ser Arg Ser Arg [ C9 H19 N5 O4, overall=45.54, db=45.54, METLIN ID=23855 ] Ser Arg - 284.1491 1.084 45.54 (567.29, 1767.41)(568.283, 921.9)(283.1429, 803.52) FindByMolecularFeature C9 H19 N5 O4 2 Ser His His Ser His His [ C15 H21 N7 O5, overall=33.15, db=33.15, METLIN ID=22669 ] Ser His His - 379.1622 1.2765 33.15 (414.1323, 1915.39)(378.1557, 1620.65)(379.1581, 879.0) FindByMolecularFeature C15 H21 N7 O5 2 Sertraline Sertraline [ C17 H17 Cl2 N, overall=56.24, db=56.24, CAS ID=79617-96-2, KEGG ID=C07246, METLIN ID=2417, HMP ID=HMDB05010 ] 79617-96-2 Sertraline - 351.0784 3.8625 56.24 C07246 (350.0716, 2083.03)(351.0738, 1015.49) FindByMolecularFeature C17 H17 Cl2 N 2 HMDB05010 S-Formylmycothiol S-Formylmycothiol [ C18 H30 N2 O13 S, overall=59.44, db=59.44, KEGG ID=C06718, METLIN ID=66500 ] S-Formylmycothiol - 514.1449 2.0974998 59.44 C06718 (513.1377, 3105.75)(514.1406, 930.03)(515.1355, 991.73) FindByMolecularFeature C18 H30 N2 O13 S 2 Simplexin Simplexin [ C30 H44 O8, overall=47.42, db=47.42, CAS ID=1404-62-2, KEGG ID=C09185, METLIN ID=67497 ] 1404-62-2 Simplexin - 532.3045 1.5769999 47.42 C09185 (567.2727, 2836.53)(531.2987, 1692.58)(591.3155, 728.98) FindByMolecularFeature C30 H44 O8 2 Simvastatin-6'-carboxylic acid Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=93.85, db=93.85, CAS ID=114883-30-6, METLIN ID=2452 ] 114883-30-6 Simvastatin-6'-carboxylic acid - 494.2509 3.5285 93.85 (493.2437, 8931.34)(494.2473, 3068.36)(495.249, 782.64) FindByMolecularFeature C25 H36 O7 2 Sinapic acid Sinapic acid [ C11 H12 O5, overall=46.82, db=46.82, CAS ID=530-59-6, KEGG ID=C00482, METLIN ID=45738 ] 530-59-6 Sinapic acid - 224.0692 1.3425 46.82 C00482 (223.0611, 2075.39)(224.0632, 766.29)(269.0671, 3282.55) FindByMolecularFeature C11 H12 O5 2 sn-3-O-(geranylgeranyl)glycerol 1-phosphate sn-3-O-(geranylgeranyl)glycerol 1-phosphate [ C23 H41 O6 P, overall=42.60, db=42.60, Lipid ID=LMGP10060002, KEGG ID=C04590, METLIN ID=46751 ] sn-3-O-(geranylgeranyl)glycerol 1-phosphate - 444.2647 2.13 42.6 C04590 (443.2574, 2339.12)(444.26, 1064.14)(445.2475, 978.36) FindByMolecularFeature C23 H41 O6 P 2 LMGP10060002 Steryl sulfate Steryl sulfate [ C17 H28 O4 S, overall=52.34, db=52.34, KEGG ID=C02195, METLIN ID=65725 ] Steryl sulfate - 388.1904 0.9225 52.34 C02195 (387.1842, 3413.28)(388.1909, 1417.58) FindByMolecularFeature C17 H28 O4 S 2 Sulfanilamide Sulfanilamide [ C6 H8 N2 O2 S, overall=65.21, db=65.21, CAS ID=63-74-1, KEGG ID=C07458, METLIN ID=3308 ] 63-74-1 Sulfanilamide - 218.0377 2.758 65.21 C07458 (217.0304, 17184.91)(218.0337, 1452.38) FindByMolecularFeature C6 H8 N2 O2 S 2 Syringolin A Syringolin A [ C24 H39 N5 O6, overall=35.90, db=35.90, KEGG ID=C15701, METLIN ID=71033 ] Syringolin A - 493.286 3.674 35.9 C15701 (492.2787, 2558.14)(493.2808, 1151.15) FindByMolecularFeature C24 H39 N5 O6 2 Tauroursocholic acid -1.6835 Tauroursocholic acid [ C26 H45 N O7 S, overall=35.84, db=35.84, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -1.6835 - 515.288 1.6835 35.84 (514.2807, 2189.68)(515.2827, 1016.11) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014 Tauroursocholic acid -3.6415 Tauroursocholic acid [ C26 H45 N O7 S, overall=57.66, db=57.66, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -3.6415 - 515.2903 3.6415 57.66 (514.283, 2827.27)(515.289, 1161.62) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014 Tauroursocholic acid -4.2625 Tauroursocholic acid [ C26 H45 N O7 S, overall=65.11, db=65.11, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -4.2625 - 515.2905 4.2625 65.11 (514.2837, 3127.54)(515.2864, 1092.99) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014 Tauroursocholic acid -4.4245 Tauroursocholic acid [ C26 H45 N O7 S, overall=68.95, db=68.95, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -4.4245 - 515.291 4.4245 68.95 (514.2837, 5813.37)(515.2881, 1602.63) FindByMolecularFeature C26 H45 N O7 S 2 LMST05040014 Tecnazene Tecnazene [ C6 H Cl4 N O2, overall=50.66, db=50.66, CAS ID=117-18-0, KEGG ID=C18897, METLIN ID=72658 ] 117-18-0 Tecnazene - 318.8984 7.646 50.66 C18897 (317.8912, 2046.01)(318.8903, 625.57) FindByMolecularFeature C6 H Cl4 N O2 2 Tenovin-6 Tenovin-6 [ C25 H34 N4 O2 S, overall=48.50, db=48.50, CAS ID=1011557-82-6, METLIN ID=45456 ] 1011557-82-6 Tenovin-6 - 514.2604 1.1565 48.5 (513.2531, 2215.15)(514.2528, 970.87) FindByMolecularFeature C25 H34 N4 O2 S 2 Tephrowatsin B Tephrowatsin B [ C22 H24 O3, overall=63.13, db=63.13, Lipid ID=LMPK12020283, METLIN ID=47499 ] Tephrowatsin B - 382.1782 1.3245001 63.13 (381.171, 2946.9)(382.1758, 1137.82) FindByMolecularFeature C22 H24 O3 2 LMPK12020283 Terbinafine metabolite glucuronide Terbinafine metabolite glucuronide [ C25 H31 N O9, overall=60.48, db=60.48, CAS ID=, METLIN ID=2748 ] Terbinafine metabolite glucuronide - 535.2045 1.4844999 60.48 (534.1972, 3225.72)(535.2013, 1542.96) FindByMolecularFeature C25 H31 N O9 2 Thiamethoxam Thiamethoxam [ C8 H10 Cl N5 O3 S, overall=49.30, db=49.30, CAS ID=153719-23-4, KEGG ID=C18513, METLIN ID=72319 ] 153719-23-4 Thiamethoxam - 291.0201 1.0174999 49.3 C18513 (290.0128, 10025.33)(291.0169, 1951.9)(292.0178, 872.16) FindByMolecularFeature C8 H10 Cl N5 O3 S 2 Thiopurine Thiopurine [ C5 H4 N4 S, overall=54.64, db=54.64, KEGG ID=C01756, METLIN ID=65646 ] Thiopurine - 198.0227 1.6245 54.64 C01756 (197.0154, 6978.84)(198.0154, 1183.3) FindByMolecularFeature C5 H4 N4 S 2 Thonningianin B -1.174 Thonningianin B [ C35 H30 O17, overall=36.50, db=36.50, Lipid ID=LMPK12120466, METLIN ID=52269 ] Thonningianin B -1.174 - 768.1491 1.174 36.5 (767.1418, 2331.44)(768.1445, 1450.16) FindByMolecularFeature C35 H30 O17 2 LMPK12120466 Thr Leu Thr Leu [ C10 H20 N2 O4, overall=74.57, db=74.57, METLIN ID=24000 ] Thr Leu - 232.1423 6.259 74.57 (231.135, 8116.13)(232.1379, 1586.08) FindByMolecularFeature C10 H20 N2 O4 2 Tiapride Tiapride [ C15 H24 N2 O4 S, overall=48.48, db=48.48, CAS ID=51012-32-9, METLIN ID=44330 ] 51012-32-9 Tiapride - 374.1543 2.172 48.48 (373.1471, 2227.87)(374.1473, 911.01)(375.1318, 1242.89) FindByMolecularFeature C15 H24 N2 O4 S 2 Totarol-19-Carboxylic Acid Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=81.81, db=81.81, CAS ID=, METLIN ID=44467 ] Totarol-19-Carboxylic Acid - 316.2032 1.1665001 81.81 (315.1959, 2985.38)(316.1991, 731.42)(361.1975, 1044.66) FindByMolecularFeature C20 H28 O3 2 Transfluthrin Transfluthrin [ C15 H12 Cl2 F4 O2, overall=54.82, db=54.82, CAS ID=118712-89-3, KEGG ID=C13410, METLIN ID=69569 ] 118712-89-3 Transfluthrin - 430.035 1.497 54.82 C13410 (429.0282, 3580.05)(430.0302, 1115.33) FindByMolecularFeature C15 H12 Cl2 F4 O2 2 TRIBOA -5.6965 TRIBOA [ C8 H7 N O5, overall=59.86, db=59.86, KEGG ID=C15771, METLIN ID=71098 ] TRIBOA -5.6965 - 197.0325 5.6965 59.86 C15771 (196.0252, 2456.73)(197.0285, 763.48)(256.044, 821.62) FindByMolecularFeature C8 H7 N O5 2 Trichostatin A Trichostatin A [ C17 H22 N2 O3, overall=65.30, db=65.30, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A - 302.1636 1.3645 65.3 (301.155, 3030.0)(302.1546, 741.83) FindByMolecularFeature C17 H22 N2 O3 2 LMPK01000055 Tridiphane Tridiphane [ C10 H7 Cl5 O, overall=39.14, db=39.14, CAS ID=58138-08-2, KEGG ID=C19130, METLIN ID=72872 ] 58138-08-2 Tridiphane - 317.8962 4.014 39.14 C19130 (316.8889, 3446.82)(317.8935, 1882.75) FindByMolecularFeature C10 H7 Cl5 O 2 Triflumizole Triflumizole [ C15 H15 Cl F3 N3 O, overall=53.29, db=53.29, CAS ID=68694-11-1, KEGG ID=C18493, METLIN ID=72299 ] 68694-11-1 Triflumizole - 391.091 1.7135 53.29 C18493 (390.0836, 2679.01)(391.0893, 941.16) FindByMolecularFeature C15 H15 Cl F3 N3 O 2 Trp Trp Asp Trp Trp Asp [ C26 H27 N5 O6, overall=54.11, db=54.11, METLIN ID=21627 ] Trp Trp Asp - 551.1976 1.51 54.11 (550.1904, 1535.56)(551.1999, 1360.72)(552.2033, 982.4) FindByMolecularFeature C26 H27 N5 O6 2 Trp Tyr Phe -1.2625 Trp Tyr Phe [ C29 H30 N4 O5, overall=61.73, db=61.73, METLIN ID=17034 ] Trp Tyr Phe -1.2625 - 574.2457 1.2625 61.73 (573.2364, 1931.24)(574.2367, 910.44) FindByMolecularFeature C29 H30 N4 O5 2 Tylosin Tylosin [ C46 H77 N O17, overall=83.79, db=83.79, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ] 1401-69-0 Tylosin - 961.5249 1.0525 83.79 C01457 (960.5177, 11213.71)(961.5202, 7311.46)(962.5208, 3095.96) FindByMolecularFeature C46 H77 N O17 2 LMPK04000004 Tylosin -1.0955 Tylosin [ C46 H77 N O17, overall=83.65, db=83.65, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ] 1401-69-0 Tylosin -1.0955 - 961.5251 1.0955 83.65 C01457 (960.5178, 4222.14)(961.521, 2770.15)(962.5191, 1029.52) FindByMolecularFeature C46 H77 N O17 2 LMPK04000004 Tyr Tyr Phe Tyr Tyr Phe [ C27 H29 N3 O6, overall=56.84, db=56.84, METLIN ID=22956 ] Tyr Tyr Phe - 491.2089 1.6805 56.84 (526.178, 1525.93)(527.1837, 1124.01)(528.1632, 779.05)(490.2008, 827.67) FindByMolecularFeature C27 H29 N3 O6 2 Tyr Tyr Pro -2.411 Tyr Tyr Pro [ C23 H27 N3 O6, overall=67.87, db=67.87, METLIN ID=23115 ] Tyr Tyr Pro -2.411 - 441.1902 2.411 67.87 (440.1829, 2664.41)(441.1857, 1015.03) FindByMolecularFeature C23 H27 N3 O6 2 Tyr Tyr Trp -1.5255 Tyr Tyr Trp [ C29 H30 N4 O6, overall=43.07, db=43.07, METLIN ID=18778 ] Tyr Tyr Trp -1.5255 - 590.2383 1.5255 43.07 (589.231, 2016.25)(590.2392, 1129.86) FindByMolecularFeature C29 H30 N4 O6 2 Tyrindoxyl sulfate Tyrindoxyl sulfate [ C9 H8 Br N O4 S2, overall=32.69, db=32.69, CAS ID=74626-31-6, KEGG ID=C17086, METLIN ID=71548 ] 74626-31-6 Tyrindoxyl sulfate - 396.9328 3.091 32.69 C17086 (395.9253, 2128.22)(396.9276, 712.01) FindByMolecularFeature C9 H8 Br N O4 S2 2 TyrMe-Nap-OH TyrMe-Nap-OH [ C29 H26 N2 O7, overall=58.02, db=58.02, METLIN ID=65340 ] TyrMe-Nap-OH - 574.1939 1.4635 58.02 (573.1866, 2349.53)(574.1879, 924.92)(575.19, 967.39) FindByMolecularFeature C29 H26 N2 O7 2 Tyr-Met-OH Tyr-Met-OH [ C20 H22 N2 O7 S, overall=50.89, db=50.89, METLIN ID=65184 ] Tyr-Met-OH - 434.1185 2.126 50.89 (433.1112, 5599.0)(434.1144, 1497.7)(435.1093, 2617.99) FindByMolecularFeature C20 H22 N2 O7 S 2 UDP-alpha-D-galacto-1,4-furanose UDP-alpha-D-galacto-1,4-furanose [ C15 H24 N2 O17 P2, overall=48.39, db=48.39, KEGG ID=C03733, METLIN ID=66033 ] UDP-alpha-D-galacto-1,4-furanose - 566.0577 0.95 48.39 C03733 (565.0505, 3081.99)(566.0535, 1317.52) FindByMolecularFeature C15 H24 N2 O17 P2 2 Unoprostone isopropyl ester -1.4015 Unoprostone isopropyl ester [ C25 H44 O5, overall=61.36, db=61.36, CAS ID=120373-24-2, METLIN ID=45687 ] 120373-24-2 Unoprostone isopropyl ester -1.4015 - 470.3232 1.4015 61.36 (469.3159, 2794.11)(470.3182, 999.01)(471.3289, 1516.06) FindByMolecularFeature C25 H44 O5 2 Uplandicine Uplandicine [ C17 H27 N O7, overall=70.78, db=70.78, CAS ID=74202-10-1, KEGG ID=C10412, METLIN ID=68316 ] 74202-10-1 Uplandicine - 357.1782 1.158 70.78 C10412 (356.1709, 2771.76)(357.1748, 785.83) FindByMolecularFeature C17 H27 N O7 2 Uracil mustard -1.5534999 Uracil mustard [ C8 H11 Cl2 N3 O2, overall=24.71, db=24.71, CAS ID=66-75-1, KEGG ID=C11686, METLIN ID=69154 ] 66-75-1 Uracil mustard -1.5534999 - 297.031 1.5534999 24.71 C11686 (296.0236, 3170.33)(297.0295, 741.6) FindByMolecularFeature C8 H11 Cl2 N3 O2 2 Usambarensine Usambarensine [ C29 H28 N4, overall=76.53, db=76.53, CAS ID=36150-14-8, KEGG ID=C09249, METLIN ID=67551 ] 36150-14-8 Usambarensine - 478.2365 0.923 76.53 C09249 (477.2285, 4628.15)(478.2313, 1492.62) FindByMolecularFeature C29 H28 N4 2 Val Asn Asp Val Asn Asp [ C13 H22 N4 O7, overall=50.25, db=50.25, METLIN ID=18150 ] Val Asn Asp - 346.1518 1.3345 50.25 (381.1195, 645.2)(345.1446, 5066.36)(346.1496, 1317.23)(347.1378, 973.04) FindByMolecularFeature C13 H22 N4 O7 2 Valacyclovir Valacyclovir [ C13 H20 N6 O4, overall=46.44, db=46.44, CAS ID=124832-27-5, KEGG ID=C07184, METLIN ID=66602 ] 124832-27-5 Valacyclovir - 324.1553 2.671 46.44 C07184 (359.1234, 2068.18)(323.1495, 1891.34) FindByMolecularFeature C13 H20 N6 O4 2 Vernodalol Vernodalol [ C20 H24 O8, overall=76.05, db=76.05, CAS ID=65388-17-2, KEGG ID=C09577, METLIN ID=67819 ] 65388-17-2 Vernodalol - 392.1473 1.3715 76.05 C09577 (391.1401, 3615.61)(392.1401, 757.36) FindByMolecularFeature C20 H24 O8 2 Wightin -2.4559999 Wightin [ C18 H16 O7, overall=71.56, db=71.56, Lipid ID=LMPK12111307, METLIN ID=49731 ] Wightin -2.4559999 - 344.0878 2.4559999 71.56 (379.0608, 696.5)(343.0804, 7764.67)(344.0843, 1819.04) FindByMolecularFeature C18 H16 O7 2 LMPK12111307 Xipamide Xipamide [ C15 H15 Cl N2 O4 S, overall=46.14, db=46.14, CAS ID=14293-44-8, METLIN ID=3039 ] 14293-44-8 Xipamide - 414.0635 2.79 46.14 (827.1285, 702.25)(413.0562, 4085.67)(414.0575, 724.88) FindByMolecularFeature C15 H15 Cl N2 O4 S 2 Xipamide O-glucuronide Xipamide O-glucuronide [ C21 H23 Cl N2 O10 S, overall=65.26, db=65.26, CAS ID=65513-48-6, METLIN ID=3040 ] 65513-48-6 Xipamide O-glucuronide - 576.08 1.0745001 65.26 (575.0727, 2227.85)(576.0739, 1025.75)(577.0734, 1738.59) FindByMolecularFeature C21 H23 Cl N2 O10 S 2 (-)-Asbestinine 2 (-)-Asbestinine 2 [ C28 H44 O6, overall=37.19, db=37.19, METLIN ID=53662 ] (-)-Asbestinine 2 - 476.3112 1.249 37.19 (475.3039, 1652.0)(476.3052, 973.47) FindByMolecularFeature C28 H44 O6 1 (-)-Deltoin (-)-Deltoin [ C19 H20 O5, overall=30.34, db=30.34, CAS ID=19662-71-6, KEGG ID=C17482, METLIN ID=71725 ] 19662-71-6 (-)-Deltoin - 328.128 1.121 30.34 C17482 (327.1198, 1818.58)(373.1267, 2435.02) FindByMolecularFeature C19 H20 O5 1 (-)-Fusicoplagin A -1.483 (-)-Fusicoplagin A [ C24 H38 O7, overall=53.75, db=53.75, METLIN ID=53690 ] (-)-Fusicoplagin A -1.483 - 438.2613 1.483 53.75 (437.2541, 2172.51)(438.2603, 1189.61) FindByMolecularFeature C24 H38 O7 1 (+)-Eudesmin -0.993 (+)-Eudesmin [ C22 H26 O6, overall=58.95, db=58.95, CAS ID=29106-36-3, KEGG ID=C10561, METLIN ID=68384 ] 29106-36-3 (+)-Eudesmin -0.993 - 386.1757 0.993 58.95 C10561 (385.1684, 5214.04)(386.1715, 1306.16)(387.1785, 698.44) FindByMolecularFeature C22 H26 O6 1 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=46.33, db=46.33, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol - 293.2007 1.112 46.33 C04875 (292.197, 833.03)(338.1979, 2427.63) FindByMolecularFeature C17 H27 N O3 1 (10S)-Juvenile hormone III acid diol -1.532 (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=59.97, db=59.97, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol -1.532 - 316.1881 1.532 59.97 C16506 (315.1808, 2124.18)(316.1844, 815.13) FindByMolecularFeature C15 H26 O4 1 (1R,4R)-Dihydrocarvone (1R,4R)-Dihydrocarvone [ C10 H16 O, overall=47.54, db=47.54, KEGG ID=C11398, METLIN ID=41125 ] (1R,4R)-Dihydrocarvone - 198.1253 1.2 47.54 C11398 (395.2429, 791.62)(197.1182, 1207.66) FindByMolecularFeature C10 H16 O 1 (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate [ C7 H9 N O3, overall=43.58, db=43.58, KEGG ID=C19831, METLIN ID=73385 ] (1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate - 155.058 6.064 43.58 C19831 (154.0507, 1311.2)(214.0704, 1142.31)(200.0573, 1716.55) FindByMolecularFeature C7 H9 N O3 1 (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate [ C8 H10 Cl2 O2, overall=57.71, db=57.71, KEGG ID=C19844, METLIN ID=73392 ] (1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate - 208.0056 0.842 57.71 C19844 (206.9983, 6098.34)(208.0027, 766.74) FindByMolecularFeature C8 H10 Cl2 O2 1 (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) [ C33 H50 O10, overall=58.81, db=58.81, KEGG ID=C03033, METLIN ID=61675, HMP ID=HMDB10361 ] (23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide) - 652.3462 3.621 58.81 C03033 (651.3389, 1557.53)(652.3429, 1278.84) FindByMolecularFeature C33 H50 O10 1 HMDB10361 (2S)-2-Phospholactate (2S)-2-Phospholactate [ C3 H7 O6 P, overall=80.13, db=80.13, KEGG ID=C19156, METLIN ID=72896 ] (2S)-2-Phospholactate - 169.9969 0.915 80.13 C19156 (168.9896, 14728.92)(169.9934, 698.28) FindByMolecularFeature C3 H7 O6 P 1 (3R)-3-isopropenyl-6-oxoheptanoic acid -1.39 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=80.09, db=80.09, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid -1.39 - 244.1307 1.39 80.09 C11405 (243.1235, 4460.93)(244.1268, 812.02) FindByMolecularFeature C10 H16 O3 1 LMFA01060179 (3R)-3-isopropenyl-6-oxoheptanoic acid -1.867 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, overall=47.62, db=47.62, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (3R)-3-isopropenyl-6-oxoheptanoic acid -1.867 - 244.1305 1.867 47.62 C11405 (487.2528, 908.19)(243.1238, 1165.29) FindByMolecularFeature C10 H16 O3 1 LMFA01060179 (4S)-4,5-Dihydroxypentan-2,3-dione -6.062 (4S)-4,5-Dihydroxypentan-2,3-dione [ C5 H8 O4, overall=45.51, db=45.51, CAS ID=, KEGG ID=C11838, METLIN ID=63432 ] (4S)-4,5-Dihydroxypentan-2,3-dione -6.062 - 86.0369 6.062 45.51 C11838 (85.0302, 1814.59)(131.0344, 2417.41) FindByMolecularFeature C5 H8 O4 1 (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide [ C21 H31 N7 O15 P2, overall=56.80, db=56.80, KEGG ID=C04856, METLIN ID=66267 ] (6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide - 683.1352 1.114 56.8 C04856 (682.128, 1472.81)(683.1323, 692.82)(684.1255, 1044.12) FindByMolecularFeature C21 H31 N7 O15 P2 1 (E)-2-(Methoxycarbonylmethyl)butenedioate -2.877 (E)-2-(Methoxycarbonylmethyl)butenedioate [ C7 H8 O6, overall=46.53, db=46.53, KEGG ID=C11515, METLIN ID=69086 ] (E)-2-(Methoxycarbonylmethyl)butenedioate -2.877 - 188.0331 2.877 46.53 C11515 (187.0258, 4290.23)(188.0328, 817.69) FindByMolecularFeature C7 H8 O6 1 (N-Sulfoindol-3-yl)methylglucosinolate (N-Sulfoindol-3-yl)methylglucosinolate [ C16 H20 N2 O12 S3, overall=52.25, db=52.25, CAS ID=29702-28-1, KEGG ID=C08428, METLIN ID=66967 ] 29702-28-1 (N-Sulfoindol-3-yl)methylglucosinolate - 528.0214 1.427 52.25 C08428 (527.0142, 1876.78)(528.017, 1003.31)(529.012, 807.11) FindByMolecularFeature C16 H20 N2 O12 S3 1 (R)-2,3-Dihydroxypropane-1-sulfonate (R)-2,3-Dihydroxypropane-1-sulfonate [ C3 H8 O5 S, overall=57.80, db=57.80, KEGG ID=C19675, METLIN ID=73285 ] (R)-2,3-Dihydroxypropane-1-sulfonate - 216.0304 0.929 57.8 C19675 (215.0232, 7800.63)(216.0244, 1466.54) FindByMolecularFeature C3 H8 O5 S 1 (S)-2-Ethyl-3-hydroxypropionic acid (S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=81.48, db=81.48, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ] 4374-62-3 (S)-2-Ethyl-3-hydroxypropionic acid - 118.063 1.528 81.48 (117.0558, 14155.81)(118.0613, 1051.11) FindByMolecularFeature C5 H10 O3 1 HMDB02321 (S)-ACPA -0.738 (S)-ACPA [ C8 H10 N2 O5, overall=47.39, db=47.39, KEGG ID=C13673, METLIN ID=69626 ] (S)-ACPA -0.738 - 214.0591 0.738 47.39 C13673 (213.054, 1490.73)(273.0726, 8599.47)(259.0576, 1484.94) FindByMolecularFeature C8 H10 N2 O5 1 (S)-beta-Methylindolepyruvate (S)-beta-Methylindolepyruvate [ C12 H11 N O3, overall=44.06, db=44.06, KEGG ID=C03914, METLIN ID=66077 ] (S)-beta-Methylindolepyruvate - 263.0777 1.253 44.06 C03914 (525.1472, 1313.09)(262.0712, 1483.0) FindByMolecularFeature C12 H11 N O3 1 (ѩ15-HEDE (ѩ15-HEDE [ C20 H36 O3, overall=41.06, db=41.06, CAS ID=77159-57-0, METLIN ID=43398 ] 77159-57-0 (ѩ15-HEDE - 324.2651 1.101 41.06 (693.5284, 938.68)(323.2577, 1176.92) FindByMolecularFeature C20 H36 O3 1 (ѩ-Goniothalesdiol -1.575 (ѩ-Goniothalesdiol [ C14 H18 O5, overall=66.17, db=66.17, CAS ID=204975-45-1, METLIN ID=44860 ] 204975-45-1 (ѩ-Goniothalesdiol -1.575 - 266.113 1.575 66.17 (301.0784, 715.86)(265.1061, 4398.66)(266.1078, 695.06) FindByMolecularFeature C14 H18 O5 1 (ѩ-Naringenin (ѩ-Naringenin [ C15 H13 O5, overall=33.98, db=33.98, CAS ID=67604-48-2, METLIN ID=65507 ] 67604-48-2 (ѩ-Naringenin - 274.0813 1.632 33.98 (273.0737, 2307.86)(319.081, 913.78) FindByMolecularFeature C15 H13 O5 1 ?-Hexalactone ?-Hexalactone [ C6 H10 O2, overall=47.30, db=47.30, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone - 114.0683 1.38 47.3 (113.0617, 797.45)(159.0665, 5307.44) FindByMolecularFeature C6 H10 O2 1 HMDB00453 1(3)-glyceryl-PGH2 -3.342 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=69.18, db=69.18, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 -3.342 - 486.282 3.342 69.18 (485.2748, 2162.55)(486.2774, 760.07) FindByMolecularFeature C23 H38 O7 1 LMFA03010190 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid [ C19 H26 O8, overall=46.60, db=46.60, CAS ID=115075-59-7, KEGG ID=C03033, METLIN ID=61662, HMP ID=HMDB10343 ] 115075-59-7 1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid - 382.1626 2.487 46.6 C03033 (417.1309, 1809.16)(381.1561, 1946.15) FindByMolecularFeature C19 H26 O8 1 HMDB10343 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate [ C8 H10 O4, overall=75.56, db=75.56, KEGG ID=C06731, METLIN ID=66510 ] 1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate - 216.0634 5.125 75.56 C06731 (215.0562, 8583.82)(216.061, 1328.45) FindByMolecularFeature C8 H10 O4 1 1,2-Dihydroxynaphthalene-6-sulfonate 1,2-Dihydroxynaphthalene-6-sulfonate [ C10 H8 O5 S, overall=71.81, db=71.81, KEGG ID=C16196, METLIN ID=71140 ] 1,2-Dihydroxynaphthalene-6-sulfonate - 240.0096 0.929 71.81 C16196 (239.0023, 6708.87)(240.0072, 782.58) FindByMolecularFeature C10 H8 O5 S 1 1,3,5-Trimethoxybenzene -2.024 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=69.73, db=69.73, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene -2.024 - 214.0841 2.024 69.73 (213.0768, 3431.15)(214.0802, 720.46) FindByMolecularFeature C9 H12 O3 1 10,15-Octadecadienoic acid, 9,12,13-trihydroxy- 10,15-Octadecadienoic acid, 9,12,13-trihydroxy- [ C18 H32 O5, overall=73.90, db=73.90, Lipid ID=LMFA01050331, METLIN ID=74690 ] 10,15-Octadecadienoic acid, 9,12,13-trihydroxy- - 328.223 1.185 73.9 (327.2157, 3917.41)(328.2197, 697.74) FindByMolecularFeature C18 H32 O5 1 LMFA01050331 1002.4004@7.095 1002.4004@7.095 - 1002.4004 7.095 (1001.3931, 4181.21)(1002.3969, 2008.56) FindByMolecularFeature 1 1018.2282@1.009 1018.2282@1.009 - 1018.2282 1.009 (1017.221, 1818.27)(1018.2223, 1320.0)(1019.2193, 970.77) FindByMolecularFeature 1 102.929@1.188 102.929@1.188 - 102.929 1.188 (101.9217, 26566.9)(102.924, 2605.6) FindByMolecularFeature 1 1020.2166@5.994 1020.2166@5.994 - 1020.2166 5.994 (1019.2093, 1580.53)(1020.215, 970.77) FindByMolecularFeature 1 1025.9343@1.432 1025.9343@1.432 - 1025.9343 1.432 (1024.9271, 2855.36)(1025.9298, 876.37)(1026.9231, 1397.26) FindByMolecularFeature 1 103.9737@2.159 103.9737@2.159 - 103.9737 2.159 (252.9456, 2025.7)(102.9664, 734.24) FindByMolecularFeature 1 1032.3252@5.677 1032.3252@5.677 - 1032.3252 5.677 (1031.3179, 2668.57)(1032.3181, 605.53) FindByMolecularFeature 1 1046.2462@1.01 1046.2462@1.01 - 1046.2462 1.01 (1045.2389, 1522.15)(1046.2317, 1098.48)(1047.2202, 741.15) FindByMolecularFeature 1 1056.9042@2.404 1056.9042@2.404 - 1056.9042 2.404 (1055.8969, 2248.16)(1056.9009, 896.65)(1057.8948, 1058.14) FindByMolecularFeature 1 106.9174@2.177 106.9174@2.177 - 106.9174 2.177 (258.8327, 1521.42)(105.9106, 793.44) FindByMolecularFeature 1 1062.179@1.017 1062.179@1.017 - 1062.179 1.017 (1061.1718, 2054.5)(1062.169, 1513.28)(1063.1631, 1621.28) FindByMolecularFeature 1 1072.8252@5.715 1072.8252@5.715 - 1072.8252 5.715 (1071.8179, 2515.25)(1072.8069, 1289.32) FindByMolecularFeature 1 1078.0288@2.27 1078.0288@2.27 - 1078.0288 2.27 (1077.0215, 1078.6)(1078.0206, 902.64)(1079.0168, 1105.18)(1080.0162, 175.57) FindByMolecularFeature 1 1079.529@2.32 1079.529@2.32 - 1079.529 2.32 (1078.5217, 909.72)(1079.5177, 1020.93)(1080.5165, 908.07) FindByMolecularFeature 1 1080.0225@2.37 1080.0225@2.37 - 1080.0225 2.37 (1079.0153, 1345.03)(1080.0159, 935.57) FindByMolecularFeature 1 10-Desacetyltaxuyunnanin C 10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=74.43, db=74.43, KEGG ID=C15538, METLIN ID=70959 ] 10-Desacetyltaxuyunnanin C - 462.2611 1.575 74.43 C15538 (497.2315, 643.16)(461.2537, 1997.48)(462.2568, 668.03) FindByMolecularFeature C26 H38 O7 1 10-Hydroxydihydrosanguinarine 10-Hydroxydihydrosanguinarine [ C20 H15 N O5, overall=58.03, db=58.03, CAS ID=, KEGG ID=C05247, METLIN ID=64377 ] 10-Hydroxydihydrosanguinarine - 349.0924 1.581 58.03 C05247 (348.0851, 2631.51)(349.0895, 797.92) FindByMolecularFeature C20 H15 N O5 1 1100.3119@5.687 1100.3119@5.687 - 1100.3119 5.687 (1099.3047, 2422.62)(1100.3053, 944.23) FindByMolecularFeature 1 1106.0288@2.279 1106.0288@2.279 - 1106.0288 2.279 (1105.0216, 1213.68)(1106.0172, 637.69)(1107.0148, 764.64) FindByMolecularFeature 1 1120.4888@5.694 1120.4888@5.694 - 1120.4888 5.694 (1155.459, 2409.25)(1119.4756, 812.05) FindByMolecularFeature 1 1120.822@5.694 1120.822@5.694 - 1120.822 5.694 (1155.7931, 1807.17)(1119.8092, 1228.13) FindByMolecularFeature 1 1134.1387@5.695 1134.1387@5.695 - 1134.1387 5.695 (1133.1313, 1773.27)(1134.1328, 659.83) FindByMolecularFeature 1 1141.5846@5.767 1141.5846@5.767 - 1141.5846 5.767 (1140.5773, 1287.17)(1141.5667, 1171.31)(1142.5804, 1175.3) FindByMolecularFeature 1 1143.1517@5.707 1143.1517@5.707 - 1143.1517 5.707 (1178.1226, 2104.91)(1142.14, 1024.56) FindByMolecularFeature 1 1157.5647@5.774 1157.5647@5.774 - 1157.5647 5.774 (1156.5574, 1492.55)(1157.5457, 1034.91)(1158.5564, 1191.9) FindByMolecularFeature 1 1164.4551@7.549 1164.4551@7.549 - 1164.4551 7.549 (1163.4478, 1841.13)(1164.4541, 1150.68) FindByMolecularFeature 1 1168.3007@5.694 1168.3007@5.694 - 1168.3007 5.694 (1167.2935, 2669.86)(1168.2957, 769.02) FindByMolecularFeature 1 117.93@1.198 117.93@1.198 - 117.93 1.198 (116.9227, 19018.42)(117.9208, 5400.65) FindByMolecularFeature 1 1186.0302@2.309 1186.0302@2.309 - 1186.0302 2.309 (1185.023, 1042.64)(1186.0208, 748.0)(1187.0208, 769.06) FindByMolecularFeature 1 1189.9208@1.433 1189.9208@1.433 - 1189.9208 1.433 (1188.9136, 2982.58)(1189.9156, 1021.31)(1190.9102, 3980.1)(1191.9127, 1367.71)(1192.9065, 2138.01)(1193.9086, 554.01)(1194.9124, 771.45) FindByMolecularFeature 1 119.0093@2.163 119.0093@2.163 - 119.0093 2.163 (153.9778, 897.4)(118.0023, 1783.73) FindByMolecularFeature 1 1190.5258@5.767 1190.5258@5.767 - 1190.5258 5.767 (1225.4958, 676.33)(1189.5178, 872.88)(1190.5188, 910.04)(1191.5464, 1179.68)(1192.5424, 527.49)(1193.5209, 635.08) FindByMolecularFeature 1 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -1.213 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one [ C30 H48 O5, overall=44.66, db=44.66, Lipid ID=LMST01031103, METLIN ID=84053 ] 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -1.213 - 488.3487 1.213 44.66 (487.3417, 2348.52)(547.3614, 730.25) FindByMolecularFeature C30 H48 O5 1 LMST01031103 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one [ C20 H31 F O3, overall=62.74, db=62.74, CAS ID=53649-13-1, KEGG ID=C15444, METLIN ID=70911 ] 53649-13-1 11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one - 338.224 1.339 62.74 C15444 (337.2167, 2409.39)(338.2226, 760.4) FindByMolecularFeature C20 H31 F O3 1 11beta-Hydroxyprogesterone 11beta-Hydroxyprogesterone [ C20 H28 O4, overall=41.09, db=41.09, Lipid ID=LMST02030191, METLIN ID=57879 ] 11beta-Hydroxyprogesterone - 166.0988 1.12 41.09 (331.19, 1163.89)(165.0917, 829.72) FindByMolecularFeature C20 H28 O4 1 LMST02030191 11-lauroleic acid -1.174 11-lauroleic acid [ C12 H22 O2, overall=45.69, db=45.69, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid -1.174 - 198.161 1.174 45.69 (197.1526, 1032.04)(257.1752, 4019.45) FindByMolecularFeature C12 H22 O2 1 LMFA01030043 11-lauroleic acid -1.35 11-lauroleic acid [ C12 H22 O2, overall=47.62, db=47.62, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid -1.35 - 198.1611 1.35 47.62 (197.1547, 1711.19)(257.1737, 1124.56) FindByMolecularFeature C12 H22 O2 1 LMFA01030043 1208.7972@5.67 1208.7972@5.67 - 1208.7972 5.67 (1207.79, 2559.86)(1208.7843, 1044.94) FindByMolecularFeature 1 1222.4958@7.565 1222.4958@7.565 - 1222.4958 7.565 (1221.4886, 1288.06)(1222.4937, 1015.91) FindByMolecularFeature 1 1223.5421@5.768 1223.5421@5.768 - 1223.5421 5.768 (1258.5122, 1009.91)(1222.5331, 799.91)(1223.5278, 726.98)(1224.539, 617.2)(1225.5594, 527.11) FindByMolecularFeature 1 1224.7811@5.678 1224.7811@5.678 - 1224.7811 5.678 (1223.7789, 1433.6)(1269.7745, 2010.25) FindByMolecularFeature 1 1236.287@5.694 1236.287@5.694 - 1236.287 5.694 (1235.2797, 2064.53)(1236.2799, 807.2) FindByMolecularFeature 1 1247.1113@5.706 1247.1113@5.706 - 1247.1113 5.706 (1246.108, 2174.34)(1292.1014, 1024.54) FindByMolecularFeature 1 1247.4497@5.688 1247.4497@5.688 - 1247.4497 5.688 (1246.4424, 1463.23)(1247.444, 535.51) FindByMolecularFeature 1 1255.7728@1.001 1255.7728@1.001 - 1255.7728 1.001 (1254.7655, 2367.05)(1255.7694, 1925.98) FindByMolecularFeature 1 1264.4819@5.779 1264.4819@5.779 - 1264.4819 5.779 (1263.4747, 846.8)(1264.4767, 717.16)(1265.4832, 814.67)(1266.4801, 576.79) FindByMolecularFeature 1 1265.305@1.008 1265.305@1.008 - 1265.305 1.008 (1264.2979, 1192.56)(1265.2959, 1565.11)(1266.293, 1504.83) FindByMolecularFeature 1 1265.4825@5.774 1265.4825@5.774 - 1265.4825 5.774 (1264.475, 826.08)(1265.4836, 839.86)(1266.4934, 863.07)(1310.4813, 827.83)(1311.4683, 810.97)(1312.4642, 568.17) FindByMolecularFeature 1 1266.3062@1.007 1266.3062@1.007 - 1266.3062 1.007 (1265.299, 1261.4)(1266.2994, 1322.58)(1267.2935, 1153.71) FindByMolecularFeature 1 1270.1111@5.69 1270.1111@5.69 - 1270.1111 5.69 (1269.1038, 1722.37)(1270.1085, 928.29) FindByMolecularFeature 1 1273.484@5.771 1273.484@5.771 - 1273.484 5.771 (1272.4767, 1109.68)(1273.467, 799.01)(1274.47, 1030.81)(1275.4802, 726.66)(1276.481, 0.0) FindByMolecularFeature 1 1275.482@5.767 1275.482@5.767 - 1275.482 5.767 (1274.4738, 1122.05)(1275.487, 811.45)(1276.4954, 761.46)(1334.4978, 782.31) FindByMolecularFeature 1 1279.4594@5.682 1279.4594@5.682 - 1279.4594 5.682 (1314.4298, 1639.9)(1278.4474, 820.08) FindByMolecularFeature 1 128.9519@2.229 128.9519@2.229 - 128.9519 2.229 (163.9206, 584.0)(127.9447, 1851.19) FindByMolecularFeature 1 1292.4366@5.675 1292.4366@5.675 - 1292.4366 5.675 (1291.4338, 2208.85)(1337.4276, 1672.5) FindByMolecularFeature 1 12-Hydroxybenzo[a]pyrene 12-Hydroxybenzo[a]pyrene [ C20 H12 O, overall=72.84, db=72.84, CAS ID=56892-33-2, KEGG ID=C14563, METLIN ID=70158 ] 56892-33-2 12-Hydroxybenzo[a]pyrene - 268.0887 1.579 72.84 C14563 (267.0815, 2292.19)(268.0824, 620.35) FindByMolecularFeature C20 H12 O 1 12-Hydroxydihydrochelirubine 12-Hydroxydihydrochelirubine [ C21 H17 N O6, overall=65.67, db=65.67, CAS ID=131984-77-5, KEGG ID=C05193, METLIN ID=64388 ] 131984-77-5 12-Hydroxydihydrochelirubine - 379.1083 0.75 65.67 C05193 (378.101, 4624.25)(379.1039, 890.95) FindByMolecularFeature C21 H17 N O6 1 12-Hydroxyergometrine 12-Hydroxyergometrine [ C19 H23 N3 O3, overall=53.56, db=53.56, CAS ID=104418-68-0, METLIN ID=2565 ] 104418-68-0 12-Hydroxyergometrine - 387.1785 0.994 53.56 (386.1712, 1532.67)(387.1733, 858.0) FindByMolecularFeature C19 H23 N3 O3 1 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=48.01, db=48.01, Lipid ID=LMFA01060126, METLIN ID=74764 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid - 324.1973 0.825 48.01 (323.19, 4315.66)(324.1933, 1165.98) FindByMolecularFeature C18 H28 O5 1 LMFA01060126 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid [ C18 H32 O4, overall=58.41, db=58.41, Lipid ID=LMFA02000013, METLIN ID=74944 ] 12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid - 312.227 1.167 58.41 (311.2197, 3085.04)(312.2254, 728.03) FindByMolecularFeature C18 H32 O4 1 LMFA02000013 13,14-dihydro-15-keto-tetranor PGF1? 13,14-dihydro-15-keto-tetranor PGF1? [ C16 H28 O5, overall=71.49, db=71.49, CAS ID=24379-94-0, METLIN ID=2294 ] 24379-94-0 13,14-dihydro-15-keto-tetranor PGF1? - 360.2135 1.82 71.49 (359.2062, 2263.24)(360.2093, 578.88) FindByMolecularFeature C16 H28 O5 1 1315.7689@5.686 1315.7689@5.686 - 1315.7689 5.686 (1314.7642, 1313.93)(1360.7599, 837.65) FindByMolecularFeature 1 1318.5369@2.304 1318.5369@2.304 - 1318.5369 2.304 (1317.5295, 992.54)(1318.5364, 798.15)(1319.5256, 1087.22) FindByMolecularFeature 1 1319.0397@2.198 1319.0397@2.198 - 1319.0397 2.198 (1318.0325, 927.31)(1319.0295, 1125.01)(1320.0284, 855.83) FindByMolecularFeature 1 132.0142@2.148 132.0142@2.148 - 132.0142 2.148 (131.007, 2615.31)(132.0094, 1049.9)(133.012, 1032.56) FindByMolecularFeature 1 1320.1102@5.7 1320.1102@5.7 - 1320.1102 5.7 (1319.103, 1264.12)(1320.0972, 789.63) FindByMolecularFeature 1 1320.5303@2.321 1320.5303@2.321 - 1320.5303 2.321 (1319.523, 1521.05)(1320.5281, 1504.48)(1321.5289, 1307.96) FindByMolecularFeature 1 1322.0302@2.381 1322.0302@2.381 - 1322.0302 2.381 (1321.023, 1535.04)(1322.0312, 798.67)(1323.024, 803.39) FindByMolecularFeature 1 1324.4486@5.671 1324.4486@5.671 - 1324.4486 5.671 (1359.4213, 2015.39)(1360.4253, 750.94)(1323.4364, 934.18) FindByMolecularFeature 1 1328.0339@2.192 1328.0339@2.192 - 1328.0339 2.192 (1327.0325, 845.74)(1328.0302, 876.34)(1387.0435, 727.02)(1373.0305, 1118.32) FindByMolecularFeature 1 1329.0336@2.305 1329.0336@2.305 - 1329.0336 2.305 (1328.0264, 681.07)(1329.0286, 844.03)(1330.0262, 808.1) FindByMolecularFeature 1 1329.2427@2.321 1329.2427@2.321 - 1329.2427 2.321 (1328.2354, 807.32)(1329.2344, 900.3)(1330.2302, 653.68)(1331.2449, 650.65) FindByMolecularFeature 1 133.9081@2.153 133.9081@2.153 - 133.9081 2.153 (132.9006, 5226.71)(178.9072, 1024.94) FindByMolecularFeature 1 133.9083@2.461 133.9083@2.461 - 133.9083 2.461 (132.901, 5341.08)(133.9067, 658.86) FindByMolecularFeature 1 133.9523@2.329 133.9523@2.329 - 133.9523 2.329 (132.9456, 757.52)(178.9503, 1791.85) FindByMolecularFeature 1 1330.0361@2.308 1330.0361@2.308 - 1330.0361 2.308 (1329.0312, 750.36)(1330.0283, 1138.53)(1375.0317, 869.59) FindByMolecularFeature 1 1333.4688@5.774 1333.4688@5.774 - 1333.4688 5.774 (1332.4617, 926.64)(1333.4617, 583.11)(1334.4749, 547.04)(1392.4705, 1052.71)(1378.4775, 545.19)(1379.448, 884.7) FindByMolecularFeature 1 1338.2665@5.698 1338.2665@5.698 - 1338.2665 5.698 (1337.2592, 1612.87)(1338.2573, 978.01) FindByMolecularFeature 1 1341.4635@5.77 1341.4635@5.77 - 1341.4635 5.77 (1340.4563, 1107.55)(1341.4447, 721.78)(1342.4563, 894.23) FindByMolecularFeature 1 1344.0479@2.178 1344.0479@2.178 - 1344.0479 2.178 (1343.0405, 793.22)(1344.035, 657.34)(1345.0334, 978.57) FindByMolecularFeature 1 1344.539@2.27 1344.539@2.27 - 1344.539 2.27 (1343.5317, 1020.0)(1344.5314, 1103.76)(1345.5288, 1007.91) FindByMolecularFeature 1 1347.0386@2.328 1347.0386@2.328 - 1347.0386 2.328 (1346.03, 1230.69)(1392.0385, 812.39)(1393.0266, 893.13)(1394.035, 568.14) FindByMolecularFeature 1 135.8882@1.189 135.8882@1.189 - 135.8882 1.189 (134.881, 27842.28)(135.8839, 709.17)(136.8801, 8684.41)(137.8826, 366.6) FindByMolecularFeature 1 135.8937@1.192 135.8937@1.192 - 135.8937 1.192 (134.8864, 29306.69)(135.8887, 1896.8) FindByMolecularFeature 1 135.9693@7.244 135.9693@7.244 - 135.9693 7.244 (134.9608, 1387.35)(306.9091, 1899.81) FindByMolecularFeature 1 1351.7808@5.716 1351.7808@5.716 - 1351.7808 5.716 (1386.7513, 1544.1)(1387.7504, 886.54)(1350.7708, 937.04) FindByMolecularFeature 1 1353.0405@2.243 1353.0405@2.243 - 1353.0405 2.243 (1352.0316, 910.78)(1398.0396, 1003.98)(1399.0369, 1366.4) FindByMolecularFeature 1 1356.4603@5.768 1356.4603@5.768 - 1356.4603 5.768 (1391.4358, 717.16)(1392.4305, 628.66)(1393.4423, 627.0)(1355.4465, 685.09)(1356.4377, 1003.0)(1357.4348, 1353.86)(1358.4419, 895.14)(1401.4568, 675.02) FindByMolecularFeature 1 1357.4427@5.774 1357.4427@5.774 - 1357.4427 5.774 (1356.4355, 542.02)(1357.4336, 1032.63)(1358.4478, 715.03) FindByMolecularFeature 1 136.9782@0.753 136.9782@0.753 - 136.9782 0.753 (135.9709, 9685.94)(136.9749, 590.87) FindByMolecularFeature 1 137.8991@1.127 137.8991@1.127 - 137.8991 1.127 (136.8918, 14212.13)(137.8925, 2430.17) FindByMolecularFeature 1 1370.1105@5.691 1370.1105@5.691 - 1370.1105 5.691 (1405.0809, 1786.52)(1369.0996, 957.43) FindByMolecularFeature 1 1371.0457@2.245 1371.0457@2.245 - 1371.0457 2.245 (1370.0385, 1176.57)(1371.0267, 1251.35)(1372.0298, 1106.49) FindByMolecularFeature 1 1371.541@2.2 1371.541@2.2 - 1371.541 2.2 (1370.5337, 1019.52)(1371.538, 1226.38)(1372.5352, 1135.82) FindByMolecularFeature 1 1375.038@2.213 1375.038@2.213 - 1375.038 2.213 (1374.0302, 874.14)(1375.0277, 1065.82)(1420.0382, 759.49) FindByMolecularFeature 1 1379.5457@2.237 1379.5457@2.237 - 1379.5457 2.237 (1378.5425, 794.01)(1424.5417, 1332.27)(1425.5358, 1462.67)(1426.5385, 1160.75) FindByMolecularFeature 1 1380.5419@2.179 1380.5419@2.179 - 1380.5419 2.179 (1379.535, 943.29)(1380.5419, 861.66)(1425.5398, 1074.83)(1426.5383, 1048.04) FindByMolecularFeature 1 1382.5334@2.275 1382.5334@2.275 - 1382.5334 2.275 (1381.5259, 771.3)(1427.5317, 932.21)(1428.5355, 539.6)(1429.5304, 954.9) FindByMolecularFeature 1 1383.7573@5.688 1383.7573@5.688 - 1383.7573 5.688 (1382.7515, 1232.47)(1428.7509, 995.49) FindByMolecularFeature 1 1384.8167@2.327 1384.8167@2.327 - 1384.8167 2.327 (1383.8093, 932.0)(1384.79, 900.02)(1385.7883, 1105.47)(1386.7961, 601.22) FindByMolecularFeature 1 1387.0433@2.219 1387.0433@2.219 - 1387.0433 2.219 (1386.0364, 922.32)(1387.0414, 810.28)(1432.0413, 898.03)(1433.0393, 848.78) FindByMolecularFeature 1 1388.0977@5.692 1388.0977@5.692 - 1388.0977 5.692 (1387.0905, 1383.19)(1388.0808, 749.89) FindByMolecularFeature 1 139.9729@13.424 139.9729@13.424 - 139.9729 13.424 (278.9413, 1668.36)(138.9644, 1052.55) FindByMolecularFeature 1 1392.0668@2.207 1392.0668@2.207 - 1392.0668 2.207 (1427.0374, 1416.27)(1428.0399, 1119.37)(1429.0385, 1191.93)(1391.0544, 621.94)(1392.0399, 516.09) FindByMolecularFeature 1 1394.042@2.21 1394.042@2.21 - 1394.042 2.21 (1393.0347, 1012.4)(1394.0399, 602.79)(1395.0372, 593.99) FindByMolecularFeature 1 1397.0438@2.35 1397.0438@2.35 - 1397.0438 2.35 (1396.0366, 559.34)(1397.0428, 860.27)(1398.0366, 887.75) FindByMolecularFeature 1 1397.0483@2.198 1397.0483@2.198 - 1397.0483 2.198 (1396.0411, 803.02)(1397.034, 1007.11)(1398.029, 964.53) FindByMolecularFeature 1 1398.5469@2.188 1398.5469@2.188 - 1398.5469 2.188 (1397.5397, 1190.4)(1398.5385, 938.43)(1399.5345, 1559.12)(1400.5314, 1017.83)(1401.5345, 994.71) FindByMolecularFeature 1 1399.5428@2.347 1399.5428@2.347 - 1399.5428 2.347 (1398.5355, 921.34)(1399.5323, 943.53)(1400.5306, 1584.16) FindByMolecularFeature 1 1400.5414@2.218 1400.5414@2.218 - 1400.5414 2.218 (1399.534, 1634.65)(1400.5316, 1004.67)(1401.5331, 896.73) FindByMolecularFeature 1 1405.753@5.676 1405.753@5.676 - 1405.753 5.676 (1404.7458, 4359.6)(1405.7454, 1370.19) FindByMolecularFeature 1 1406.4211@5.685 1406.4211@5.685 - 1406.4211 5.685 (1405.4138, 1762.2)(1406.3905, 713.38) FindByMolecularFeature 1 141.887@2.117 141.887@2.117 - 141.887 2.117 (176.8568, 2488.89)(140.8792, 1168.67) FindByMolecularFeature 1 1410.7943@2.32 1410.7943@2.32 - 1410.7943 2.32 (1409.787, 977.1)(1410.7863, 1182.35)(1411.7836, 1295.28) FindByMolecularFeature 1 1410.8059@2.169 1410.8059@2.169 - 1410.8059 2.169 (1409.7986, 758.09)(1410.7896, 896.46)(1411.7849, 979.97)(1412.7935, 830.38) FindByMolecularFeature 1 1411.0485@2.163 1411.0485@2.163 - 1411.0485 2.163 (1410.0413, 515.23)(1411.0413, 687.42)(1412.0432, 925.59)(1413.0371, 568.97)(1414.0377, 1022.27) FindByMolecularFeature 1 1411.7917@2.257 1411.7917@2.257 - 1411.7917 2.257 (1410.7844, 868.71)(1411.7854, 1082.82)(1412.7963, 1081.46) FindByMolecularFeature 1 1414.2881@2.325 1414.2881@2.325 - 1414.2881 2.325 (1413.2808, 1849.66)(1414.2725, 1249.2)(1415.2646, 1310.87) FindByMolecularFeature 1 1414.7972@2.355 1414.7972@2.355 - 1414.7972 2.355 (1413.7899, 1218.38)(1414.79, 1144.37) FindByMolecularFeature 1 1415.4331@5.693 1415.4331@5.693 - 1415.4331 5.693 (1450.4038, 1558.64)(1414.4214, 910.85) FindByMolecularFeature 1 1415.8469@2.369 1415.8469@2.369 - 1415.8469 2.369 (1414.8397, 964.43)(1415.842, 1035.98)(1416.8486, 1169.49)(1417.8538, 693.69) FindByMolecularFeature 1 1416.2828@2.324 1416.2828@2.324 - 1416.2828 2.324 (1415.2755, 1052.61)(1416.2693, 819.98)(1417.243, 828.99) FindByMolecularFeature 1 1417.2643@2.333 1417.2643@2.333 - 1417.2643 2.333 (1416.2571, 939.6)(1417.241, 1066.28)(1418.2167, 731.6) FindByMolecularFeature 1 1419.7523@1.127 1419.7523@1.127 - 1419.7523 1.127 (1418.745, 1558.49)(1419.7511, 755.65) FindByMolecularFeature 1 142.9433@1.248 142.9433@1.248 - 142.9433 1.248 (141.9357, 2475.65)(201.9572, 9050.27)(202.9562, 2171.2)(203.9446, 2210.62) FindByMolecularFeature 1 1425.0446@2.206 1425.0446@2.206 - 1425.0446 2.206 (1424.0393, 1231.38)(1425.0352, 1022.61)(1426.0363, 1274.12)(1470.0365, 768.09) FindByMolecularFeature 1 1425.5437@2.313 1425.5437@2.313 - 1425.5437 2.313 (1424.5365, 885.76)(1425.533, 1400.72)(1426.535, 1231.51) FindByMolecularFeature 1 1426.0458@2.171 1426.0458@2.171 - 1426.0458 2.171 (1425.0386, 883.58)(1426.0425, 1415.49) FindByMolecularFeature 1 1426.2893@2.386 1426.2893@2.386 - 1426.2893 2.386 (1425.282, 858.22)(1426.2836, 1110.34)(1427.2635, 746.14) FindByMolecularFeature 1 1426.2931@2.199 1426.2931@2.199 - 1426.2931 2.199 (1425.2859, 531.93)(1426.2592, 1004.06)(1427.2799, 869.33) FindByMolecularFeature 1 1426.5428@2.252 1426.5428@2.252 - 1426.5428 2.252 (1425.5356, 1392.76)(1426.5295, 1222.17) FindByMolecularFeature 1 1427.0438@2.261 1427.0438@2.261 - 1427.0438 2.261 (1426.0366, 1658.57)(1427.0343, 1582.91)(1428.0398, 751.4) FindByMolecularFeature 1 1428.0417@2.173 1428.0417@2.173 - 1428.0417 2.173 (1427.0345, 1228.15)(1428.0374, 913.34)(1429.0343, 1037.11) FindByMolecularFeature 1 1428.5411@2.253 1428.5411@2.253 - 1428.5411 2.253 (1427.5339, 1170.92)(1428.5334, 649.39)(1429.5405, 592.71) FindByMolecularFeature 1 1429.0388@2.381 1429.0388@2.381 - 1429.0388 2.381 (1428.0315, 1318.95)(1429.031, 1435.01)(1430.039, 989.38) FindByMolecularFeature 1 1432.6813@1.013 1432.6813@1.013 - 1432.6813 1.013 (1431.6741, 2044.17)(1432.6776, 1678.98)(1433.6833, 1465.15)(1434.6836, 552.51) FindByMolecularFeature 1 1433.4198@5.686 1433.4198@5.686 - 1433.4198 5.686 (1432.4125, 2012.67)(1433.4199, 628.17) FindByMolecularFeature 1 1439.746@5.678 1439.746@5.678 - 1439.746 5.678 (1438.7386, 2016.54)(1439.7415, 835.39) FindByMolecularFeature 1 1451.7401@5.683 1451.7401@5.683 - 1451.7401 5.683 (1450.7362, 1517.92)(1496.7318, 1011.5) FindByMolecularFeature 1 1460.712@1.105 1460.712@1.105 - 1460.712 1.105 (1459.7047, 1299.94)(1460.7087, 1161.19)(1461.7054, 944.6) FindByMolecularFeature 1 1461.0897@5.696 1461.0897@5.696 - 1461.0897 5.696 (1496.0607, 1372.02)(1460.0758, 760.47) FindByMolecularFeature 1 147.9308@6.937 147.9308@6.937 - 147.9308 6.937 (340.86, 1202.14)(146.9233, 963.05) FindByMolecularFeature 1 1473.7418@5.672 1473.7418@5.672 - 1473.7418 5.672 (1472.7346, 3908.29)(1473.7358, 1395.86) FindByMolecularFeature 1 1477.4069@5.778 1477.4069@5.778 - 1477.4069 5.778 (1476.3995, 652.25)(1477.4128, 630.18)(1478.4, 559.03)(1479.3766, 539.91) FindByMolecularFeature 1 1480.7474@5.7 1480.7474@5.7 - 1480.7474 5.7 (1479.7401, 1325.02)(1480.7368, 1264.56) FindByMolecularFeature 1 1487.7596@5.707 1487.7596@5.707 - 1487.7596 5.707 (1522.7308, 1994.97)(1523.7273, 1225.38)(1486.747, 943.81)(1487.739, 772.1) FindByMolecularFeature 1 1519.7325@5.705 1519.7325@5.705 - 1519.7325 5.705 (1518.7252, 1449.94)(1519.7087, 866.39) FindByMolecularFeature 1 1522.7362@1.01 1522.7362@1.01 - 1522.7362 1.01 (1521.7289, 1593.93)(1522.73, 1407.98)(1523.7334, 996.88) FindByMolecularFeature 1 1528.743@5.675 1528.743@5.675 - 1528.743 5.675 (1563.7162, 1611.1)(1564.7122, 600.65)(1565.7301, 587.27)(1527.731, 1218.99) FindByMolecularFeature 1 1542.0586@5.706 1542.0586@5.706 - 1542.0586 5.706 (1541.0529, 1525.22)(1587.052, 682.61) FindByMolecularFeature 1 155.9528@1.846 155.9528@1.846 - 155.9528 1.846 (154.9456, 3212.82)(155.9486, 810.23) FindByMolecularFeature 1 156.873@2.523 156.873@2.523 - 156.873 2.523 (155.8657, 10031.83)(156.866, 1703.49)(157.863, 1525.28) FindByMolecularFeature 1 1569.3956@5.695 1569.3956@5.695 - 1569.3956 5.695 (1568.3884, 1486.12)(1569.3833, 1135.77) FindByMolecularFeature 1 158.0038@1.114 158.0038@1.114 - 158.0038 1.114 (156.9966, 3315.8)(158.0076, 1124.43) FindByMolecularFeature 1 159.8524@2.348 159.8524@2.348 - 159.8524 2.348 (158.8451, 3921.26)(159.8515, 391.04)(160.8422, 3509.71) FindByMolecularFeature 1 15-HETE-G -1.35 15-HETE-G [ C23 H38 O5, overall=61.37, db=61.37, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G -1.35 - 440.2787 1.35 61.37 (439.2714, 2515.8)(440.2749, 1011.32) FindByMolecularFeature C23 H38 O5 1 LMGL01010030 15-HETE-G -1.408 15-HETE-G [ C23 H38 O5, overall=59.47, db=59.47, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G -1.408 - 440.2768 1.408 59.47 (439.2695, 2116.19)(440.272, 945.7) FindByMolecularFeature C23 H38 O5 1 LMGL01010030 1609.7174@5.676 1609.7174@5.676 - 1609.7174 5.676 (1608.7101, 2884.13)(1609.712, 959.51) FindByMolecularFeature 1 1619.3981@5.688 1619.3981@5.688 - 1619.3981 5.688 (1654.3691, 1614.33)(1618.3864, 890.36) FindByMolecularFeature 1 1642.0564@5.707 1642.0564@5.707 - 1642.0564 5.707 (1677.0269, 1572.02)(1641.047, 966.52) FindByMolecularFeature 1 1643.7104@5.697 1643.7104@5.697 - 1643.7104 5.697 (1642.7031, 1660.36)(1643.705, 764.46) FindByMolecularFeature 1 1655.3733@5.691 1655.3733@5.691 - 1655.3733 5.691 (1654.3661, 1351.21)(1655.3668, 739.32) FindByMolecularFeature 1 1664.7155@5.704 1664.7155@5.704 - 1664.7155 5.704 (1663.7083, 1413.4)(1664.7019, 912.61) FindByMolecularFeature 1 16-Feruloyloxypalmitate 16-Feruloyloxypalmitate [ C26 H40 O6, overall=58.40, db=58.40, KEGG ID=C18217, METLIN ID=72077 ] 16-Feruloyloxypalmitate - 448.2814 1.47 58.4 C18217 (447.2734, 807.14)(507.2955, 1870.09)(508.2987, 1040.9) FindByMolecularFeature C26 H40 O6 1 177.8448@2.362 177.8448@2.362 - 177.8448 2.362 (176.8375, 3938.75)(177.8493, 1369.5)(178.8343, 1063.19) FindByMolecularFeature 1 177.8646@2.446 177.8646@2.446 - 177.8646 2.446 (176.8573, 1510.93)(177.8589, 318.42)(178.8588, 690.35) FindByMolecularFeature 1 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone [ C22 H28 O3, overall=67.44, db=67.44, KEGG ID=C15090, METLIN ID=70583 ] 17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502 - 340.2069 2.502 67.44 C15090 (339.1997, 30319.34)(340.2029, 7499.75)(341.2006, 2670.88) FindByMolecularFeature C22 H28 O3 1 17-hydroxyandrostane-3-glucuronide -1.257 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=46.10, db=46.10, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -1.257 - 514.2789 1.257 46.1 C03033 (513.2716, 1727.87)(514.2749, 730.12)(515.2683, 1898.65) FindByMolecularFeature C25 H40 O8 1 HMDB10359 17-hydroxyandrostane-3-glucuronide -2.176 17-hydroxyandrostane-3-glucuronide [ C25 H40 O8, overall=68.42, db=68.42, CAS ID=65535-18-4, KEGG ID=C03033, METLIN ID=61673, HMP ID=HMDB10359 ] 65535-18-4 17-hydroxyandrostane-3-glucuronide -2.176 - 468.272 2.176 68.42 C03033 (467.2648, 2172.81)(468.2688, 828.89) FindByMolecularFeature C25 H40 O8 1 HMDB10359 17-trifluoromethylphenyl trinor PGF2? methyl ester 17-trifluoromethylphenyl trinor PGF2? methyl ester [ C25 H33 F3 O5, overall=77.84, db=77.84, CAS ID=195503-20-9, METLIN ID=64694 ] 195503-20-9 17-trifluoromethylphenyl trinor PGF2? methyl ester - 470.2289 1.182 77.84 (469.2216, 3790.33)(470.2262, 1063.58) FindByMolecularFeature C25 H33 F3 O5 1 180.8916@7.642 180.8916@7.642 - 180.8916 7.642 (179.8843, 3764.75)(180.8838, 658.8) FindByMolecularFeature 1 183.8737@2.365 183.8737@2.365 - 183.8737 2.365 (182.8668, 1725.08)(228.8713, 838.53) FindByMolecularFeature 1 18-Oxocortisol 18-Oxocortisol [ C21 H28 O6, overall=49.58, db=49.58, Lipid ID=LMST02030194, METLIN ID=57882 ] 18-Oxocortisol - 376.1902 1.118 49.58 (375.183, 1796.09)(376.1874, 816.6) FindByMolecularFeature C21 H28 O6 1 LMST02030194 18-oxo-Resolvin E1 -1.349 18-oxo-Resolvin E1 [ C20 H28 O5, overall=64.37, db=64.37, Lipid ID=LMFA03070044, METLIN ID=75044 ] 18-oxo-Resolvin E1 -1.349 - 348.193 1.349 64.37 (347.1857, 1702.1)(348.1887, 600.13) FindByMolecularFeature C20 H28 O5 1 LMFA03070044 192.824@2.09 192.824@2.09 - 192.824 2.09 (191.8167, 9304.02)(192.8166, 1550.84)(193.8138, 24928.28)(194.8142, 1225.28) FindByMolecularFeature 1 192.824@2.159 192.824@2.159 - 192.824 2.159 (191.8167, 7174.46)(192.8166, 1456.08)(193.814, 21492.63)(194.8144, 980.65) FindByMolecularFeature 1 192.8242@2.349 192.8242@2.349 - 192.8242 2.349 (191.8169, 9203.02)(192.8172, 1621.96)(193.8139, 22248.03)(194.8136, 1979.12)(195.8109, 8523.51)(196.8109, 1479.28) FindByMolecularFeature 1 195.9134@0.917 195.9134@0.917 - 195.9134 0.917 (194.9061, 2309.64)(195.9064, 530.02) FindByMolecularFeature 1 196.8182@2.395 196.8182@2.395 - 196.8182 2.395 (195.8109, 10464.35)(196.8111, 2435.54)(197.8079, 5439.79) FindByMolecularFeature 1 197.9118@6.648 197.9118@6.648 - 197.9118 6.648 (196.9045, 3414.83)(197.9064, 965.14) FindByMolecularFeature 1 197.9727@3.097 197.9727@3.097 - 197.9727 3.097 (196.9654, 2999.07)(197.9597, 1007.35) FindByMolecularFeature 1 199.0823@5.955 199.0823@5.955 - 199.0823 5.955 (198.075, 2282.89)(199.0708, 746.67) FindByMolecularFeature 1 19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate 19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate [ C19 H28 O6 S, overall=70.76, db=70.76, CAS ID=, METLIN ID=4096 ] 19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate - 444.1817 0.945 70.76 (443.1744, 3805.98)(444.1788, 752.7) FindByMolecularFeature C19 H28 O6 S 1 1'-Acetoxyeugenol acetate -1.572 1'-Acetoxyeugenol acetate [ C14 H16 O5, overall=36.46, db=36.46, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ] 53890-24-7 1'-Acetoxyeugenol acetate -1.572 - 264.0983 1.572 36.46 C10427 (263.0907, 2070.59)(309.0974, 787.05) FindByMolecularFeature C14 H16 O5 1 1-Caffeoyl-beta-D-glucose 1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=78.02, db=78.02, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ] 14364-08-0 1-Caffeoyl-beta-D-glucose - 342.0946 1.498 78.02 C10433 (341.0873, 6445.45)(342.0904, 1386.25) FindByMolecularFeature C15 H18 O9 1 1-Caffeoyl-beta-D-glucose -1.53 1-Caffeoyl-beta-D-glucose [ C15 H18 O9, overall=81.86, db=81.86, CAS ID=14364-08-0, KEGG ID=C10433, METLIN ID=68323 ] 14364-08-0 1-Caffeoyl-beta-D-glucose -1.53 - 342.0943 1.53 81.86 C10433 (341.087, 6716.15)(342.0906, 1226.18) FindByMolecularFeature C15 H18 O9 1 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate [ C7 H17 N4 O7 P, overall=52.28, db=52.28, KEGG ID=C04812, METLIN ID=66261 ] 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate - 360.1054 6.054 52.28 C04812 (359.0981, 2374.9)(360.0974, 922.65) FindByMolecularFeature C7 H17 N4 O7 P 1 1H-Imidazole-4-methanol 1H-Imidazole-4-methanol [ C4 H6 N2 O, overall=41.70, db=41.70, CAS ID=822-55-9, KEGG ID=C05562, METLIN ID=66321 ] 822-55-9 1H-Imidazole-4-methanol - 98.0472 5.682 41.7 C05562 (241.0933, 1532.75)(97.0396, 1144.76) FindByMolecularFeature C4 H6 N2 O 1 1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI) 1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI) [ C19 H21 N O S, overall=57.53, db=57.53, CAS ID=42046-35-5, METLIN ID=2432 ] 42046-35-5 1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI) - 311.1365 1.477 57.53 (310.1292, 1669.7)(311.1244, 513.67) FindByMolecularFeature C19 H21 N O S 1 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile [ C20 H13 Cl N2, overall=37.42, db=37.42, CAS ID=94546-56-2, KEGG ID=C14893, METLIN ID=70396 ] 94546-56-2 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile - 316.0789 2.145 37.42 C14893 (351.0487, 1207.24)(315.0713, 1283.38) FindByMolecularFeature C20 H13 Cl N2 1 2-(beta-D-Glucosyl)-sn-glycerol 2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=46.31, db=46.31, KEGG ID=C11546, METLIN ID=69092 ] 2-(beta-D-Glucosyl)-sn-glycerol - 254.0992 4.326 46.31 C11546 (253.0912, 2040.92)(299.0978, 2617.26) FindByMolecularFeature C9 H18 O8 1 2-(beta-D-Glucosyl)-sn-glycerol -3.586 2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=40.37, db=40.37, KEGG ID=C11546, METLIN ID=69092 ] 2-(beta-D-Glucosyl)-sn-glycerol -3.586 - 254.1 3.586 40.37 C11546 (289.0705, 1451.38)(253.0915, 1927.84)(299.0978, 1039.89) FindByMolecularFeature C9 H18 O8 1 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=55.62, db=55.62, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ] 12/8/4329 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904 - 317.9547 5.904 55.62 C14714 (316.9475, 5247.1)(317.9505, 600.79) FindByMolecularFeature C14 H10 Cl4 1 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane [ C14 H10 Cl4, overall=50.41, db=50.41, CAS ID=4329-12-8, KEGG ID=C14714, METLIN ID=70283 ] 12/8/4329 2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016 - 317.9549 6.016 50.41 C14714 (316.9477, 5370.99)(317.9525, 671.68) FindByMolecularFeature C14 H10 Cl4 1 2-(N-morpholino)ethanesulfonic acid -3.325 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=63.53, db=63.53, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid -3.325 - 241.0623 3.325 63.53 (240.055, 2992.78)(241.0588, 545.0) FindByMolecularFeature C6 H13 N O4 S 1 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile [ C16 H12 Cl N O, overall=48.15, db=48.15, KEGG ID=C14936, METLIN ID=70438 ] 2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile - 269.0588 2.251 48.15 C14936 (268.0515, 2735.64)(269.065, 960.05) FindByMolecularFeature C16 H12 Cl N O 1 2,3',4,4',5'-Pentachlorobiphenyl 2,3',4,4',5'-Pentachlorobiphenyl [ C12 H5 Cl5, overall=54.79, db=54.79, CAS ID=65510-44-3, KEGG ID=C18119, METLIN ID=72046 ] 65510-44-3 2,3',4,4',5'-Pentachlorobiphenyl - 369.8913 1.6 54.79 C18119 (368.8841, 3291.5)(369.8853, 622.36)(370.8805, 1244.01) FindByMolecularFeature C12 H5 Cl5 1 2',3',5'-triacetyl-5-Azacytidine -3.229 2',3',5'-triacetyl-5-Azacytidine [ C14 H18 N4 O8, overall=42.97, db=42.97, CAS ID=10302-78-0, METLIN ID=64819 ] 10302-78-0 2',3',5'-triacetyl-5-Azacytidine -3.229 - 370.1145 3.229 42.97 (369.1073, 5683.13)(370.1171, 312.59) FindByMolecularFeature C14 H18 N4 O8 1 2,3-di-0-hexanoyl-alpha-glucopyranose 2,3-di-0-hexanoyl-alpha-glucopyranose [ C18 H32 O8, overall=71.08, db=71.08, Lipid ID=LMSL05000001, METLIN ID=53893 ] 2,3-di-0-hexanoyl-alpha-glucopyranose - 376.2097 2.151 71.08 (375.2024, 4093.17)(376.2049, 1176.59) FindByMolecularFeature C18 H32 O8 1 LMSL05000001 2,3-Dihydroxy-6,7-Dichloroquinoxaline 2,3-Dihydroxy-6,7-Dichloroquinoxaline [ C8 H4 Cl2 N2 O2, overall=47.18, db=47.18, CAS ID=25983-13-5, METLIN ID=43902 ] 25983-13-5 2,3-Dihydroxy-6,7-Dichloroquinoxaline - 229.9652 5.779 47.18 (264.9347, 3011.13)(228.9562, 735.0) FindByMolecularFeature C8 H4 Cl2 N2 O2 1 2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421 2,3-Dihydroxy-6,7-Dichloroquinoxaline [ C8 H4 Cl2 N2 O2, overall=56.11, db=56.11, CAS ID=25983-13-5, METLIN ID=43902 ] 25983-13-5 2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421 - 229.9675 13.421 56.11 (228.9602, 4844.03)(229.9609, 1178.08)(230.9565, 2432.01)(231.9559, 774.5) FindByMolecularFeature C8 H4 Cl2 N2 O2 1 2,3-Dinor-6-keto-prostaglandin F1 a 2,3-Dinor-6-keto-prostaglandin F1 a [ C18 H30 O6, overall=51.35, db=51.35, METLIN ID=58112, HMP ID=HMDB02277 ] 2,3-Dinor-6-keto-prostaglandin F1 a - 342.2077 2.402 51.35 (341.2005, 3765.72)(342.2016, 968.06) FindByMolecularFeature C18 H30 O6 1 HMDB02277 2,4-Diamino-6,7-dimethoxyquinazoline 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=78.82, db=78.82, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline - 220.095 5.686 78.82 (219.0891, 1909.68)(279.1086, 11041.34)(280.1109, 1682.81) FindByMolecularFeature C10 H12 N4 O2 1 2,4-DP -2.835 2,4-DP [ C9 H8 Cl2 O3, overall=49.24, db=49.24, CAS ID=120-36-5, KEGG ID=C11020, METLIN ID=68777 ] 120-36-5 2,4-DP -2.835 - 279.9883 2.835 49.24 C11020 (278.9811, 10488.82)(279.9831, 2053.66)(280.9805, 1069.53) FindByMolecularFeature C9 H8 Cl2 O3 1 2',5'-Dichloro-2-biphenylol -0.928 2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=55.25, db=55.25, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ] 53905-30-9 2',5'-Dichloro-2-biphenylol -0.928 - 237.9942 0.928 55.25 C14736 (236.9869, 6163.49)(237.9906, 991.78) FindByMolecularFeature C12 H8 Cl2 O 1 2',5'-Dichloro-2-biphenylol -2.301 2',5'-Dichloro-2-biphenylol [ C12 H8 Cl2 O, overall=47.53, db=47.53, CAS ID=53905-30-9, KEGG ID=C14736, METLIN ID=70295 ] 53905-30-9 2',5'-Dichloro-2-biphenylol -2.301 - 237.9946 2.301 47.53 C14736 (236.9878, 1313.16)(282.9923, 1143.66) FindByMolecularFeature C12 H8 Cl2 O 1 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=60.99, db=60.99, METLIN ID=42877 ] 2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29 - 424.2816 1.29 60.99 (423.2743, 2239.11)(424.2775, 969.22) FindByMolecularFeature C24 H40 O6 1 200.8126@2.169 200.8126@2.169 - 200.8126 2.169 (199.8053, 4660.2)(200.8007, 514.68)(201.8026, 1174.18) FindByMolecularFeature 1 200.8216@1.028 200.8216@1.028 - 200.8216 1.028 (199.8143, 4077.01)(200.8161, 717.87)(201.8121, 1366.64) FindByMolecularFeature 1 200.8885@0.771 200.8885@0.771 - 200.8885 0.771 (199.8813, 36809.68)(200.8745, 9319.6)(201.8756, 3252.16) FindByMolecularFeature 1 201.8662@0.969 201.8662@0.969 - 201.8662 0.969 (200.8589, 7081.63)(201.8592, 1618.62) FindByMolecularFeature 1 201.8662@1.383 201.8662@1.383 - 201.8662 1.383 (200.8589, 6005.97)(201.8591, 1632.58) FindByMolecularFeature 1 201.8663@1.788 201.8663@1.788 - 201.8663 1.788 (200.859, 2536.48)(201.8583, 1053.7) FindByMolecularFeature 1 201.8663@1.99 201.8663@1.99 - 201.8663 1.99 (200.859, 4723.99)(201.8591, 1177.55) FindByMolecularFeature 1 201.8664@1.757 201.8664@1.757 - 201.8664 1.757 (200.8592, 2717.83)(201.8589, 1107.14) FindByMolecularFeature 1 202-791 202-791 [ C17 H18 N4 O5, overall=57.87, db=57.87, CAS ID=101342-80-7, KEGG ID=C13762, METLIN ID=69691 ] 101342-80-7 202-791 - 358.1291 3.106 57.87 C13762 (357.1219, 3343.03)(358.1257, 1115.05) FindByMolecularFeature C17 H18 N4 O5 1 203.9365@5.681 203.9365@5.681 - 203.9365 5.681 (202.9293, 2959.82)(203.9316, 790.12) FindByMolecularFeature 1 208.8433@2.093 208.8433@2.093 - 208.8433 2.093 (207.8366, 2514.2)(267.8542, 694.07) FindByMolecularFeature 1 217.9522@0.915 217.9522@0.915 - 217.9522 0.915 (216.9449, 2519.09)(217.9504, 1013.26) FindByMolecularFeature 1 21-Hydroxydydrogesterone glucoronide 21-Hydroxydydrogesterone glucoronide [ C27 H36 O9, overall=77.09, db=77.09, CAS ID=, METLIN ID=2517 ] 21-Hydroxydydrogesterone glucoronide - 504.236 1.221 77.09 (503.2287, 2564.98)(504.2325, 822.94) FindByMolecularFeature C27 H36 O9 1 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol [ C27 H44 O4, overall=62.89, db=62.89, Lipid ID=LMST03020297, METLIN ID=42232 ] 22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol - 478.3287 1.168 62.89 (477.3214, 2415.22)(478.326, 1109.65) FindByMolecularFeature C27 H44 O4 1 LMST03020297 220.8531@2.148 220.8531@2.148 - 220.8531 2.148 (255.8224, 9997.03)(256.829, 619.73)(219.8459, 3933.38) FindByMolecularFeature 1 222.9356@2.004 222.9356@2.004 - 222.9356 2.004 (221.9283, 3220.16)(222.9244, 1298.12) FindByMolecularFeature 1 224.9074@2.447 224.9074@2.447 - 224.9074 2.447 (223.9001, 3481.37)(224.9003, 828.07) FindByMolecularFeature 1 225.0158@2.149 225.0158@2.149 - 225.0158 2.149 (224.0085, 1325.29)(225.0045, 756.26)(226.0052, 1699.61) FindByMolecularFeature 1 226.0829@1.101 226.0829@1.101 - 226.0829 1.101 (225.0756, 1742.16)(226.0772, 838.38)(227.0709, 1855.52) FindByMolecularFeature 1 235.8271@0.971 235.8271@0.971 - 235.8271 0.971 (234.8199, 3997.72)(235.8209, 534.74) FindByMolecularFeature 1 235.8271@1.347 235.8271@1.347 - 235.8271 1.347 (234.8198, 3849.43)(235.8198, 497.18)(236.8181, 1570.54) FindByMolecularFeature 1 235.8273@2.573 235.8273@2.573 - 235.8273 2.573 (234.82, 5061.07)(235.8211, 598.54) FindByMolecularFeature 1 235.996@0.919 235.996@0.919 - 235.996 0.919 (234.9888, 1754.93)(235.993, 534.05)(236.987, 1785.84) FindByMolecularFeature 1 239.9203@7.666 239.9203@7.666 - 239.9203 7.666 (238.913, 7185.42)(239.9126, 1844.56) FindByMolecularFeature 1 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol -1.181 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol [ C27 H42 F2 O3, overall=68.52, db=68.52, Lipid ID=LMST03020145, METLIN ID=42084 ] 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol -1.181 - 452.3101 1.181 68.52 (451.3028, 2186.27)(452.3047, 855.66) FindByMolecularFeature C27 H42 F2 O3 1 LMST03020145 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 [ C29 H46 F2 O2, overall=62.73, db=62.73, Lipid ID=LMST03020676, METLIN ID=42602 ] 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 - 524.3666 1.196 62.73 (523.3593, 2758.2)(524.3624, 892.57)(525.3728, 1197.61) FindByMolecularFeature C29 H46 F2 O2 1 LMST03020676 240.1143@1.717 240.1143@1.717 - 240.1143 1.717 (239.107, 2542.7)(240.1005, 857.01) FindByMolecularFeature 1 242.8683@0.77 242.8683@0.77 - 242.8683 0.77 (241.861, 2367.18)(242.8579, 1050.17)(243.8598, 1262.61) FindByMolecularFeature 1 249.9292@0.87 249.9292@0.87 - 249.9292 0.87 (248.9219, 4529.77)(249.9248, 1271.37) FindByMolecularFeature 1 256.8174@1.19 256.8174@1.19 - 256.8174 1.19 (255.8101, 7497.05)(256.8137, 751.96)(257.8082, 3773.55) FindByMolecularFeature 1 256.8296@1.125 256.8296@1.125 - 256.8296 1.125 (255.8223, 4755.93)(256.8233, 765.38)(257.8193, 6400.66) FindByMolecularFeature 1 256.8296@1.569 256.8296@1.569 - 256.8296 1.569 (255.8223, 8241.14)(256.8263, 870.53)(257.8191, 7293.86)(258.821, 610.57)(259.8164, 2653.77) FindByMolecularFeature 1 257.9921@1.674 257.9921@1.674 - 257.9921 1.674 (256.9848, 2206.34)(257.9771, 1221.71) FindByMolecularFeature 1 258.8149@1.189 258.8149@1.189 - 258.8149 1.189 (257.8076, 7553.21)(258.8099, 855.3)(259.8057, 1444.87) FindByMolecularFeature 1 258.8265@1.567 258.8265@1.567 - 258.8265 1.567 (257.8193, 8425.96)(258.8201, 773.73) FindByMolecularFeature 1 258.8266@2.386 258.8266@2.386 - 258.8266 2.386 (257.8193, 7718.44)(258.8325, 605.9)(259.8165, 4009.71) FindByMolecularFeature 1 263.9836@5.691 263.9836@5.691 - 263.9836 5.691 (262.9763, 1916.72)(263.9731, 638.1) FindByMolecularFeature 1 264.86@2.112 264.86@2.112 - 264.86 2.112 (263.8527, 4062.05)(264.8547, 1372.24)(265.8514, 2932.31) FindByMolecularFeature 1 26-Hydroxybrassinolide -1.552 26-Hydroxybrassinolide [ C28 H48 O7, overall=67.18, db=67.18, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide -1.552 - 496.3387 1.552 67.18 C19874 (495.3314, 1389.17)(496.3337, 608.02)(497.34, 930.62) FindByMolecularFeature C28 H48 O7 1 270.9479@1.249 270.9479@1.249 - 270.9479 1.249 (269.9406, 3491.16)(270.9486, 1170.49)(271.9387, 1636.2) FindByMolecularFeature 1 275.9651@7.227 275.9651@7.227 - 275.9651 7.227 (274.9578, 2597.23)(275.9574, 878.14) FindByMolecularFeature 1 278.8354@7.652 278.8354@7.652 - 278.8354 7.652 (277.8281, 2063.22)(278.8273, 1030.16) FindByMolecularFeature 1 279.9456@2.162 279.9456@2.162 - 279.9456 2.162 (278.9383, 1858.61)(279.9413, 862.07) FindByMolecularFeature 1 281.9459@13.319 281.9459@13.319 - 281.9459 13.319 (280.9386, 2083.7)(281.9386, 748.73)(282.9406, 858.73) FindByMolecularFeature 1 287.9766@2.139 287.9766@2.139 - 287.9766 2.139 (286.9693, 2286.99)(287.9828, 999.02) FindByMolecularFeature 1 292.9388@1.211 292.9388@1.211 - 292.9388 1.211 (291.9316, 1881.92)(292.9252, 1135.59) FindByMolecularFeature 1 293.9328@1.214 293.9328@1.214 - 293.9328 1.214 (292.9255, 2859.67)(293.9273, 888.67) FindByMolecularFeature 1 295.8388@7.707 295.8388@7.707 - 295.8388 7.707 (294.8315, 2838.84)(295.8314, 1082.99) FindByMolecularFeature 1 296.9371@1.017 296.9371@1.017 - 296.9371 1.017 (295.9299, 3323.38)(296.9317, 1132.53) FindByMolecularFeature 1 2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976 2-Amino-1,2-bis(p-chlorophenyl)ethanol [ C14 H13 Cl2 N O, overall=44.40, db=44.40, KEGG ID=C15427, METLIN ID=70896 ] 2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976 - 281.0352 0.976 44.4 C15427 (280.0279, 3751.63)(281.0327, 942.14) FindByMolecularFeature C14 H13 Cl2 N O 1 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine [ C13 H12 N4, overall=60.02, db=60.02, CAS ID=105650-23-5, KEGG ID=C16038, METLIN ID=71126 ] 105650-23-5 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727 - 284.1275 1.727 60.02 C16038 (283.1202, 2356.08)(284.1221, 880.42) FindByMolecularFeature C13 H12 N4 1 2-Amino-2-deoxyisochorismate -1.108 2-Amino-2-deoxyisochorismate [ C10 H11 N O5, overall=47.61, db=47.61, KEGG ID=C18054, METLIN ID=72009 ] 2-Amino-2-deoxyisochorismate -1.108 - 225.0631 1.108 47.61 C18054 (224.0564, 1611.14)(485.0936, 787.72) FindByMolecularFeature C10 H11 N O5 1 2-amino-4'-hydroxy-Propiophenone -1.113 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=47.57, db=47.57, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone -1.113 - 165.0787 1.113 47.57 (164.0718, 2497.13)(224.0908, 777.94)(210.0772, 727.74) FindByMolecularFeature C9 H11 N O2 1 2-Benzothiazolesulfonamide 2-Benzothiazolesulfonamide [ C7 H6 N2 O2 S2, overall=47.58, db=47.58, CAS ID=433-17-0, KEGG ID=C14181, METLIN ID=69856 ] 433-17-0 2-Benzothiazolesulfonamide - 213.9871 0.911 47.58 C14181 (426.9672, 1232.43)(212.9797, 2170.61) FindByMolecularFeature C7 H6 N2 O2 S2 1 2-bromopalmitaldehyde 2-bromopalmitaldehyde [ C16 H31 Br O, overall=41.13, db=41.13, Lipid ID=LMFA06000115, METLIN ID=46412 ] 2-bromopalmitaldehyde - 318.1579 2.418 41.13 (353.1292, 893.79)(317.15, 1672.86) FindByMolecularFeature C16 H31 Br O 1 LMFA06000115 2-Chloro-1,1,2-trifluoroethyl ethyl ether 2-Chloro-1,1,2-trifluoroethyl ethyl ether [ C4 H6 Cl F3 O, overall=49.95, db=49.95, CAS ID=310-71-4, KEGG ID=C14700, METLIN ID=70272 ] 310-71-4 2-Chloro-1,1,2-trifluoroethyl ethyl ether - 208.0101 1.312 49.95 C14700 (207.0028, 3604.65)(208.015, 699.22) FindByMolecularFeature C4 H6 Cl F3 O 1 2-Chloro-1,4-naphthoquinone 2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=43.11, db=43.11, CAS ID=1010-60-2, KEGG ID=C03753, METLIN ID=66036 ] 1010-60-2 2-Chloro-1,4-naphthoquinone - 145.9924 1.198 43.11 C03753 (144.9844, 3023.17)(190.9915, 4257.11) FindByMolecularFeature C10 H5 Cl O2 1 2-Chloro-1,4-naphthoquinone -1.19 2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=22.91, db=22.91, CAS ID=1010-60-2, KEGG ID=C03753, METLIN ID=66036 ] 1010-60-2 2-Chloro-1,4-naphthoquinone -1.19 - 145.9879 1.19 22.91 C03753 (144.9791, 4610.15)(190.9879, 5650.99) FindByMolecularFeature C10 H5 Cl O2 1 2-Chloro-3-oxoadipate 2-Chloro-3-oxoadipate [ C6 H7 Cl O5, overall=48.09, db=48.09, KEGG ID=C12836, METLIN ID=69493 ] 2-Chloro-3-oxoadipate - 240.0035 1.202 48.09 C12836 (238.9962, 4916.73)(240.007, 621.65) FindByMolecularFeature C6 H7 Cl O5 1 2-C-Methyl-D-erythritol 4-phosphate -2.861 2-C-Methyl-D-erythritol 4-phosphate [ C5 H13 O7 P, overall=47.46, db=47.46, CAS ID=, KEGG ID=C11434, METLIN ID=64013 ] 2-C-Methyl-D-erythritol 4-phosphate -2.861 - 216.0401 2.861 47.46 C11434 (215.0328, 31312.95)(261.0388, 1199.01) FindByMolecularFeature C5 H13 O7 P 1 2-Deoxy-2-dimethylamino-alpha-D-Glucose 2-Deoxy-2-dimethylamino-alpha-D-Glucose [ C8 H17 N O5, overall=73.22, db=73.22, KEGG ID=C12067, METLIN ID=69286 ] 2-Deoxy-2-dimethylamino-alpha-D-Glucose - 207.111 1.612 73.22 C12067 (206.1038, 10500.13)(207.1044, 1497.83) FindByMolecularFeature C8 H17 N O5 1 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate [ C10 H17 N3 O11 P2, overall=26.36, db=26.36, CAS ID=, KEGG ID=C11038, METLIN ID=63415 ] 2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate - 417.0305 2.777 26.36 C11038 (416.0234, 980.48)(462.0287, 1723.88) FindByMolecularFeature C10 H17 N3 O11 P2 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=47.59, db=47.59, CAS ID=75567-55-4, METLIN ID=1212 ] 75567-55-4 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- - 252.0637 1.237 47.59 (251.0562, 1141.15)(311.0783, 809.02) FindByMolecularFeature C12 H12 O6 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- -2.161 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=39.38, db=39.38, CAS ID=75567-55-4, METLIN ID=1212 ] 75567-55-4 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- -2.161 - 252.0634 2.161 39.38 (251.0561, 2326.36)(252.0638, 1087.03)(253.0516, 1448.49) FindByMolecularFeature C12 H12 O6 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide [ C18 H20 O12, overall=45.86, db=45.86, CAS ID=, METLIN ID=1211 ] 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide - 488.1188 1.049 45.86 (487.1115, 1953.66)(488.1111, 984.31)(489.1017, 778.01) FindByMolecularFeature C18 H20 O12 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone -2.381 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=46.71, db=46.71, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone -2.381 - 388.1156 2.381 46.71 (423.0858, 1611.33)(387.1075, 1400.4) FindByMolecularFeature C20 H20 O8 1 LMPK12111611 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=48.91, db=48.91, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54 - 228.0636 1.54 48.91 C06581 (227.0563, 2796.35)(228.0543, 752.93) FindByMolecularFeature C10 H12 O6 1 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate [ C10 H12 O6, overall=60.09, db=60.09, KEGG ID=C06581, METLIN ID=66438 ] 2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201 - 288.0845 4.201 60.09 C06581 (287.0772, 3244.17)(288.0813, 1055.38) FindByMolecularFeature C10 H12 O6 1 2-hydroxy-4- (methylthio) butyric acid 2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=43.64, db=43.64, CAS ID=4857-44-7, METLIN ID=44706 ] 4857-44-7 2-hydroxy-4- (methylthio) butyric acid - 196.0405 2.731 43.64 (195.0333, 3306.46)(196.0311, 922.99) FindByMolecularFeature C5 H10 O3 S 1 2-hydroxy-4- (methylthio) butyric acid -2.397 2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=59.23, db=59.23, CAS ID=4857-44-7, METLIN ID=44706 ] 4857-44-7 2-hydroxy-4- (methylthio) butyric acid -2.397 - 196.0418 2.397 59.23 (195.0345, 3210.63)(196.0295, 1121.88)(197.0339, 1904.03) FindByMolecularFeature C5 H10 O3 S 1 2-Hydroxyisophthalic acid 2-Hydroxyisophthalic acid [ C8 H6 O5, overall=50.19, db=50.19, CAS ID=606-19-9, KEGG ID=C14097, METLIN ID=69792 ] 606-19-9 2-Hydroxyisophthalic acid - 182.0222 0.843 50.19 C14097 (181.0149, 2603.26)(182.0104, 601.1) FindByMolecularFeature C8 H6 O5 1 2-methyl-dodecanedioic acid 2-methyl-dodecanedioic acid [ C13 H24 O4, overall=60.05, db=60.05, Lipid ID=LMFA01170010, METLIN ID=74902 ] 2-methyl-dodecanedioic acid - 244.1672 1.18 60.05 (243.1599, 2691.77)(244.1648, 807.34) FindByMolecularFeature C13 H24 O4 1 LMFA01170010 2-methyl-dodecanedioic acid -1.712 2-methyl-dodecanedioic acid [ C13 H24 O4, overall=46.65, db=46.65, Lipid ID=LMFA01170010, METLIN ID=74902 ] 2-methyl-dodecanedioic acid -1.712 - 244.1673 1.712 46.65 (243.1597, 1736.0)(289.1659, 1279.4) FindByMolecularFeature C13 H24 O4 1 LMFA01170010 2-methylene-4-oxo-pentanedioic acid 2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=86.82, db=86.82, Lipid ID=LMFA01170047, METLIN ID=74922 ] 2-methylene-4-oxo-pentanedioic acid - 158.0216 6.068 86.82 (157.0144, 13908.99)(158.0174, 1054.09) FindByMolecularFeature C6 H6 O5 1 LMFA01170047 2-methylene-4-oxo-pentanedioic acid -2.064 2-methylene-4-oxo-pentanedioic acid [ C6 H6 O5, overall=44.31, db=44.31, Lipid ID=LMFA01170047, METLIN ID=74922 ] 2-methylene-4-oxo-pentanedioic acid -2.064 - 158.0226 2.064 44.31 (157.0159, 1375.95)(203.0205, 3008.01) FindByMolecularFeature C6 H6 O5 1 LMFA01170047 2-Naphthalenesulfonic acid -1.341 2-Naphthalenesulfonic acid [ C10 H8 O3 S, overall=56.69, db=56.69, CAS ID=120-18-3, KEGG ID=C16202, METLIN ID=71144 ] 120-18-3 2-Naphthalenesulfonic acid -1.341 - 208.0199 1.341 56.69 C16202 (207.0126, 2513.64)(208.0171, 801.73)(209.0125, 1909.88) FindByMolecularFeature C10 H8 O3 S 1 2-O-a-L-Fucopyranosyl-galactose 2-O-a-L-Fucopyranosyl-galactose [ C12 H22 O10, overall=92.52, db=92.52, CAS ID=24656-24-4, METLIN ID=58476, HMP ID=HMDB06590 ] 24656-24-4 2-O-a-L-Fucopyranosyl-galactose - 326.1211 5.683 92.52 (325.1138, 15451.85)(326.1176, 2597.18)(327.1244, 783.01)(385.1347, 1855.3) FindByMolecularFeature C12 H22 O10 1 HMDB06590 2-O-Caffeoylglucarate 2-O-Caffeoylglucarate [ C15 H16 O11, overall=40.15, db=40.15, KEGG ID=C03062, METLIN ID=65895 ] 2-O-Caffeoylglucarate - 372.0725 1.03 40.15 C03062 (371.0652, 2740.5)(372.0658, 1139.38) FindByMolecularFeature C15 H16 O11 1 2-Oxo-4-hydroxy-5-aminovalerate 2-Oxo-4-hydroxy-5-aminovalerate [ C5 H9 N O4, overall=63.44, db=63.44, CAS ID=, KEGG ID=C05941, METLIN ID=63484 ] 2-Oxo-4-hydroxy-5-aminovalerate - 147.053 7.335 63.44 C05941 (146.0457, 5038.27)(147.0501, 836.18) FindByMolecularFeature C5 H9 N O4 1 2-oxo-dodecanoic acid 2-oxo-dodecanoic acid [ C12 H22 O3, overall=39.42, db=39.42, METLIN ID=35780 ] 2-oxo-dodecanoic acid - 214.1563 1.113 39.42 (213.1492, 1138.28)(463.2818, 1173.16) FindByMolecularFeature C12 H22 O3 1 3-(1-Carboxyvinyloxy)anthranilate -2.329 3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=58.61, db=58.61, KEGG ID=C19686, METLIN ID=73296 ] 3-(1-Carboxyvinyloxy)anthranilate -2.329 - 223.0458 2.329 58.61 C19686 (258.0135, 1195.67)(222.0403, 2582.49)(223.0441, 924.18) FindByMolecularFeature C10 H9 N O5 1 3-(Hydrohydroxyphosphoryl)pyruvate 3-(Hydrohydroxyphosphoryl)pyruvate [ C3 H5 O5 P, overall=16.72, db=16.72, CAS ID=144705-32-8, KEGG ID=C06368, METLIN ID=63597 ] 144705-32-8 3-(Hydrohydroxyphosphoryl)pyruvate - 151.9897 13.384 16.72 C06368 (150.9831, 2863.06)(196.9856, 914.09) FindByMolecularFeature C3 H5 O5 P 1 3,4,2',4',alpha-Pentahydroxychalcone 3,4,2',4',alpha-Pentahydroxychalcone [ C15 H12 O6, overall=61.86, db=61.86, Lipid ID=LMPK12120367, METLIN ID=52170 ] 3,4,2',4',alpha-Pentahydroxychalcone - 288.0629 2.615 61.86 (287.0556, 2472.44)(288.0563, 836.02)(289.0623, 891.97) FindByMolecularFeature C15 H12 O6 1 LMPK12120367 3,4',5-Trihydroxystilbene -1.107 3,4',5-Trihydroxystilbene [ C14 H12 O3, overall=62.53, db=62.53, CAS ID=501-36-0, KEGG ID=C03582, METLIN ID=6979, HMP ID=HMDB03747 ] 501-36-0 3,4',5-Trihydroxystilbene -1.107 - 228.0784 1.107 62.53 C03582 (227.071, 2226.5)(228.0723, 566.24)(287.0932, 586.24) FindByMolecularFeature C14 H12 O3 1 HMDB03747 3,5,7,8-Tetramethoxyflavone 3,5,7,8-Tetramethoxyflavone [ C19 H18 O6, overall=63.88, db=63.88, Lipid ID=LMPK12113098, METLIN ID=51510 ] 3,5,7,8-Tetramethoxyflavone - 342.1104 2.648 63.88 (341.1031, 2985.56)(342.1049, 998.93) FindByMolecularFeature C19 H18 O6 1 LMPK12113098 3,6-Dideoxy-L-galactose 3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=47.58, db=47.58, KEGG ID=C03348, METLIN ID=65959 ] 3,6-Dideoxy-L-galactose - 148.0734 1.794 47.58 C03348 (355.1604, 998.52)(147.0662, 2067.41) FindByMolecularFeature C6 H12 O4 1 3,6-dioxo-decanoic acid -2.341 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=36.47, db=36.47, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid -2.341 - 130.0631 2.341 36.47 (259.1171, 1206.42)(129.0563, 1188.6)(175.0621, 576.9) FindByMolecularFeature C10 H16 O4 1 LMFA01060079 3,7-Dimethyl-2E,6-octadienyl acetate -1.381 3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=47.35, db=47.35, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ] 3,7-Dimethyl-2E,6-octadienyl acetate -1.381 - 242.1516 1.381 47.35 C09861 (483.2978, 791.6)(241.1443, 4739.22) FindByMolecularFeature C12 H20 O2 1 LMFA05000237 3,7-Dimethyl-2E,6-octadienyl acetate -1.434 3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=75.20, db=75.20, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ] 3,7-Dimethyl-2E,6-octadienyl acetate -1.434 - 242.1515 1.434 75.2 C09861 (241.1442, 4820.12)(242.1479, 1047.1) FindByMolecularFeature C12 H20 O2 1 LMFA05000237 3,7-Dimethyl-2E,6-octadienyl acetate -1.689 3,7-Dimethyl-2E,6-octadienyl acetate [ C12 H20 O2, overall=46.23, db=46.23, Lipid ID=LMFA05000237, KEGG ID=C09861, METLIN ID=46188 ] 3,7-Dimethyl-2E,6-octadienyl acetate -1.689 - 242.1515 1.689 46.23 C09861 (483.2976, 866.37)(241.144, 3245.68) FindByMolecularFeature C12 H20 O2 1 LMFA05000237 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=34.62, db=34.62, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362 - 390.2754 1.362 34.62 C11637 (389.2691, 1495.39)(449.2885, 1691.21) FindByMolecularFeature C24 H38 O4 1 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=67.87, db=67.87, METLIN ID=42653 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438 - 392.2916 1.438 67.87 (391.2849, 3069.78)(392.2878, 1154.79)(437.2891, 1577.71)(438.292, 734.08) FindByMolecularFeature C24 H40 O4 1 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid [ C24 H38 O6, overall=33.74, db=33.74, METLIN ID=42845 ] 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381 - 422.2644 1.381 33.74 (421.257, 1678.28)(467.2628, 872.4) FindByMolecularFeature C24 H38 O6 1 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=57.55, db=57.55, METLIN ID=42698 ] 3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845 - 454.2918 1.845 57.55 (453.2846, 2447.48)(454.2879, 1191.68) FindByMolecularFeature C24 H40 O5 1 300.9156@2.002 300.9156@2.002 - 300.9156 2.002 (299.9083, 3738.04)(300.9087, 933.4) FindByMolecularFeature 1 302.7763@1.025 302.7763@1.025 - 302.7763 1.025 (301.769, 6031.21)(302.7691, 993.01)(303.7666, 4095.34) FindByMolecularFeature 1 302.8358@2.121 302.8358@2.121 - 302.8358 2.121 (301.8285, 1953.7)(302.841, 839.03) FindByMolecularFeature 1 303.9362@2.359 303.9362@2.359 - 303.9362 2.359 (302.929, 1635.78)(303.9323, 704.26)(304.9292, 557.61) FindByMolecularFeature 1 305.9465@13.401 305.9465@13.401 - 305.9465 13.401 (304.9392, 2578.32)(305.9414, 1300.13) FindByMolecularFeature 1 305.9466@13.349 305.9466@13.349 - 305.9466 13.349 (304.9393, 1966.8)(305.9385, 1232.08) FindByMolecularFeature 1 310.9607@3.436 310.9607@3.436 - 310.9607 3.436 (309.9534, 2457.97)(310.9555, 1170.74) FindByMolecularFeature 1 312.9761@2.398 312.9761@2.398 - 312.9761 2.398 (311.9688, 1226.78)(312.9654, 554.23) FindByMolecularFeature 1 316.8404@4.138 316.8404@4.138 - 316.8404 4.138 (315.8331, 3271.79)(316.8332, 764.28) FindByMolecularFeature 1 317.9161@0.918 317.9161@0.918 - 317.9161 0.918 (316.9089, 3011.67)(317.9059, 873.52) FindByMolecularFeature 1 323.9487@7.372 323.9487@7.372 - 323.9487 7.372 (322.9414, 2001.66)(323.9425, 777.39) FindByMolecularFeature 1 330.161@2.162 330.161@2.162 - 330.161 2.162 (329.1537, 1763.1)(330.1598, 901.05) FindByMolecularFeature 1 334.0142@2.313 334.0142@2.313 - 334.0142 2.313 (333.0069, 1713.56)(334.0052, 896.18)(334.993, 1244.18) FindByMolecularFeature 1 334.9336@1.212 334.9336@1.212 - 334.9336 1.212 (333.9263, 1673.78)(334.9177, 592.84) FindByMolecularFeature 1 338.8035@7.751 338.8035@7.751 - 338.8035 7.751 (337.7962, 1608.55)(338.7968, 574.18)(339.7967, 1435.76) FindByMolecularFeature 1 351.8679@6.532 351.8679@6.532 - 351.8679 6.532 (350.8606, 3973.84)(351.8623, 876.27) FindByMolecularFeature 1 367.9467@1.258 367.9467@1.258 - 367.9467 1.258 (366.9394, 2274.51)(367.941, 1369.44)(368.934, 1420.77) FindByMolecularFeature 1 368.9574@1.7 368.9574@1.7 - 368.9574 1.7 (367.9501, 2089.02)(368.9607, 1026.88) FindByMolecularFeature 1 374.9253@1.633 374.9253@1.633 - 374.9253 1.633 (373.918, 2910.66)(374.922, 1140.12)(375.9169, 2798.72) FindByMolecularFeature 1 387.9465@7.23 387.9465@7.23 - 387.9465 7.23 (386.9392, 1688.33)(387.9404, 1036.31)(388.9377, 1218.34) FindByMolecularFeature 1 391.8667@1.186 391.8667@1.186 - 391.8667 1.186 (390.8595, 7938.81)(391.8597, 1251.5) FindByMolecularFeature 1 391.9276@7.198 391.9276@7.198 - 391.9276 7.198 (390.9203, 2225.8)(391.9219, 1203.57) FindByMolecularFeature 1 393.2359@1.308 393.2359@1.308 - 393.2359 1.308 (392.2287, 2266.92)(393.2276, 1058.82)(394.2309, 895.85) FindByMolecularFeature 1 395.8747@7.648 395.8747@7.648 - 395.8747 7.648 (394.8674, 2011.59)(395.8655, 591.24) FindByMolecularFeature 1 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=66.37, db=66.37, KEGG ID=C15272, METLIN ID=70748 ] 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate - 418.2722 1.35 66.37 C15272 (417.2649, 3300.57)(418.2674, 1323.63) FindByMolecularFeature C25 H38 O5 1 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=78.13, db=78.13, KEGG ID=C15272, METLIN ID=70748 ] 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443 - 418.2714 1.443 78.13 C15272 (417.2649, 2622.06)(418.2675, 821.85)(463.266, 955.88) FindByMolecularFeature C25 H38 O5 1 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate [ C25 H38 O5, overall=57.49, db=57.49, KEGG ID=C15272, METLIN ID=70748 ] 3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495 - 464.2763 1.495 57.49 C15272 (463.269, 1731.0)(464.273, 1001.31) FindByMolecularFeature C25 H38 O5 1 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=55.19, db=55.19, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2 - 466.2568 2.2 55.19 (501.2265, 3249.58)(502.2275, 943.39)(503.2368, 1360.3)(465.2485, 1178.85) FindByMolecularFeature C25 H38 O8 1 LMST05010001 3-Amino-4,7-dihydroxy-8-chlorocoumarin 3-Amino-4,7-dihydroxy-8-chlorocoumarin [ C9 H6 Cl N O4, overall=50.26, db=50.26, CAS ID=, KEGG ID=C12469, METLIN ID=64590 ] 3-Amino-4,7-dihydroxy-8-chlorocoumarin - 273.0055 1.41 50.26 C12469 (271.9982, 2710.47)(273.0016, 918.73) FindByMolecularFeature C9 H6 Cl N O4 1 3b,16a-Dihydroxyandrostenone sulfate -0.891 3b,16a-Dihydroxyandrostenone sulfate [ C19 H28 O6 S, overall=70.72, db=70.72, Lipid ID=LMST05020022, METLIN ID=57974 ] 3b,16a-Dihydroxyandrostenone sulfate -0.891 - 384.1602 0.891 70.72 (383.153, 5578.29)(384.1569, 1398.94) FindByMolecularFeature C19 H28 O6 S 1 LMST05020022 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol [ C25 H42 O6, overall=60.93, db=60.93, METLIN ID=53638 ] 3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241 - 438.2958 1.241 60.93 (437.2885, 2661.37)(438.2902, 827.7) FindByMolecularFeature C25 H42 O6 1 3-Deoxy-D-manno-octulosonate 8-phosphate 3-Deoxy-D-manno-octulosonate 8-phosphate [ C8 H15 O11 P, overall=62.56, db=62.56, CAS ID=, KEGG ID=C04478, METLIN ID=63652 ] 3-Deoxy-D-manno-octulosonate 8-phosphate - 378.0565 2.404 62.56 C04478 (377.0492, 2956.39)(378.0533, 1085.29)(379.0493, 1172.85) FindByMolecularFeature C8 H15 O11 P 1 3-heptenal 3-heptenal [ C7 H12 O, overall=47.49, db=47.49, Lipid ID=LMFA06000020, METLIN ID=36541 ] 3-heptenal - 112.0884 1.311 47.49 (269.1739, 1056.59)(111.0814, 1366.62) FindByMolecularFeature C7 H12 O 1 LMFA06000020 3-hydroxy-dodecanedioic acid -1.114 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=31.77, db=31.77, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid -1.114 - 246.1457 1.114 31.77 (245.1384, 1111.54)(527.2607, 1117.5) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089 3-hydroxy-suberic acid -2.281 3-hydroxy-suberic acid [ C8 H14 O5, overall=59.42, db=59.42, Lipid ID=LMFA01170093, METLIN ID=74936, HMP ID=HMDB00325 ] 3-hydroxy-suberic acid -2.281 - 190.0845 2.281 59.42 (189.0772, 3311.64)(190.0809, 933.69) FindByMolecularFeature C8 H14 O5 1 HMDB00325 LMFA01170093 3-Isopropyl-3-butenoic acid -2.681 3-Isopropyl-3-butenoic acid [ C7 H12 O2, overall=47.26, db=47.26, Lipid ID=LMFA01020123, CAS ID=65860-53-9, KEGG ID=C11950, METLIN ID=4647 ] 65860-53-9 3-Isopropyl-3-butenoic acid -2.681 - 128.0837 2.681 47.26 C11950 (301.1659, 2848.81)(127.0763, 1512.34) FindByMolecularFeature C7 H12 O2 1 LMFA01020123 3-Isopropylcatechol -1.317 3-Isopropylcatechol [ C9 H12 O2, overall=47.42, db=47.42, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol -1.317 - 152.0838 1.317 47.42 C01014 (151.0765, 1042.94)(211.0974, 1102.67)(197.0825, 827.75) FindByMolecularFeature C9 H12 O2 1 3-Keto-scyllo-inosamine 3-Keto-scyllo-inosamine [ C6 H11 N O5, overall=43.90, db=43.90, KEGG ID=C17576, METLIN ID=71787 ] 3-Keto-scyllo-inosamine - 177.0634 6.069 43.9 C17576 (399.1265, 1883.5)(176.0544, 885.07) FindByMolecularFeature C6 H11 N O5 1 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime [ C19 H23 N O3, overall=61.42, db=61.42, CAS ID=40822-17-1, KEGG ID=C15078, METLIN ID=70571 ] 40822-17-1 3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime - 313.1697 1.194 61.42 C15078 (312.1624, 7605.9)(313.1632, 1003.55) FindByMolecularFeature C19 H23 N O3 1 3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid 3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid [ C7 H9 N O4, overall=47.62, db=47.62, CAS ID=70359-55-6, METLIN ID=2599 ] 70359-55-6 3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid - 171.0528 1.127 47.62 (341.0959, 859.1)(170.0459, 2088.31) FindByMolecularFeature C7 H9 N O4 1 3-methyl-adipic acid -1.839 3-methyl-adipic acid [ C7 H12 O4, overall=84.22, db=84.22, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -1.839 - 160.0737 1.839 84.22 (159.0664, 11786.19)(160.0706, 1188.17) FindByMolecularFeature C7 H12 O4 1 HMDB00555 LMFA01170095 3-methyl-adipic acid -5.694 3-methyl-adipic acid [ C7 H12 O4, overall=46.67, db=46.67, Lipid ID=LMFA01170095, METLIN ID=74938, HMP ID=HMDB00555 ] 3-methyl-adipic acid -5.694 - 160.0735 5.694 46.67 (159.067, 1332.63)(219.087, 1990.37) FindByMolecularFeature C7 H12 O4 1 HMDB00555 LMFA01170095 3-Methylfluoranthene 3-Methylfluoranthene [ C17 H12, overall=31.34, db=31.34, CAS ID=1706-01-0, KEGG ID=C19455, METLIN ID=73149 ] 1706-01-0 3-Methylfluoranthene - 216.0958 2.889 31.34 C19455 (431.1836, 658.94)(215.0887, 2013.24) FindByMolecularFeature C17 H12 1 3-methyl-tetradecanedioic acid -1.4 3-methyl-tetradecanedioic acid [ C15 H28 O4, overall=77.46, db=77.46, Lipid ID=LMFA01170019, METLIN ID=74909 ] 3-methyl-tetradecanedioic acid -1.4 - 272.1986 1.4 77.46 (271.1913, 6102.87)(272.1946, 1408.42) FindByMolecularFeature C15 H28 O4 1 LMFA01170019 3-Sulfopyruvic acid 3-Sulfopyruvic acid [ C3 H4 O6 S, overall=54.19, db=54.19, CAS ID=98022-26-5, KEGG ID=C05528, METLIN ID=58197, HMP ID=HMDB04045 ] 98022-26-5 3-Sulfopyruvic acid - 227.9946 1.373 54.19 C05528 (226.9873, 4245.43)(227.9881, 1083.09) FindByMolecularFeature C3 H4 O6 S 1 HMDB04045 4-(1-piperazinyl)-1H-Indole 4-(1-piperazinyl)-1H-Indole [ C12 H14 N3, overall=52.03, db=52.03, CAS ID=255714-24-0, METLIN ID=44966 ] 255714-24-0 4-(1-piperazinyl)-1H-Indole - 260.1375 6.96 52.03 (259.1302, 2938.53)(260.1377, 783.46) FindByMolecularFeature C12 H14 N3 1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol [ C11 H16 O3, overall=80.93, db=80.93, CAS ID=64111-03-1, METLIN ID=1266 ] 64111-03-1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol - 242.1149 1.578 80.93 (241.1076, 9458.3)(242.1099, 1468.49) FindByMolecularFeature C11 H16 O3 1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol [ C11 H16 O3, overall=53.33, db=53.33, CAS ID=64111-03-1, METLIN ID=1266 ] 64111-03-1 4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138 - 242.1151 2.138 53.33 (241.1078, 2454.01)(242.1095, 856.66) FindByMolecularFeature C11 H16 O3 1 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one [ C20 H28 F2 O2, overall=46.86, db=46.86, KEGG ID=C14910, METLIN ID=70412 ] 4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one - 398.2243 0.905 46.86 C14910 (397.217, 2178.9)(398.2234, 1215.27) FindByMolecularFeature C20 H28 F2 O2 1 4,4'-Thiodianiline 4,4'-Thiodianiline [ C12 H12 N2 S, overall=47.53, db=47.53, CAS ID=139-65-1, KEGG ID=C19303, METLIN ID=73015 ] 139-65-1 4,4'-Thiodianiline - 156.0519 6.044 47.53 C19303 (311.0978, 968.87)(155.0455, 895.23)(215.0647, 1190.38) FindByMolecularFeature C12 H12 N2 S 1 4,5'-Dimethylangelicin 4,5'-Dimethylangelicin [ C13 H10 O3, overall=45.88, db=45.88, CAS ID=4063-41-6, KEGG ID=C19405, METLIN ID=73108 ] 4063-41-6 4,5'-Dimethylangelicin - 214.0625 1.113 45.88 C19405 (213.0551, 2295.26)(259.0611, 726.02) FindByMolecularFeature C13 H10 O3 1 4,7,10,13,16-Docosapentaynoic acid 4,7,10,13,16-Docosapentaynoic acid [ C22 H24 O2, overall=32.91, db=32.91, Lipid ID=LMFA01030678, METLIN ID=74279 ] 4,7,10,13,16-Docosapentaynoic acid - 320.1741 2.154 32.91 (355.1444, 1587.93)(356.1523, 672.48)(319.1661, 2403.94)(320.1735, 1652.91) FindByMolecularFeature C22 H24 O2 1 LMFA01030678 4,7-dioxo-octanoic acid 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=58.69, db=58.69, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid - 172.0736 2.639 58.69 (171.0663, 3370.11)(172.0684, 824.04) FindByMolecularFeature C8 H12 O4 1 LMFA01060156 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B [ C27 H27 N3 O6 S, overall=37.35, db=37.35, CAS ID=219583-05-8, METLIN ID=3060 ] 219583-05-8 4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141 - 581.1877 1.141 37.35 (580.1804, 2501.35)(581.1816, 1160.5) FindByMolecularFeature C27 H27 N3 O6 S 1 403.9325@2.236 403.9325@2.236 - 403.9325 2.236 (402.9252, 1505.18)(403.9271, 733.55) FindByMolecularFeature 1 418.1318@6.053 418.1318@6.053 - 418.1318 6.053 (417.1245, 625.57)(418.1147, 1174.19)(419.1202, 981.51) FindByMolecularFeature 1 423.9@7.217 423.9@7.217 - 423.9 7.217 (422.8927, 1293.66)(423.8948, 832.92) FindByMolecularFeature 1 435.8789@8.398 435.8789@8.398 - 435.8789 8.398 (434.8716, 3299.12)(435.8718, 566.63) FindByMolecularFeature 1 444.8783@2.766 444.8783@2.766 - 444.8783 2.766 (443.871, 1500.12)(444.8721, 699.93)(445.8684, 1478.52) FindByMolecularFeature 1 463.0052@2.117 463.0052@2.117 - 463.0052 2.117 (461.9979, 1719.28)(462.9997, 897.35)(463.9943, 1787.25) FindByMolecularFeature 1 473.2497@1.216 473.2497@1.216 - 473.2497 1.216 (472.2425, 1775.28)(473.2316, 860.44)(474.2465, 1697.35) FindByMolecularFeature 1 481.8477@6.068 481.8477@6.068 - 481.8477 6.068 (480.8405, 1362.44)(481.8372, 742.71) FindByMolecularFeature 1 486.0083@2.783 486.0083@2.783 - 486.0083 2.783 (485.001, 1029.28)(486.004, 728.84)(487.0019, 1228.59) FindByMolecularFeature 1 4-Acetamido-2-amino-6-nitrotoluene 4-Acetamido-2-amino-6-nitrotoluene [ C9 H11 N3 O3, overall=53.15, db=53.15, KEGG ID=C16420, METLIN ID=71196 ] 4-Acetamido-2-amino-6-nitrotoluene - 255.0878 2.488 53.15 C16420 (254.0806, 3266.24)(255.0794, 877.24)(256.0784, 1309.32) FindByMolecularFeature C9 H11 N3 O3 1 4-Bromophenylthiourea 4-Bromophenylthiourea [ C7 H7 Br N2 S, overall=52.27, db=52.27, CAS ID=2646-30-2, KEGG ID=C14644, METLIN ID=70227 ] 2646-30-2 4-Bromophenylthiourea - 289.9735 1.846 52.27 C14644 (288.9663, 4781.78)(289.9698, 957.69) FindByMolecularFeature C7 H7 Br N2 S 1 4-Chlorobiphenyl 4-Chlorobiphenyl [ C12 H9 Cl, overall=32.35, db=32.35, CAS ID=2051-62-9, KEGG ID=C06584, METLIN ID=66440 ] 2051-62-9 4-Chlorobiphenyl - 188.041 2.913 32.35 C06584 (435.0946, 795.56)(187.0339, 1525.59) FindByMolecularFeature C12 H9 Cl 1 4-Dedimethylamino-4-oxo-anhydrotetracycline 4-Dedimethylamino-4-oxo-anhydrotetracycline [ C20 H15 N O8, overall=40.70, db=40.70, Lipid ID=LMPK07000007, KEGG ID=C06627, METLIN ID=41028 ] 4-Dedimethylamino-4-oxo-anhydrotetracycline - 397.0831 0.794 40.7 C06627 (396.0758, 2323.42)(397.0775, 1132.48) FindByMolecularFeature C20 H15 N O8 1 LMPK07000007 4-Heptyloxyphenol 4-Heptyloxyphenol [ C13 H20 O2, overall=42.50, db=42.50, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol - 208.147 1.173 42.5 C14236 (207.1388, 1120.34)(267.1607, 1351.52)(253.1456, 1537.45) FindByMolecularFeature C13 H20 O2 1 4-Hydroxy-2-quinolone -2.0 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=47.56, db=47.56, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone -2.0 - 161.048 2 47.56 C16716 (160.0405, 3412.45)(206.0474, 960.3) FindByMolecularFeature C9 H7 N O2 1 4'-Hydroxy-5,7-dimethoxy-8-methylflavan 4'-Hydroxy-5,7-dimethoxy-8-methylflavan [ C18 H20 O4, overall=47.50, db=47.50, Lipid ID=LMPK12020275, METLIN ID=47491 ] 4'-Hydroxy-5,7-dimethoxy-8-methylflavan - 300.1353 1.24 47.5 (299.1287, 1666.91)(345.1328, 1541.46) FindByMolecularFeature C18 H20 O4 1 LMPK12020275 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside [ C37 H40 O15, overall=34.38, db=34.38, Lipid ID=LMPK12140594, METLIN ID=53071 ] 4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside - 784.2633 2.78 34.38 (783.256, 1237.83)(784.259, 917.17) FindByMolecularFeature C37 H40 O15 1 LMPK12140594 4'-Hydroxypenbutolol glucuronide -3.354 4'-Hydroxypenbutolol glucuronide [ C24 H37 N O9, overall=74.23, db=74.23, CAS ID=112174-10-4, METLIN ID=1724 ] 112174-10-4 4'-Hydroxypenbutolol glucuronide -3.354 - 543.2668 3.354 74.23 (542.2595, 2812.28)(543.2652, 774.99) FindByMolecularFeature C24 H37 N O9 1 4-Hydroxyphenyllactic acid -1.547 4-Hydroxyphenyllactic acid [ C9 H10 O4, overall=42.78, db=42.78, CAS ID=6482-98-0, METLIN ID=34515 ] 6482-98-0 4-Hydroxyphenyllactic acid -1.547 - 182.0588 1.547 42.78 (181.051, 702.68)(227.0571, 1802.08) FindByMolecularFeature C9 H10 O4 1 4-Ketoretinoic acid glucuronide 4-Ketoretinoic acid glucuronide [ C26 H34 O9, overall=64.54, db=64.54, CAS ID=129518-39-4, METLIN ID=2283 ] 129518-39-4 4-Ketoretinoic acid glucuronide - 490.2195 3.679 64.54 (489.2122, 2381.54)(490.2151, 970.02) FindByMolecularFeature C26 H34 O9 1 4-Methylthiobutylthiohydroximate 4-Methylthiobutylthiohydroximate [ C5 H11 N O S2, overall=28.83, db=28.83, CAS ID=, KEGG ID=C17243, METLIN ID=64487 ] 4-Methylthiobutylthiohydroximate - 165.0298 1.184 28.83 C17243 (389.0709, 1576.03)(164.023, 2689.65) FindByMolecularFeature C5 H11 N O S2 1 4-Methylthiobutylthiohydroximate -1.182 4-Methylthiobutylthiohydroximate [ C5 H11 N O S2, overall=46.99, db=46.99, CAS ID=, KEGG ID=C17243, METLIN ID=64487 ] 4-Methylthiobutylthiohydroximate -1.182 - 195.0388 1.182 46.99 C17243 (389.0706, 1891.6)(194.031, 603.8) FindByMolecularFeature C5 H11 N O S2 1 4-Methylumbelliferyl ?-D-glucuronide 4-Methylumbelliferyl ?-D-glucuronide [ C16 H16 O9, overall=59.68, db=59.68, CAS ID=6160-80-1, KEGG ID=C11584, METLIN ID=4080 ] 6160-80-1 4-Methylumbelliferyl ?-D-glucuronide - 412.1011 1.11 59.68 C11584 (411.0938, 4078.83)(412.0952, 1460.8) FindByMolecularFeature C16 H16 O9 1 4-octenal 4-octenal [ C8 H14 O, overall=47.57, db=47.57, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal - 126.1044 1.267 47.57 (125.0971, 3695.82)(171.1021, 692.08) FindByMolecularFeature C8 H14 O 1 LMFA06000031 4-Oxovalproic acid 4-Oxovalproic acid [ C8 H14 O3, overall=47.54, db=47.54, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid - 158.0948 1.189 47.54 C16655 (375.2056, 1066.94)(157.0869, 1781.55) FindByMolecularFeature C8 H14 O3 1 4-Pentenoic acid, 3-oxo- -2.92 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=61.21, db=61.21, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- -2.92 - 114.032 2.92 61.21 (113.0247, 5415.9)(114.0207, 718.06) FindByMolecularFeature C5 H6 O3 1 LMFA01060166 4-Pentenoic acid, 3-oxo- -6.056 4-Pentenoic acid, 3-oxo- [ C5 H6 O3, overall=44.74, db=44.74, Lipid ID=LMFA01060166, METLIN ID=74798 ] 4-Pentenoic acid, 3-oxo- -6.056 - 114.032 6.056 44.74 (287.0779, 2640.02)(113.0245, 1022.64) FindByMolecularFeature C5 H6 O3 1 LMFA01060166 4-Propylphenol 4-Propylphenol [ C9 H12 O, overall=85.53, db=85.53, CAS ID=645-56-7, KEGG ID=C14311, METLIN ID=69960 ] 645-56-7 4-Propylphenol - 136.0888 1.527 85.53 C14311 (135.0818, 756.66)(181.087, 9782.69)(182.0897, 1241.14) FindByMolecularFeature C9 H12 O 1 4-Pyridoxic acid 4-Pyridoxic acid [ C8 H9 N O4, overall=61.44, db=61.44, CAS ID=82-82-6, KEGG ID=C00847, METLIN ID=239, HMP ID=HMDB00017 ] 82-82-6 4-Pyridoxic acid - 206.0578 2.981 61.44 C00847 (411.1068, 2230.6)(412.1083, 1278.88)(413.1071, 1462.0)(205.0517, 1589.86) FindByMolecularFeature C8 H9 N O4 1 HMDB00017 4-Pyridylthioamide 4-Pyridylthioamide [ C6 H6 N2 S, overall=37.00, db=37.00, CAS ID=2196-13-6, METLIN ID=45441 ] 2196-13-6 4-Pyridylthioamide - 138.024 1.201 37 (137.0165, 7421.7)(183.0248, 1068.38) FindByMolecularFeature C6 H6 N2 S 1 4-Sulfobenzoate -1.839 4-Sulfobenzoate [ C7 H6 O5 S, overall=48.23, db=48.23, CAS ID=636-78-2, KEGG ID=C02236, METLIN ID=65735 ] 636-78-2 4-Sulfobenzoate -1.839 - 201.9936 1.839 48.23 C02236 (200.9863, 2453.71)(201.9924, 912.21) FindByMolecularFeature C7 H6 O5 S 1 4-Sulfobenzyl alcohol -2.237 4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=35.52, db=35.52, KEGG ID=C06678, METLIN ID=66489 ] 4-Sulfobenzyl alcohol -2.237 - 188.0132 2.237 35.52 C06678 (187.0054, 1867.35)(247.028, 981.85) FindByMolecularFeature C7 H8 O4 S 1 4-Sulfolactone -2.21 4-Sulfolactone [ C6 H6 O7 S, overall=81.15, db=81.15, KEGG ID=C06676, METLIN ID=66488 ] 4-Sulfolactone -2.21 - 221.9814 2.21 81.15 C06676 (220.9739, 1513.54)(266.9796, 6198.41)(267.9816, 535.67)(268.9772, 372.28) FindByMolecularFeature C6 H6 O7 S 1 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone [ C19 H20 O8, overall=69.78, db=69.78, Lipid ID=LMPK12140676, METLIN ID=53153 ] 5,2'-Dihydroxy-6,7,8,6'-tetramethoxyflavanone - 376.1162 2.009 69.78 (375.1089, 2460.51)(376.1161, 595.01) FindByMolecularFeature C19 H20 O8 1 LMPK12140676 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone [ C18 H14 O8, overall=46.15, db=46.15, Lipid ID=LMPK12050420, METLIN ID=47924 ] 5,3'-Dihydroxy-4',5'-dimethoxy-6,7-methylenedioxyisoflavone - 358.07 2.406 46.15 (393.0402, 1199.63)(357.0623, 1985.73) FindByMolecularFeature C18 H14 O8 1 LMPK12050420 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.608 5,4'-Dihydroxy-7'-methoxy-8-methylflavan [ C17 H18 O4, overall=82.40, db=82.40, Lipid ID=LMPK12020271, METLIN ID=47487 ] 5,4'-Dihydroxy-7'-methoxy-8-methylflavan -1.608 - 286.1205 1.608 82.4 (285.1132, 9795.0)(286.1164, 2189.95) FindByMolecularFeature C17 H18 O4 1 LMPK12020271 5,7,2',3',4'-Pentamethoxyflavanone 5,7,2',3',4'-Pentamethoxyflavanone [ C20 H22 O7, overall=47.32, db=47.32, Lipid ID=LMPK12140537, METLIN ID=53019 ] 5,7,2',3',4'-Pentamethoxyflavanone - 374.1371 1.14 47.32 (409.1069, 828.42)(373.1296, 2410.94) FindByMolecularFeature C20 H22 O7 1 LMPK12140537 5,7,2',5'-Tetramethoxyflavanone -2.404 5,7,2',5'-Tetramethoxyflavanone [ C19 H20 O6, overall=82.86, db=82.86, Lipid ID=LMPK12140131, METLIN ID=52621 ] 5,7,2',5'-Tetramethoxyflavanone -2.404 - 344.1257 2.404 82.86 (343.1184, 5918.54)(344.122, 1361.22) FindByMolecularFeature C19 H20 O6 1 LMPK12140131 501.8513@5.788 501.8513@5.788 - 501.8513 5.788 (500.844, 2809.03)(501.8473, 690.78) FindByMolecularFeature 1 504.0203@1.428 504.0203@1.428 - 504.0203 1.428 (503.0131, 2362.01)(504.0104, 1511.87) FindByMolecularFeature 1 508.3084@1.34 508.3084@1.34 - 508.3084 1.34 (507.3012, 1310.14)(508.3083, 1279.06)(509.3129, 3342.72)(510.3116, 1239.26)(511.3272, 4987.25)(512.3293, 936.79) FindByMolecularFeature 1 509.0621@2.918 509.0621@2.918 - 509.0621 2.918 (508.0549, 1730.28)(509.0524, 1309.8) FindByMolecularFeature 1 510.0339@1.11 510.0339@1.11 - 510.0339 1.11 (509.0266, 1532.37)(510.0199, 921.98) FindByMolecularFeature 1 527.8917@7.241 527.8917@7.241 - 527.8917 7.241 (526.8844, 1108.84)(527.8811, 646.05)(528.8817, 796.38) FindByMolecularFeature 1 529.9185@1.425 529.9185@1.425 - 529.9185 1.425 (528.9112, 1901.88)(529.9022, 1161.89) FindByMolecularFeature 1 53.9651@2.321 53.9651@2.321 - 53.9651 2.321 (106.9231, 1824.21)(52.9576, 680.37) FindByMolecularFeature 1 532.1969@1.11 532.1969@1.11 - 532.1969 1.11 (531.1896, 997.47)(532.1832, 614.37)(533.1818, 1373.84) FindByMolecularFeature 1 547.2195@1.689 547.2195@1.689 - 547.2195 1.689 (546.2123, 2438.76)(547.1988, 2205.12) FindByMolecularFeature 1 554.8095@1.113 554.8095@1.113 - 554.8095 1.113 (553.8022, 2380.31)(554.8034, 1101.33) FindByMolecularFeature 1 556.8556@1.43 556.8556@1.43 - 556.8556 1.43 (555.8483, 2269.99)(556.8526, 753.52)(557.8454, 5135.33)(558.8483, 710.35)(559.8426, 2647.13)(560.8484, 906.36) FindByMolecularFeature 1 561.4828@1.079 561.4828@1.079 - 561.4828 1.079 (560.4756, 2246.0)(561.4867, 1534.24) FindByMolecularFeature 1 564.1814@1.34 564.1814@1.34 - 564.1814 1.34 (563.1741, 1457.82)(564.173, 847.38)(565.1708, 1403.89)(566.1662, 183.43)(567.1756, 803.06) FindByMolecularFeature 1 567.1131@1.477 567.1131@1.477 - 567.1131 1.477 (566.1059, 1016.53)(567.1107, 606.47)(568.1052, 1073.61) FindByMolecularFeature 1 569.8388@5.794 569.8388@5.794 - 569.8388 5.794 (568.8315, 2494.01)(569.841, 1002.75) FindByMolecularFeature 1 572.3552@1.679 572.3552@1.679 - 572.3552 1.679 (571.3479, 1811.03)(572.3518, 1185.41) FindByMolecularFeature 1 577.0537@1.425 577.0537@1.425 - 577.0537 1.425 (576.0464, 1483.68)(577.0584, 1157.39)(578.0414, 1224.83) FindByMolecularFeature 1 578.0767@1.079 578.0767@1.079 - 578.0767 1.079 (577.0694, 1328.94)(578.073, 934.34)(579.066, 1310.04) FindByMolecularFeature 1 579.9621@1.425 579.9621@1.425 - 579.9621 1.425 (578.9548, 1654.03)(579.9495, 1058.49)(580.9509, 931.29) FindByMolecularFeature 1 585.1466@0.907 585.1466@0.907 - 585.1466 0.907 (584.1393, 1502.57)(585.1349, 1080.69) FindByMolecularFeature 1 5-Acetylamino-6-formylamino-3-methyluracil -1.197 5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, overall=35.02, db=35.02, KEGG ID=C16365, METLIN ID=61973, HMP ID=HMDB11105 ] 5-Acetylamino-6-formylamino-3-methyluracil -1.197 - 226.0711 1.197 35.02 C16365 (225.0638, 2687.27)(226.0705, 1036.61) FindByMolecularFeature C8 H10 N4 O4 1 HMDB11105 5a-Dihydrotestosterone sulfate -0.98 5a-Dihydrotestosterone sulfate [ C19 H30 O5 S, overall=60.10, db=60.10, Lipid ID=LMST05020023, METLIN ID=57975 ] 5a-Dihydrotestosterone sulfate -0.98 - 416.1877 0.98 60.1 (415.1805, 2822.41)(416.1841, 998.59) FindByMolecularFeature C19 H30 O5 S 1 LMST05020023 5-aminosalicyluric acid 5-aminosalicyluric acid [ C9 H10 N2 O4, overall=59.39, db=59.39, CAS ID=207747-14-6, METLIN ID=1147 ] 207747-14-6 5-aminosalicyluric acid - 210.0636 6.052 59.39 (419.1204, 2573.8)(420.1224, 991.76)(209.055, 886.75) FindByMolecularFeature C9 H10 N2 O4 1 5-Azacytidine 5'-diphosphate 5-Azacytidine 5'-diphosphate [ C8 H13 N3 O12 P2, overall=49.23, db=49.23, CAS ID=, METLIN ID=1181 ] 5-Azacytidine 5'-diphosphate - 465.0168 2.673 49.23 (464.0095, 1291.41)(465.0192, 694.33) FindByMolecularFeature C8 H13 N3 O12 P2 1 5-Fluoromuconolactone -2.144 5-Fluoromuconolactone [ C6 H5 F O4, overall=44.21, db=44.21, KEGG ID=C16477, METLIN ID=71218 ] 5-Fluoromuconolactone -2.144 - 160.0166 2.144 44.21 C16477 (159.0097, 4004.9)(205.0146, 4994.95) FindByMolecularFeature C6 H5 F O4 1 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid [ C19 H30 O6, overall=72.09, db=72.09, Lipid ID=LMFA01040028, METLIN ID=74460 ] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid - 354.2043 1.853 72.09 (353.197, 2810.08)(354.2006, 844.98) FindByMolecularFeature C19 H30 O6 1 LMFA01040028 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -2.093 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid [ C19 H30 O6, overall=19.75, db=19.75, Lipid ID=LMFA01040028, METLIN ID=74460 ] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -2.093 - 354.2066 2.093 19.75 (389.1727, 1561.86)(353.2007, 1713.04) FindByMolecularFeature C19 H30 O6 1 LMFA01040028 5-Hydroxycisapride 5-Hydroxycisapride [ C23 H29 Cl F N3 O5, overall=55.07, db=55.07, CAS ID=115626-79-4, METLIN ID=1779 ] 115626-79-4 5-Hydroxycisapride - 527.1851 1.674 55.07 (526.1778, 1704.63)(527.1803, 794.33) FindByMolecularFeature C23 H29 Cl F N3 O5 1 5-Hydroxyferulate 5-Hydroxyferulate [ C10 H10 O5, overall=72.32, db=72.32, CAS ID=, KEGG ID=C05619, METLIN ID=64176 ] 5-Hydroxyferulate - 210.053 0.895 72.32 C05619 (209.0457, 2824.18)(210.0488, 551.75) FindByMolecularFeature C10 H10 O5 1 5-Hydroxyindol-2-carboxylic acid -2.229 5-Hydroxyindol-2-carboxylic acid [ C9 H7 N O3, overall=46.84, db=46.84, CAS ID=21598-06-1, METLIN ID=44729 ] 21598-06-1 5-Hydroxyindol-2-carboxylic acid -2.229 - 177.043 2.229 46.84 (212.0126, 917.92)(176.0357, 7538.75) FindByMolecularFeature C9 H7 N O3 1 5-Methyl-2-furaldehyde 5-Methyl-2-furaldehyde [ C6 H6 O2, overall=48.76, db=48.76, CAS ID=620-02-0, KEGG ID=C11115, METLIN ID=68856 ] 620-02-0 5-Methyl-2-furaldehyde - 110.0374 1.437 48.76 C11115 (279.0856, 819.1)(265.0742, 853.73)(109.03, 3298.46)(110.0288, 909.06)(169.0522, 1292.28) FindByMolecularFeature C6 H6 O2 1 5-O-Feruloylquinic acid -2.609 5-O-Feruloylquinic acid [ C17 H20 O9, overall=74.17, db=74.17, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid -2.609 - 368.1128 2.609 74.17 C02572 (403.082, 4462.56)(404.0846, 1298.87)(405.0801, 1712.94)(367.1066, 1096.62) FindByMolecularFeature C17 H20 O9 1 5-O-Feruloylquinic acid -2.848 5-O-Feruloylquinic acid [ C17 H20 O9, overall=54.67, db=54.67, KEGG ID=C02572, METLIN ID=65790 ] 5-O-Feruloylquinic acid -2.848 - 368.1126 2.848 54.67 C02572 (367.1053, 2956.42)(368.1066, 1018.67) FindByMolecularFeature C17 H20 O9 1 5-Phosphoribosylamine 5-Phosphoribosylamine [ C5 H12 N O7 P, overall=32.10, db=32.10, CAS ID=, KEGG ID=C03090, METLIN ID=63390 ] 5-Phosphoribosylamine - 229.0337 2.138 32.1 C03090 (228.0258, 1639.2)(288.0509, 900.17)(274.0298, 723.33) FindByMolecularFeature C5 H12 N O7 P 1 5-Sulfosalicylic acid 5-Sulfosalicylic acid [ C7 H6 O6 S, overall=47.11, db=47.11, KEGG ID=C16199, METLIN ID=62454, HMP ID=HMDB11725 ] 5-Sulfosalicylic acid - 217.988 0.867 47.11 C16199 (216.9809, 2474.94)(262.986, 2198.19) FindByMolecularFeature C7 H6 O6 S 1 HMDB11725 6-(2-Chloroallylthio)purine -1.193 6-(2-Chloroallylthio)purine [ C8 H7 Cl N4 S, overall=41.40, db=41.40, KEGG ID=C15397, METLIN ID=70866 ] 6-(2-Chloroallylthio)purine -1.193 - 226.0102 1.193 41.4 C15397 (225.003, 6334.04)(226.0037, 1549.1) FindByMolecularFeature C8 H7 Cl N4 S 1 6-(Allylthio)purine 6-(Allylthio)purine [ C8 H8 N4 S, overall=48.98, db=48.98, KEGG ID=C15348, METLIN ID=70821 ] 6-(Allylthio)purine - 252.0663 1.453 48.98 C15348 (251.059, 2652.83)(252.0649, 696.44) FindByMolecularFeature C8 H8 N4 S 1 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate [ C12 H22 N O12 P, overall=52.22, db=52.22, CAS ID=140391-24-8, KEGG ID=C16070, METLIN ID=71127 ] 140391-24-8 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate - 403.086 1.138 52.22 C16070 (402.0787, 2946.05)(403.0906, 907.07) FindByMolecularFeature C12 H22 N O12 P 1 6,8-Dihydroxypurine -2.338 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=28.06, db=28.06, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine -2.338 - 152.0351 2.338 28.06 (187.0049, 1857.09)(151.0255, 625.67) FindByMolecularFeature C5 H4 N4 O2 1 HMDB01182 6?-Methylprednisolone Acetate -1.097 6?-Methylprednisolone Acetate [ C24 H32 O6, overall=55.04, db=55.04, CAS ID=, KEGG ID=C08179, METLIN ID=43896 ] 6?-Methylprednisolone Acetate -1.097 - 208.1109 1.097 55.04 C08179 (415.215, 2601.62)(416.2199, 893.22)(207.1024, 845.01) FindByMolecularFeature C24 H32 O6 1 607.1736@1.693 607.1736@1.693 - 607.1736 1.693 (606.1663, 1192.17)(607.1632, 978.34)(608.1605, 836.61) FindByMolecularFeature 1 608.1251@1.847 608.1251@1.847 - 608.1251 1.847 (607.1179, 1406.42)(608.1185, 1024.25) FindByMolecularFeature 1 611.1799@1.11 611.1799@1.11 - 611.1799 1.11 (610.1727, 1266.15)(611.1643, 882.64) FindByMolecularFeature 1 617.9221@1.428 617.9221@1.428 - 617.9221 1.428 (616.9148, 1145.94)(617.9215, 893.77)(618.9154, 1318.21) FindByMolecularFeature 1 626.1238@1.113 626.1238@1.113 - 626.1238 1.113 (625.1165, 2428.67)(626.1116, 1996.52)(627.1207, 868.05) FindByMolecularFeature 1 631.308@1.469 631.308@1.469 - 631.308 1.469 (630.3008, 1507.61)(631.2931, 1162.97) FindByMolecularFeature 1 632.0289@1.432 632.0289@1.432 - 632.0289 1.432 (631.0216, 2032.84)(632.025, 1198.14)(633.02, 2394.62) FindByMolecularFeature 1 637.8267@5.788 637.8267@5.788 - 637.8267 5.788 (636.8195, 2731.46)(637.8279, 824.72) FindByMolecularFeature 1 642.0263@1.101 642.0263@1.101 - 642.0263 1.101 (641.019, 1182.17)(642.0181, 818.44)(643.0129, 762.31) FindByMolecularFeature 1 652.109@1.064 652.109@1.064 - 652.109 1.064 (651.1017, 1408.03)(652.1031, 808.9)(653.0864, 2235.03)(654.0884, 985.27)(655.0824, 1199.48) FindByMolecularFeature 1 672.2803@2.183 672.2803@2.183 - 672.2803 2.183 (671.273, 1108.68)(672.2665, 621.75)(673.266, 1146.35) FindByMolecularFeature 1 690.199@1.43 690.199@1.43 - 690.199 1.43 (689.1917, 1328.17)(690.1936, 759.09)(691.1886, 1201.43) FindByMolecularFeature 1 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate [ C23 H31 F O6, overall=72.42, db=72.42, KEGG ID=C15256, METLIN ID=70733 ] 6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037 - 468.2175 1.037 72.42 C15256 (467.2102, 4182.07)(468.2124, 1284.93) FindByMolecularFeature C23 H31 F O6 1 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol [ C30 H52 O6, overall=57.74, db=57.74, Lipid ID=LMST01031065, METLIN ID=84015 ] 6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392 - 568.396 1.392 57.74 (567.3887, 1217.0)(568.389, 894.65)(569.4035, 838.7) FindByMolecularFeature C30 H52 O6 1 LMST01031065 6-HydroxyKetanserin 6-HydroxyKetanserin [ C22 H22 F N3 O4, overall=53.02, db=53.02, CAS ID=94840-70-7, METLIN ID=892 ] 94840-70-7 6-HydroxyKetanserin - 471.1825 1.537 53.02 (470.1752, 1841.87)(471.1726, 853.78) FindByMolecularFeature C22 H22 F N3 O4 1 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=47.48, db=47.48, KEGG ID=C04584, METLIN ID=66215 ] 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate - 151.0271 5.672 47.48 C04584 (150.0199, 735.67)(196.0253, 2256.75) FindByMolecularFeature C7 H5 N O3 1 6k-PGF1alpha-d4 6k-PGF1alpha-d4 [ C20 H30 D4 O6, overall=48.24, db=48.24, Lipid ID=LMFA03010037, CAS ID=, KEGG ID=C05961, METLIN ID=3825 ] 6k-PGF1alpha-d4 - 434.2843 1.233 48.24 C05961 (433.2771, 1805.07)(434.2771, 808.52) FindByMolecularFeature C20 H30 D4 O6 1 LMFA03010037 6-Methylthiopurine ribonucleotide 6-Methylthiopurine ribonucleotide [ C11 H15 N4 O7 P S, overall=63.98, db=63.98, CAS ID=7021-52-5, KEGG ID=C16615, METLIN ID=719 ] 7021-52-5 6-Methylthiopurine ribonucleotide - 438.0611 0.998 63.98 C16615 (437.0539, 3102.86)(438.0578, 790.5) FindByMolecularFeature C11 H15 N4 O7 P S 1 6-Thiouric acid -1.289 6-Thiouric acid [ C5 H4 N4 O2 S, overall=60.65, db=60.65, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ] 2002-60-0 6-Thiouric acid -1.289 - 244.0253 1.289 60.65 C16613 (243.018, 10042.1)(244.0268, 1598.12) FindByMolecularFeature C5 H4 N4 O2 S 1 6-Thiouric acid -3.318 6-Thiouric acid [ C5 H4 N4 O2 S, overall=72.15, db=72.15, CAS ID=2002-60-0, KEGG ID=C16613, METLIN ID=718 ] 2002-60-0 6-Thiouric acid -3.318 - 244.0258 3.318 72.15 C16613 (243.0185, 4597.75)(244.0212, 586.67) FindByMolecularFeature C5 H4 N4 O2 S 1 6Z,11Z-octadecadienoic acid 6Z,11Z-octadecadienoic acid [ C18 H32 O2, overall=76.74, db=76.74, METLIN ID=34995 ] 6Z,11Z-octadecadienoic acid - 280.2403 1.087 76.74 (279.2331, 3428.29)(280.2353, 888.58) FindByMolecularFeature C18 H32 O2 1 7,4'-Dihydroxy-8-prenylflavone 7,4'-Dihydroxy-8-prenylflavone [ C20 H18 O4, overall=55.96, db=55.96, Lipid ID=LMPK12110033, METLIN ID=48469 ] 7,4'-Dihydroxy-8-prenylflavone - 322.1184 2.129 55.96 (321.1112, 2732.03)(322.1134, 849.75) FindByMolecularFeature C20 H18 O4 1 LMPK12110033 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid [ C24 H34 O4, overall=72.69, db=72.69, METLIN ID=42865 ] 7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid - 386.2453 1.212 72.69 (385.238, 2879.88)(386.2397, 919.55) FindByMolecularFeature C24 H34 O4 1 724.1238@1.055 724.1238@1.055 - 724.1238 1.055 (723.1166, 613.78)(724.1171, 563.03)(725.1058, 615.81)(726.1057, 659.59)(727.1044, 957.78) FindByMolecularFeature 1 731.1848@1.033 731.1848@1.033 - 731.1848 1.033 (730.1775, 2362.09)(731.1762, 1840.37)(732.1799, 1159.79) FindByMolecularFeature 1 739.2207@1.425 739.2207@1.425 - 739.2207 1.425 (738.2134, 2311.91)(739.2117, 2558.68)(740.2145, 898.02) FindByMolecularFeature 1 749.1629@1.039 749.1629@1.039 - 749.1629 1.039 (748.1557, 1584.15)(749.1502, 1140.19)(750.1316, 2455.5) FindByMolecularFeature 1 766.1036@1.025 766.1036@1.025 - 766.1036 1.025 (765.0964, 1777.72)(766.0955, 1457.16)(767.0925, 1173.28) FindByMolecularFeature 1 798.1645@1.03 798.1645@1.03 - 798.1645 1.03 (797.1573, 1915.38)(798.1455, 1312.56)(799.1322, 938.31) FindByMolecularFeature 1 7-Chlorokynurenic Acid 7-Chlorokynurenic Acid [ C10 H6 Cl N O3, overall=56.83, db=56.83, CAS ID=18000-24-3, METLIN ID=44301 ] 18000-24-3 7-Chlorokynurenic Acid - 223.0049 1.477 56.83 (221.9995, 1405.45)(480.9776, 2090.4)(481.9799, 965.18) FindByMolecularFeature C10 H6 Cl N O3 1 7-Deoxyloganate 7-Deoxyloganate [ C16 H24 O9, overall=60.44, db=60.44, CAS ID=, KEGG ID=C11636, METLIN ID=64040 ] 7-Deoxyloganate - 360.1445 2.776 60.44 C11636 (359.1373, 3923.81)(360.1409, 1079.24)(361.1357, 1648.13) FindByMolecularFeature C16 H24 O9 1 7-Hydroxy-5,8,2'-trimethoxyflavanone 7-Hydroxy-5,8,2'-trimethoxyflavanone [ C18 H18 O6, overall=60.04, db=60.04, Lipid ID=LMPK12140644, METLIN ID=53121 ] 7-Hydroxy-5,8,2'-trimethoxyflavanone - 376.1153 1.175 60.04 (375.108, 2945.16)(376.1134, 1075.82) FindByMolecularFeature C18 H18 O6 1 LMPK12140644 7-Methylxanthine -3.438 7-Methylxanthine [ C6 H6 N4 O2, overall=49.61, db=49.61, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine -3.438 - 166.0489 3.438 49.61 C16353 (165.0416, 3225.33)(166.0481, 802.46) FindByMolecularFeature C6 H6 N4 O2 1 HMDB01991 7-nonynoic acid -1.544 7-nonynoic acid [ C9 H14 O2, overall=82.63, db=82.63, METLIN ID=35162 ] 7-nonynoic acid -1.544 - 154.0992 1.544 82.63 (367.2124, 5392.21)(368.217, 1120.22)(153.0919, 4715.47) FindByMolecularFeature C9 H14 O2 1 7-Oxoheptanoic acid -2.083 7-Oxoheptanoic acid [ C7 H12 O3, overall=61.81, db=61.81, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid -2.083 - 144.0787 2.083 61.81 C16590 (143.0708, 987.11)(203.0927, 5102.2)(204.095, 1209.77) FindByMolecularFeature C7 H12 O3 1 80.9645@1.494 80.9645@1.494 - 80.9645 1.494 (79.9572, 7561.6)(80.965, 826.76) FindByMolecularFeature 1 800.1389@0.673 800.1389@0.673 - 800.1389 0.673 (799.1316, 1143.65)(800.1335, 987.68) FindByMolecularFeature 1 82.9453@2.294 82.9453@2.294 - 82.9453 2.294 (81.9363, 631.84)(127.9437, 2191.62) FindByMolecularFeature 1 823.1854@1.027 823.1854@1.027 - 823.1854 1.027 (822.1781, 1687.91)(823.1717, 1222.27) FindByMolecularFeature 1 826.152@1.046 826.152@1.046 - 826.152 1.046 (825.1448, 1680.74)(826.1431, 1481.06)(827.1342, 982.95) FindByMolecularFeature 1 83.0371@0.896 83.0371@0.896 - 83.0371 0.896 (82.0299, 8369.39)(83.026, 1608.78) FindByMolecularFeature 1 838.0154@2.261 838.0154@2.261 - 838.0154 2.261 (837.0082, 919.62)(838.0089, 1111.13)(839.0072, 1091.54) FindByMolecularFeature 1 838.1237@1.022 838.1237@1.022 - 838.1237 1.022 (837.1164, 2212.93)(838.1168, 1608.09)(839.1159, 4244.58)(840.1139, 2744.94)(841.1075, 2626.23) FindByMolecularFeature 1 89.9326@2.427 89.9326@2.427 - 89.9326 2.427 (178.8577, 2033.6)(88.9256, 1058.38) FindByMolecularFeature 1 89.9327@2.186 89.9327@2.186 - 89.9327 2.186 (178.8586, 1612.16)(88.9251, 818.38) FindByMolecularFeature 1 894.5211@1.695 894.5211@1.695 - 894.5211 1.695 (893.5138, 1155.51)(894.5104, 648.71)(895.5111, 2299.54)(896.5141, 1396.89) FindByMolecularFeature 1 898.0002@1.426 898.0002@1.426 - 898.0002 1.426 (896.9929, 1702.1)(897.9955, 894.79)(898.99, 1555.73) FindByMolecularFeature 1 8-Demethyllatifolin 8-Demethyllatifolin [ C18 H16 O6, overall=83.70, db=83.70, Lipid ID=LMPK12112685, METLIN ID=51099 ] 8-Demethyllatifolin - 328.0952 1.788 83.7 (327.0879, 7937.66)(328.0913, 1651.0) FindByMolecularFeature C18 H16 O6 1 LMPK12112685 8-D-Olivosyl-landomycin -5.689 8-D-Olivosyl-landomycin [ C25 H24 O9, overall=33.47, db=33.47, KEGG ID=C18778, METLIN ID=72548 ] 8-D-Olivosyl-landomycin -5.689 - 468.1451 5.689 33.47 C18778 (467.1375, 1631.63)(513.1454, 816.2) FindByMolecularFeature C25 H24 O9 1 8-Hydroxyadenine 8-Hydroxyadenine [ C5 H5 N5 O, overall=58.71, db=58.71, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine - 151.0496 2.951 58.71 (150.0424, 3099.0)(151.0432, 769.78) FindByMolecularFeature C5 H5 N5 O 1 HMDB00542 8-Hydroxyadenine -3.929 8-Hydroxyadenine [ C5 H5 N5 O, overall=61.56, db=61.56, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine -3.929 - 151.0496 3.929 61.56 (150.0423, 2962.97)(151.0446, 652.1) FindByMolecularFeature C5 H5 N5 O 1 HMDB00542 8-Hydroxypurine 8-Hydroxypurine [ C5 H6 N4 O, overall=49.71, db=49.71, CAS ID=13230-97-2, METLIN ID=62841, HMP ID=HMDB12182 ] 13230-97-2 8-Hydroxypurine - 138.0535 5.706 49.71 (137.0463, 2114.89)(138.0521, 673.97) FindByMolecularFeature C5 H6 N4 O 1 HMDB12182 8-Iodocatechin Tetramethyl Ether 8-Iodocatechin Tetramethyl Ether [ C19 H21 I O6, overall=42.39, db=42.39, CAS ID=, METLIN ID=44119 ] 8-Iodocatechin Tetramethyl Ether - 472.0365 1.501 42.39 (471.0286, 1323.1)(517.0349, 3870.64) FindByMolecularFeature C19 H21 I O6 1 8-oxo-9,11-octadecadiynoic acid 8-oxo-9,11-octadecadiynoic acid [ C18 H26 O3, overall=42.53, db=42.53, METLIN ID=35848 ] 8-oxo-9,11-octadecadiynoic acid - 290.1878 1.441 42.53 (289.1797, 1685.27)(335.188, 723.28) FindByMolecularFeature C18 H26 O3 1 8S-hydroxy-2E-Decene-4,6-diynoic acid 8S-hydroxy-2E-Decene-4,6-diynoic acid [ C10 H10 O3, overall=47.41, db=47.41, Lipid ID=LMFA01030710, METLIN ID=74311 ] 8S-hydroxy-2E-Decene-4,6-diynoic acid - 178.0628 1.34 47.41 (177.0552, 760.32)(237.0771, 787.47)(223.061, 2339.59) FindByMolecularFeature C10 H10 O3 1 LMFA01030710 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol [ C29 H46 O6, overall=55.22, db=55.22, Lipid ID=LMST01010293, METLIN ID=83895 ] 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol - 536.3335 1.354 55.22 (535.3263, 1544.17)(536.3324, 1173.67) FindByMolecularFeature C29 H46 O6 1 LMST01010293 90.9769@2.2 90.9769@2.2 - 90.9769 2.2 (180.9456, 994.9)(125.9463, 4287.54)(89.9696, 5853.73) FindByMolecularFeature 1 90.9771@2.271 90.9771@2.271 - 90.9771 2.271 (125.9466, 4510.14)(89.9697, 5857.45) FindByMolecularFeature 1 90.9772@2.138 90.9772@2.138 - 90.9772 2.138 (125.9467, 2432.46)(89.9699, 5265.2) FindByMolecularFeature 1 93.9356@2.381 93.9356@2.381 - 93.9356 2.381 (186.8661, 611.12)(92.9282, 5849.79) FindByMolecularFeature 1 940.4671@1.006 940.4671@1.006 - 940.4671 1.006 (939.4599, 2669.46)(940.466, 1951.89) FindByMolecularFeature 1 943.0239@2.373 943.0239@2.373 - 943.0239 2.373 (942.0166, 981.63)(943.0163, 923.99)(944.0134, 1740.61)(945.0118, 1364.81) FindByMolecularFeature 1 943.2143@1.012 943.2143@1.012 - 943.2143 1.012 (942.2071, 1577.37)(943.2034, 1667.76)(944.203, 1288.91) FindByMolecularFeature 1 944.0211@2.38 944.0211@2.38 - 944.0211 2.38 (943.0139, 1322.98)(944.0117, 1243.9)(945.0096, 1251.65) FindByMolecularFeature 1 944.5241@2.264 944.5241@2.264 - 944.5241 2.264 (943.5168, 2097.12)(944.5132, 1565.69)(945.5106, 1722.39) FindByMolecularFeature 1 95.9326@2.096 95.9326@2.096 - 95.9326 2.096 (94.9253, 5336.62)(140.9312, 894.5) FindByMolecularFeature 1 96.9598@0.953 96.9598@0.953 - 96.9598 0.953 (95.9525, 73030.52)(96.9599, 2242.01)(97.9485, 3226.44) FindByMolecularFeature 1 962.4876@1.041 962.4876@1.041 - 962.4876 1.041 (961.4803, 1232.06)(962.4928, 982.66)(963.4602, 1966.31) FindByMolecularFeature 1 97.9278@2.422 97.9278@2.422 - 97.9278 2.422 (96.9226, 871.82)(142.9255, 3249.51) FindByMolecularFeature 1 97.9281@2.09 97.9281@2.09 - 97.9281 2.09 (96.9227, 1358.04)(142.9259, 2977.23) FindByMolecularFeature 1 970.8449@5.721 970.8449@5.721 - 970.8449 5.721 (969.8376, 2298.01)(970.8182, 1054.91) FindByMolecularFeature 1 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=61.22, db=61.22, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505 - 346.2351 1.505 61.22 (345.2278, 2516.19)(346.2304, 907.59) FindByMolecularFeature C18 H34 O6 1 LMFA01040012 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=71.81, db=71.81, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731 - 346.2352 1.731 71.81 (345.228, 3151.72)(346.2311, 913.48) FindByMolecularFeature C18 H34 O6 1 LMFA01040012 9-hydroxy-16-oxo-hexadecanoic acid 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=60.93, db=60.93, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid - 286.2137 1.203 60.93 (285.2064, 2445.25)(286.2097, 835.78) FindByMolecularFeature C16 H30 O4 1 LMFA01170059 9-hydroxy-16-oxo-hexadecanoic acid -1.517 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=46.84, db=46.84, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid -1.517 - 286.2132 1.517 46.84 (285.2023, 692.57)(345.2278, 1683.51) FindByMolecularFeature C16 H30 O4 1 LMFA01170059 9-hydroxy-hexadecan-1,16-dioic acid -2.198 9-hydroxy-hexadecan-1,16-dioic acid [ C16 H30 O5, overall=59.61, db=59.61, Lipid ID=LMFA01170057, METLIN ID=74927 ] 9-hydroxy-hexadecan-1,16-dioic acid -2.198 - 362.2301 2.198 59.61 (361.2229, 2397.31)(362.2264, 1123.42) FindByMolecularFeature C16 H30 O5 1 LMFA01170057 Acamprosate -2.12 Acamprosate [ C5 H11 N O4 S, overall=47.16, db=47.16, CAS ID=77337-76-9, METLIN ID=753 ] 77337-76-9 Acamprosate -2.12 - 181.0408 2.12 47.16 (421.0928, 705.16)(180.0339, 2103.52) FindByMolecularFeature C5 H11 N O4 S 1 Acetic acid -2.748 Acetic acid [ C2 H4 O2, overall=47.31, db=47.31, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ] 64-19-7 Acetic acid -2.748 - 60.0211 2.748 47.31 C00033 (179.0563, 4015.93)(59.0137, 2452.83) FindByMolecularFeature C2 H4 O2 1 HMDB00042 LMFA01010002 Acetic acid -2.899 Acetic acid [ C2 H4 O2, overall=47.55, db=47.55, Lipid ID=LMFA01010002, CAS ID=64-19-7, KEGG ID=C00033, METLIN ID=3206, HMP ID=HMDB00042 ] 64-19-7 Acetic acid -2.899 - 60.0212 2.899 47.55 C00033 (179.0562, 3732.6)(59.014, 1691.0) FindByMolecularFeature C2 H4 O2 1 HMDB00042 LMFA01010002 Adenine Adenine [ C5 H5 N5, overall=74.55, db=74.55, CAS ID=73-24-5, KEGG ID=C00147, METLIN ID=85, HMP ID=HMDB00034 ] 73-24-5 Adenine - 135.0547 3.612 74.55 C00147 (134.0475, 5215.07)(135.0482, 706.67) FindByMolecularFeature C5 H5 N5 1 HMDB00034 Agavegenin A -1.162 Agavegenin A [ C28 H48 O6, overall=62.49, db=62.49, Lipid ID=LMST01080072, METLIN ID=84223 ] Agavegenin A -1.162 - 480.3431 1.162 62.49 (479.3358, 2037.27)(480.34, 502.07)(481.3492, 1036.45) FindByMolecularFeature C28 H48 O6 1 LMST01080072 Ala Trp Ala Ala Trp Ala [ C17 H22 N4 O4, overall=60.97, db=60.97, METLIN ID=19017 ] Ala Trp Ala - 346.1644 1.32 60.97 (345.1571, 2546.14)(346.1594, 1013.33) FindByMolecularFeature C17 H22 N4 O4 1 Ala Trp Arg Ala Trp Arg [ C20 H29 N7 O4, overall=58.26, db=58.26, METLIN ID=23414 ] Ala Trp Arg - 491.2478 1.478 58.26 (490.2405, 2778.69)(491.246, 1190.77) FindByMolecularFeature C20 H29 N7 O4 1 albendazole (V) albendazole (V) [ C10 H13 N3 O S, overall=72.13, db=72.13, CAS ID=80983-35-3, METLIN ID=798 ] 80983-35-3 albendazole (V) - 269.0837 3.022 72.13 (268.0765, 4185.63)(269.0793, 789.84) FindByMolecularFeature C10 H13 N3 O S 1 Allamandin Allamandin [ C15 H16 O7, overall=61.67, db=61.67, CAS ID=51820-82-7, KEGG ID=C09766, METLIN ID=67925 ] 51820-82-7 Allamandin - 308.0886 1.396 61.67 C09766 (307.0814, 2700.99)(308.0829, 701.9) FindByMolecularFeature C15 H16 O7 1 Allyxycarb Allyxycarb [ C16 H22 N2 O2, overall=59.53, db=59.53, CAS ID=6392-46-7, KEGG ID=C18947, METLIN ID=72707 ] 6392-46-7 Allyxycarb - 320.1736 2.41 59.53 C18947 (319.1664, 2294.84)(320.1689, 1001.14) FindByMolecularFeature C16 H22 N2 O2 1 alpha-Antiarin alpha-Antiarin [ C29 H42 O11, overall=53.15, db=53.15, CAS ID=23605-05-2, KEGG ID=C08847, METLIN ID=67223 ] 23605-05-2 alpha-Antiarin - 626.2912 1.112 53.15 C08847 (625.2839, 3907.54)(626.2867, 1744.62) FindByMolecularFeature C29 H42 O11 1 alpha-Fluoro-beta-alanine alpha-Fluoro-beta-alanine [ C3 H6 F N O2, overall=58.22, db=58.22, CAS ID=3821-81-6, KEGG ID=C16632, METLIN ID=71272 ] 3821-81-6 alpha-Fluoro-beta-alanine - 107.0386 1.196 58.22 C16632 (106.0313, 8576.29)(107.0355, 1352.34) FindByMolecularFeature C3 H6 F N O2 1 alpha-Terthienyl alpha-Terthienyl [ C12 H8 S3, overall=26.85, db=26.85, CAS ID=1081-34-1, KEGG ID=C08460, METLIN ID=66993 ] 1081-34-1 alpha-Terthienyl - 307.9991 1.214 26.85 C08460 (342.9695, 1059.0)(306.9901, 1255.19) FindByMolecularFeature C12 H8 S3 1 Alteichin Alteichin [ C20 H14 O6, overall=70.99, db=70.99, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ] 88899-62-1 Alteichin - 350.0785 3.148 70.99 C10295 (349.0712, 3212.12)(350.0707, 726.31) FindByMolecularFeature C20 H14 O6 1 Alteichin -4.123 Alteichin [ C20 H14 O6, overall=80.64, db=80.64, CAS ID=88899-62-1, KEGG ID=C10295, METLIN ID=68224 ] 88899-62-1 Alteichin -4.123 - 350.0786 4.123 80.64 C10295 (349.0713, 3708.15)(350.0734, 835.75) FindByMolecularFeature C20 H14 O6 1 Amisulbrom Amisulbrom [ C13 H13 Br F N5 O4 S2, overall=57.98, db=57.98, CAS ID=348635-87-0, KEGG ID=C18581, METLIN ID=72383 ] 348635-87-0 Amisulbrom - 510.9638 0.762 57.98 C18581 (509.9565, 2097.31)(510.9576, 886.01) FindByMolecularFeature C13 H13 Br F N5 O4 S2 1 AMPA AMPA [ C7 H10 N2 O4, overall=22.72, db=22.72, CAS ID=77521-29-0, KEGG ID=C13672, METLIN ID=69625 ] 77521-29-0 AMPA - 186.0623 1.697 22.72 C13672 (417.1237, 1303.06)(185.0543, 966.58) FindByMolecularFeature C7 H10 N2 O4 1 Anibine -6.026 Anibine [ C11 H9 N O3, overall=49.55, db=49.55, CAS ID=643-91-4, KEGG ID=C10127, METLIN ID=68135 ] 643-91-4 Anibine -6.026 - 249.0621 6.026 49.55 C10127 (248.0548, 2227.04)(249.0601, 898.58) FindByMolecularFeature C11 H9 N O3 1 Aralionine A Aralionine A [ C34 H38 N4 O5, overall=72.48, db=72.48, CAS ID=21761-48-8, KEGG ID=C09999, METLIN ID=68078 ] 21761-48-8 Aralionine A - 582.2856 0.924 72.48 C09999 (581.2783, 2271.23)(582.2804, 759.21) FindByMolecularFeature C34 H38 N4 O5 1 Arg Glu Gly -2.217 Arg Glu Gly [ C13 H24 N6 O6, overall=59.40, db=59.40, METLIN ID=20363 ] Arg Glu Gly -2.217 - 360.1777 2.217 59.4 (359.1705, 3639.98)(360.1703, 951.7) FindByMolecularFeature C13 H24 N6 O6 1 Arg Trp Trp Arg Trp Trp [ C28 H34 N8 O4, overall=66.92, db=66.92, METLIN ID=19915 ] Arg Trp Trp - 546.2677 1.24 66.92 (545.2604, 2639.48)(546.2632, 912.66) FindByMolecularFeature C28 H34 N8 O4 1 Argyrolobine -2.787 Argyrolobine [ C15 H22 N2 O2, overall=47.14, db=47.14, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine -2.787 - 262.1682 2.787 47.14 C10754 (261.1612, 2968.03)(307.1654, 1766.03) FindByMolecularFeature C15 H22 N2 O2 1 Argyrolobine -2.971 Argyrolobine [ C15 H22 N2 O2, overall=56.48, db=56.48, CAS ID=6871-18-7, KEGG ID=C10754, METLIN ID=68551 ] 6871-18-7 Argyrolobine -2.971 - 262.1679 2.971 56.48 C10754 (261.1606, 1796.63)(262.1626, 802.44) FindByMolecularFeature C15 H22 N2 O2 1 Artemetin Artemetin [ C20 H20 O8, overall=73.16, db=73.16, Lipid ID=LMPK12113017, METLIN ID=51429 ] Artemetin - 388.1157 2.589 73.16 (387.1084, 2413.41)(388.112, 723.91) FindByMolecularFeature C20 H20 O8 1 LMPK12113017 Asn Asp Tyr Asn Asp Tyr [ C17 H22 N4 O8, overall=52.58, db=52.58, METLIN ID=19004 ] Asn Asp Tyr - 410.1447 1.118 52.58 (409.1374, 3055.34)(410.1517, 1021.56)(411.1339, 2083.76) FindByMolecularFeature C17 H22 N4 O8 1 Asn His Ile Asn His Ile [ C16 H26 N6 O5, overall=64.73, db=64.73, METLIN ID=19790 ] Asn His Ile - 382.1987 2.745 64.73 (381.1914, 4338.68)(382.1944, 762.13)(383.1841, 701.72) FindByMolecularFeature C16 H26 N6 O5 1 Asp Phe Lys Asp Phe Lys [ C19 H28 N4 O6, overall=36.18, db=36.18, METLIN ID=18300 ] Asp Phe Lys - 408.2048 1.47 36.18 (443.1723, 951.6)(407.1978, 2446.65)(408.2005, 906.28) FindByMolecularFeature C19 H28 N4 O6 1 Asp Pro Gln Asp Pro Gln [ C14 H22 N4 O7, overall=72.42, db=72.42, METLIN ID=16213 ] Asp Pro Gln - 358.1479 4.09 72.42 (357.1407, 2541.23)(358.1453, 602.44) FindByMolecularFeature C14 H22 N4 O7 1 Aspidinol -1.513 Aspidinol [ C12 H16 O4, overall=45.69, db=45.69, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ] 519-40-4 Aspidinol -1.513 - 224.1049 1.513 45.69 C10673 (447.2041, 1041.46)(223.0981, 673.44)(269.1024, 1896.3) FindByMolecularFeature C12 H16 O4 1 Asp-Lys-OH Asp-Lys-OH [ C15 H19 N3 O8, overall=55.95, db=55.95, METLIN ID=65278 ] Asp-Lys-OH - 415.1227 1.492 55.95 (414.1154, 2278.88)(415.122, 737.95) FindByMolecularFeature C15 H19 N3 O8 1 Asp-Met-OH Asp-Met-OH [ C14 H16 N2 O8 S, overall=57.82, db=57.82, METLIN ID=65198 ] Asp-Met-OH - 418.0665 1.185 57.82 (417.0592, 3300.7)(418.0679, 399.89) FindByMolecularFeature C14 H16 N2 O8 S 1 Auranofin Auranofin [ C20 H34 Au O9 P S, overall=26.54, db=26.54, CAS ID=34031-32-8, KEGG ID=C06836, METLIN ID=1170 ] 34031-32-8 Auranofin - 724.1371 1.039 26.54 C06836 (723.1298, 1648.13)(724.1202, 699.75) FindByMolecularFeature C20 H34 Au O9 P S 1 Bacterio-chlorophyll b Bacterio-chlorophyll b [ C55 H72 Mg N4 O6, overall=57.33, db=57.33, CAS ID=, KEGG ID=C11243, METLIN ID=63980 ] Bacterio-chlorophyll b - 908.5309 1.518 57.33 C11243 (907.5236, 1975.85)(908.528, 1047.79) FindByMolecularFeature C55 H72 Mg N4 O6 1 Baptifoline -2.954 Baptifoline [ C15 H20 N2 O2, overall=81.46, db=81.46, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -2.954 - 306.1576 2.954 81.46 C10755 (305.1503, 9053.95)(306.1534, 2023.03) FindByMolecularFeature C15 H20 N2 O2 1 Baptifoline -3.629 Baptifoline [ C15 H20 N2 O2, overall=72.04, db=72.04, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -3.629 - 306.1577 3.629 72.04 C10755 (305.1504, 2472.14)(306.1541, 678.97) FindByMolecularFeature C15 H20 N2 O2 1 Baptifoline -3.72 Baptifoline [ C15 H20 N2 O2, overall=66.16, db=66.16, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline -3.72 - 260.152 3.72 66.16 C10755 (259.1448, 2652.98)(260.1482, 798.61) FindByMolecularFeature C15 H20 N2 O2 1 Barbatoflavan -1.032 Barbatoflavan [ C24 H28 O13, overall=51.55, db=51.55, Lipid ID=LMPK12020150, METLIN ID=47366 ] Barbatoflavan -1.032 - 570.1588 1.032 51.55 (569.1515, 2069.46)(570.1581, 1058.34) FindByMolecularFeature C24 H28 O13 1 LMPK12020150 bayogenin 3-O-cellobioside -1.045 bayogenin 3-O-cellobioside [ C42 H68 O15, overall=65.34, db=65.34, KEGG ID=C08932, METLIN ID=53777 ] bayogenin 3-O-cellobioside -1.045 - 812.4556 1.045 65.34 C08932 (811.4483, 2331.63)(812.4511, 1094.76) FindByMolecularFeature C42 H68 O15 1 Beclomethasone dipropionate -1.713 Beclomethasone dipropionate [ C28 H37 Cl O7, overall=58.52, db=58.52, CAS ID=5534-09-8, KEGG ID=C07813, METLIN ID=1247 ] 9/8/5534 Beclomethasone dipropionate -1.713 - 520.2234 1.713 58.52 C07813 (519.2161, 1705.45)(520.2198, 805.87) FindByMolecularFeature C28 H37 Cl O7 1 Benfuresate Benfuresate [ C12 H16 O4 S, overall=76.10, db=76.10, CAS ID=68505-69-1, KEGG ID=C18452, METLIN ID=72258 ] 68505-69-1 Benfuresate - 256.0771 5.85 76.1 C18452 (255.0698, 4134.27)(256.073, 647.07) FindByMolecularFeature C12 H16 O4 S 1 Benodanil Benodanil [ C13 H10 I N O, overall=41.04, db=41.04, CAS ID=15310-01-7, KEGG ID=C18907, METLIN ID=72668 ] 15310-01-7 Benodanil - 368.9891 1.252 41.04 C18907 (367.9818, 3360.19)(368.984, 1490.58) FindByMolecularFeature C13 H10 I N O 1 Benoxacor -2.357 Benoxacor [ C11 H11 Cl2 N O2, overall=47.62, db=47.62, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ] 98730-04-2 Benoxacor -2.357 - 259.017 2.357 47.62 C10964 (258.0105, 991.7)(304.0149, 1788.32) FindByMolecularFeature C11 H11 Cl2 N O2 1 Benoxacor -2.492 Benoxacor [ C11 H11 Cl2 N O2, overall=36.37, db=36.37, CAS ID=98730-04-2, KEGG ID=C10964, METLIN ID=68728 ] 98730-04-2 Benoxacor -2.492 - 319.0356 2.492 36.37 C10964 (318.0283, 3173.93)(319.03, 919.09) FindByMolecularFeature C11 H11 Cl2 N O2 1 Benquinox Benquinox [ C13 H11 N3 O2, overall=64.83, db=64.83, CAS ID=495-73-8, KEGG ID=C18924, METLIN ID=72685 ] 495-73-8 Benquinox - 301.1061 2.052 64.83 C18924 (300.0988, 2552.19)(301.1013, 798.47) FindByMolecularFeature C13 H11 N3 O2 1 Benzal chloride -7.327 Benzal chloride [ C7 H6 Cl2, overall=50.46, db=50.46, CAS ID=98-87-3, KEGG ID=C19165, METLIN ID=72900 ] 98-87-3 Benzal chloride -7.327 - 159.9859 7.327 50.46 C19165 (158.9786, 5872.22)(159.9804, 1292.08) FindByMolecularFeature C7 H6 Cl2 1 Bestatin -3.302 Bestatin [ C16 H24 N2 O4, overall=63.97, db=63.97, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin -3.302 - 308.1732 3.302 63.97 C00732 (307.1659, 1837.82)(308.1681, 575.53) FindByMolecularFeature C16 H24 N2 O4 1 Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol [ C47 H82 N2 O22 P2, overall=51.45, db=51.45, KEGG ID=C05860, METLIN ID=62413, HMP ID=HMDB11673 ] Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol - 1088.4806 5.702 51.45 C05860 (1087.4733, 2619.21)(1088.4742, 750.12) FindByMolecularFeature C47 H82 N2 O22 P2 1 HMDB11673 beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol [ C69 H115 N O17 P2, overall=54.16, db=54.16, KEGG ID=C04830, METLIN ID=66264 ] beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol - 1337.7686 5.675 54.16 C04830 (1336.7614, 5888.66)(1337.7603, 1784.7) FindByMolecularFeature C69 H115 N O17 P2 1 beta-Snyderol beta-Snyderol [ C15 H25 Br O, overall=59.20, db=59.20, CAS ID=59403-81-5, KEGG ID=C17179, METLIN ID=71601 ] 59403-81-5 beta-Snyderol - 360.1298 2.94 59.2 C17179 (359.1225, 4609.93)(360.1257, 1394.15) FindByMolecularFeature C15 H25 Br O 1 Bicalutamide Bicalutamide [ C18 H14 F4 N2 O4 S, overall=51.81, db=51.81, CAS ID=90357-06-5, KEGG ID=C08160, METLIN ID=557 ] 90357-06-5 Bicalutamide - 430.0579 0.984 51.81 C08160 (429.0506, 1843.66)(430.063, 644.62) FindByMolecularFeature C18 H14 F4 N2 O4 S 1 Bifonazole Bifonazole [ C22 H18 N2, overall=65.44, db=65.44, CAS ID=60628-96-8, METLIN ID=43556 ] 60628-96-8 Bifonazole - 356.1503 2.453 65.44 (355.143, 2762.1)(356.1587, 885.89) FindByMolecularFeature C22 H18 N2 1 BILA 2185BS BILA 2185BS [ C35 H46 N4 O4 S, overall=63.09, db=63.09, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ] 154612-58-5 BILA 2185BS - 618.3247 1.207 63.09 C15657 (617.3175, 3401.86)(618.322, 1050.65) FindByMolecularFeature C35 H46 N4 O4 S 1 Bisindolylmaleimide I -0.988 Bisindolylmaleimide I [ C25 H24 N4 O2, overall=71.19, db=71.19, CAS ID=133052-90-1, KEGG ID=C11238, METLIN ID=45523 ] 133052-90-1 Bisindolylmaleimide I -0.988 - 412.1898 0.988 71.19 C11238 (411.1825, 2406.6)(412.1875, 867.38) FindByMolecularFeature C25 H24 N4 O2 1 Bisulfite Bisulfite [ H2 O3 S, overall=55.02, db=55.02, KEGG ID=C11481, METLIN ID=6808, HMP ID=HMDB01033 ] Bisulfite - 81.9728 2.261 55.02 C11481 (80.9655, 3583.87)(81.9642, 962.07) FindByMolecularFeature H2 O3 S 1 HMDB01033 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=71.08, db=71.08, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe - 608.3188 3.395 71.08 (643.2861, 1004.01)(607.3121, 2504.77)(608.3152, 843.76) FindByMolecularFeature C33 H44 N4 O7 1 brinzolamide brinzolamide [ C12 H21 N3 O5 S3, overall=31.18, db=31.18, CAS ID=138890-62-7, KEGG ID=C07760, METLIN ID=3938 ] 138890-62-7 brinzolamide - 383.0648 1.967 31.18 C07760 (382.0575, 2156.02)(383.07, 717.03) FindByMolecularFeature C12 H21 N3 O5 S3 1 Bromacil Bromacil [ C9 H13 Br N2 O2, overall=41.01, db=41.01, CAS ID=314-40-9, KEGG ID=C10911, METLIN ID=68680 ] 314-40-9 Bromacil - 260.0157 2.349 41.01 C10911 (259.0101, 3110.62)(305.0113, 1466.54) FindByMolecularFeature C9 H13 Br N2 O2 1 Bromobutide Bromobutide [ C15 H22 Br N O, overall=48.84, db=48.84, CAS ID=74712-19-9, KEGG ID=C14568, METLIN ID=70163 ] 74712-19-9 Bromobutide - 371.1068 0.851 48.84 C14568 (370.0995, 2579.3)(371.1139, 1145.4) FindByMolecularFeature C15 H22 Br N O 1 Bromophos-ethyl -6.239 Bromophos-ethyl [ C10 H12 Br Cl2 O3 P S, overall=50.48, db=50.48, CAS ID=4824-78-6, KEGG ID=C18966, METLIN ID=72725 ] 4824-78-6 Bromophos-ethyl -6.239 - 391.8779 6.239 50.48 C18966 (390.8707, 3999.62)(391.8716, 1105.88)(392.874, 1110.64) FindByMolecularFeature C10 H12 Br Cl2 O3 P S 1 Brugine Brugine [ C12 H19 N O2 S2, overall=59.39, db=59.39, CAS ID=14912-30-2, KEGG ID=C10849, METLIN ID=68628 ] 14912-30-2 Brugine - 319.091 1.499 59.39 C10849 (318.0837, 2003.32)(319.0867, 1256.94) FindByMolecularFeature C12 H19 N O2 S2 1 Bryotoxin A Bryotoxin A [ C32 H42 O12, overall=51.81, db=51.81, CAS ID=101329-50-4, KEGG ID=C08853, METLIN ID=67227 ] 101329-50-4 Bryotoxin A - 618.2645 1.36 51.81 C08853 (617.2572, 1839.04)(618.2681, 987.66) FindByMolecularFeature C32 H42 O12 1 Butopyronoxyl -1.455 Butopyronoxyl [ C12 H18 O4, overall=73.30, db=73.30, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl -1.455 - 226.1205 1.455 73.3 C19142 (451.2318, 826.46)(225.1134, 4032.3)(226.1175, 851.24) FindByMolecularFeature C12 H18 O4 1 BW 246C BW 246C [ C19 H32 N2 O5, overall=59.10, db=59.10, CAS ID=65705-83-1, METLIN ID=45417 ] 65705-83-1 BW 246C - 368.2319 1.117 59.1 (367.2247, 2477.02)(368.231, 761.87) FindByMolecularFeature C19 H32 N2 O5 1 C10 H Cl2 N4 O2 [ C10 H Cl2 N4 O2, overall=23.80, db=0.00, mfg=47.60 ] C10 H Cl2 N4 O2 - 278.946 3.086 23.8 (277.9403, 1980.34)(323.9416, 1117.49) FindByMolecularFeature C10 H Cl2 N4 O2 1 C10 H11 Cl2 N5 O9 S2 [ C10 H11 Cl2 N5 O9 S2, overall=23.80, db=0.00, mfg=47.61 ] C10 H11 Cl2 N5 O9 S2 - 478.938 1.428 23.8 (513.907, 1294.07)(477.9311, 785.51)(478.9294, 958.26)(479.9282, 1224.81) FindByMolecularFeature C10 H11 Cl2 N5 O9 S2 1 C10 H20 O S4 -2.862 [ C10 H20 O S4, overall=34.94, db=0.00, mfg=69.87 ] C10 H20 O S4 -2.862 - 284.0373 2.862 34.94 (319.0067, 4484.6)(283.0299, 4859.45)(284.035, 1114.78)(285.0387, 912.17) FindByMolecularFeature C10 H20 O S4 1 C10 H28 Cl N12 O S3 [ C10 H28 Cl N12 O S3, overall=23.81, db=0.00, mfg=47.62 ] C10 H28 Cl N12 O S3 - 463.1339 1.384 23.81 (498.1023, 1999.81)(499.1047, 550.23)(462.1287, 1615.1) FindByMolecularFeature C10 H28 Cl N12 O S3 1 C10 H3 Cl2 N2 O3 [ C10 H3 Cl2 N2 O3, overall=23.81, db=0.00, mfg=47.62 ] C10 H3 Cl2 N2 O3 - 268.9523 2.89 23.81 (303.9217, 5545.01)(304.9242, 980.17)(267.9448, 997.67) FindByMolecularFeature C10 H3 Cl2 N2 O3 1 C10 H4 Cl2 N O3 S4 [ C10 H4 Cl2 N O3 S4, overall=23.81, db=0.00, mfg=47.61 ] C10 H4 Cl2 N O3 S4 - 383.8467 5.776 23.81 (382.8408, 1113.86)(802.6597, 1272.02) FindByMolecularFeature C10 H4 Cl2 N O3 S4 1 C10 H4 N S [ C10 H4 N S, overall=33.34, db=0.00, mfg=66.68 ] C10 H4 N S - 170.0073 1.351 33.34 (169.0, 6396.39)(170.0011, 1114.17)(215.0047, 1025.34) FindByMolecularFeature C10 H4 N S 1 C10 H4 O4 -2.322 [ C10 H4 O4, overall=41.24, db=0.00, mfg=82.48 ] C10 H4 O4 -2.322 - 188.0113 2.322 41.24 (375.0159, 566.21)(187.0042, 1829.2)(233.0095, 8192.06)(234.0119, 1222.42) FindByMolecularFeature C10 H4 O4 1 C10 H6 O2 S3 -2.393 [ C10 H6 O2 S3, overall=38.08, db=0.00, mfg=76.16 ] C10 H6 O2 S3 -2.393 - 253.9529 2.393 38.08 (252.945, 2761.16)(253.9467, 1187.73)(298.9518, 2569.59)(299.956, 614.02)(300.9499, 606.01) FindByMolecularFeature C10 H6 O2 S3 1 C10 H8 O3 S3 [ C10 H8 O3 S3, overall=40.36, db=0.00, mfg=80.73 ] C10 H8 O3 S3 - 271.9646 3.713 40.36 (270.9574, 4811.18)(271.9564, 833.47)(272.9561, 853.98) FindByMolecularFeature C10 H8 O3 S3 1 C10 H9 Cl N3 S [ C10 H9 Cl N3 S, overall=30.59, db=0.00, mfg=61.18 ] C10 H9 Cl N3 S - 238.0174 1.335 30.59 (237.0102, 2464.69)(238.0188, 629.54)(239.015, 939.98) FindByMolecularFeature C10 H9 Cl N3 S 1 C11 H10 Cl O3 S2 [ C11 H10 Cl O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H10 Cl O3 S2 - 288.9764 2.371 23.81 (323.9466, 1759.44)(324.9517, 787.36)(287.9687, 1739.62) FindByMolecularFeature C11 H10 Cl O3 S2 1 C11 H10 N4 O3 S4 [ C11 H10 N4 O3 S4, overall=23.81, db=0.00, mfg=47.62 ] C11 H10 N4 O3 S4 - 373.9646 3.17 23.81 (408.933, 1644.63)(372.9585, 1648.22) FindByMolecularFeature C11 H10 N4 O3 S4 1 C11 H10 N5 O S [ C11 H10 N5 O S, overall=23.81, db=0.00, mfg=47.62 ] C11 H10 N5 O S - 260.0644 0.738 23.81 (295.03, 739.04)(259.0576, 3294.15) FindByMolecularFeature C11 H10 N5 O S 1 C11 H12 Cl2 N3 S2 [ C11 H12 Cl2 N3 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H12 Cl2 N3 S2 - 319.9817 2.215 23.81 (318.9777, 927.35)(364.9787, 1850.89) FindByMolecularFeature C11 H12 Cl2 N3 S2 1 C11 H16 Cl2 N2 O5 S2 [ C11 H16 Cl2 N2 O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H16 Cl2 N2 O5 S2 - 389.987 2.219 23.81 (388.9805, 1181.89)(434.982, 882.69) FindByMolecularFeature C11 H16 Cl2 N2 O5 S2 1 C11 H18 N3 O2 S2 [ C11 H18 N3 O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H18 N3 O2 S2 - 288.0842 1.772 23.81 (323.0537, 1178.44)(287.0768, 886.3)(333.0825, 848.02) FindByMolecularFeature C11 H18 N3 O2 S2 1 C11 H2 Cl N2 O10 [ C11 H2 Cl N2 O10, overall=23.81, db=0.00, mfg=47.62 ] C11 H2 Cl N2 O10 - 356.9404 1.59 23.81 (391.9099, 3666.04)(355.9325, 962.48) FindByMolecularFeature C11 H2 Cl N2 O10 1 C11 H2 Cl2 N O2 S2 [ C11 H2 Cl2 N O2 S2, overall=23.79, db=0.00, mfg=47.59 ] C11 H2 Cl2 N O2 S2 - 313.8902 7.244 23.79 (312.883, 1115.46)(358.8885, 1143.21) FindByMolecularFeature C11 H2 Cl2 N O2 S2 1 C11 H24 N2 S [ C11 H24 N2 S, overall=35.11, db=0.00, mfg=70.21 ] C11 H24 N2 S - 216.1669 1.194 35.11 (215.1596, 9570.24)(216.1635, 1618.31) FindByMolecularFeature C11 H24 N2 S 1 C11 H3 Cl3 N5 [ C11 H3 Cl3 N5, overall=23.81, db=0.00, mfg=47.62 ] C11 H3 Cl3 N5 - 309.9442 1.346 23.81 (664.8845, 1021.81)(308.9381, 1471.47) FindByMolecularFeature C11 H3 Cl3 N5 1 C11 H3 Cl3 N6 O S3 [ C11 H3 Cl3 N6 O S3, overall=23.81, db=0.00, mfg=47.62 ] C11 H3 Cl3 N6 O S3 - 435.8568 5.768 23.81 (434.8523, 728.73)(906.6799, 1238.15) FindByMolecularFeature C11 H3 Cl3 N6 O S3 1 C11 H3 N O2 S2 [ C11 H3 N O2 S2, overall=25.63, db=0.00, mfg=51.27 ] C11 H3 N O2 S2 - 244.9597 1.112 25.63 (243.9524, 2529.1)(244.9633, 580.87) FindByMolecularFeature C11 H3 N O2 S2 1 C11 H3 N O4 S3 [ C11 H3 N O4 S3, overall=23.80, db=0.00, mfg=47.60 ] C11 H3 N O4 S3 - 308.9224 2.92 23.8 (343.8919, 2314.29)(307.9149, 1166.14) FindByMolecularFeature C11 H3 N O4 S3 1 C11 H30 N12 O2 S [ C11 H30 N12 O2 S, overall=23.80, db=0.00, mfg=47.59 ] C11 H30 N12 O2 S - 394.2344 1.369 23.8 (393.2272, 1682.22)(453.2475, 682.88) FindByMolecularFeature C11 H30 N12 O2 S 1 C11 H4 N4 O6 [ C11 H4 N4 O6, overall=41.68, db=0.00, mfg=83.37 ] C11 H4 N4 O6 - 288.0136 3.086 41.68 (287.0064, 6045.38)(288.0089, 654.11) FindByMolecularFeature C11 H4 N4 O6 1 C11 H7 Cl N O11 [ C11 H7 Cl N O11, overall=40.07, db=0.00, mfg=80.15 ] C11 H7 Cl N O11 - 363.9688 1.409 40.07 (362.9616, 7592.91)(363.9659, 1232.09)(364.9652, 3206.71) FindByMolecularFeature C11 H7 Cl N O11 1 C11 H7 N5 S [ C11 H7 N5 S, overall=47.02, db=0.00, mfg=94.05 ] C11 H7 N5 S - 241.0414 1.03 47.02 (240.0341, 12068.14)(241.0366, 2070.64)(242.0298, 687.9) FindByMolecularFeature C11 H7 N5 S 1 C11 H8 Cl3 N5 S3 [ C11 H8 Cl3 N5 S3, overall=23.81, db=0.00, mfg=47.62 ] C11 H8 Cl3 N5 S3 - 410.8997 2.917 23.81 (445.8687, 2136.87)(409.8935, 829.16) FindByMolecularFeature C11 H8 Cl3 N5 S3 1 C12 H13 Cl N2 O2 S4 [ C12 H13 Cl N2 O2 S4, overall=34.49, db=0.00, mfg=68.99 ] C12 H13 Cl N2 O2 S4 - 379.9536 1.2 34.49 (378.9463, 4734.97)(379.944, 1185.14)(380.947, 2688.11) FindByMolecularFeature C12 H13 Cl N2 O2 S4 1 C12 H13 N S3 [ C12 H13 N S3, overall=23.81, db=0.00, mfg=47.61 ] C12 H13 N S3 - 267.0192 1.442 23.81 (579.0345, 1435.67)(266.0137, 998.85) FindByMolecularFeature C12 H13 N S3 1 C12 H18 Cl2 O8 [ C12 H18 Cl2 O8, overall=49.52, db=0.00, mfg=99.03 ] C12 H18 Cl2 O8 - 360.0377 1.429 49.52 (395.0071, 44186.93)(396.0111, 6375.59)(397.0044, 43392.75)(398.0079, 6234.55)(399.0021, 13631.68)(400.0048, 2367.9)(401.0003, 1964.16)(359.0317, 1294.98) FindByMolecularFeature C12 H18 Cl2 O8 1 C12 H18 Cl3 O [ C12 H18 Cl3 O, overall=23.80, db=0.00, mfg=47.61 ] C12 H18 Cl3 O - 283.0408 2.92 23.8 (318.009, 2281.18)(282.0351, 2066.08) FindByMolecularFeature C12 H18 Cl3 O 1 C12 H2 Cl N4 [ C12 H2 Cl N4, overall=23.81, db=0.00, mfg=47.62 ] C12 H2 Cl N4 - 236.9972 2.357 23.81 (235.9902, 1446.78)(281.995, 1557.98) FindByMolecularFeature C12 H2 Cl N4 1 C12 H2 N O2 -1.617 [ C12 H2 N O2, overall=41.60, db=0.00, mfg=83.20 ] C12 H2 N O2 -1.617 - 192.0092 1.617 41.6 (191.0019, 5667.39)(192.006, 710.43) FindByMolecularFeature C12 H2 N O2 1 C12 H2 N O2 S5 -6.092 [ C12 H2 N O2 S5, overall=37.70, db=0.00, mfg=75.40 ] C12 H2 N O2 S5 -6.092 - 351.8675 6.092 37.7 (350.8602, 4118.91)(351.8626, 336.78)(352.8595, 625.07) FindByMolecularFeature C12 H2 N O2 S5 1 C12 H20 Cl2 N9 O7 [ C12 H20 Cl2 N9 O7, overall=23.81, db=0.00, mfg=47.62 ] C12 H20 Cl2 N9 O7 - 472.0861 2.931 23.81 (507.0549, 1271.38)(471.079, 3869.69) FindByMolecularFeature C12 H20 Cl2 N9 O7 1 C12 H26 Cl2 N7 S [ C12 H26 Cl2 N7 S, overall=40.14, db=0.00, mfg=80.29 ] C12 H26 Cl2 N7 S - 370.1339 2.452 40.14 (369.1267, 6204.44)(370.1285, 1243.75)(371.1255, 3453.36) FindByMolecularFeature C12 H26 Cl2 N7 S 1 C12 H3 N O5 S3 [ C12 H3 N O5 S3, overall=30.16, db=0.00, mfg=60.33 ] C12 H3 N O5 S3 - 336.9178 1.195 30.16 (335.9105, 33790.96)(336.9134, 6698.83) FindByMolecularFeature C12 H3 N O5 S3 1 C12 H4 N4 O3 [ C12 H4 N4 O3, overall=23.81, db=0.00, mfg=47.62 ] C12 H4 N4 O3 - 252.0301 1.107 23.81 (503.0494, 699.41)(251.0232, 2475.1) FindByMolecularFeature C12 H4 N4 O3 1 C12 H4 N5 O8 [ C12 H4 N5 O8, overall=39.19, db=0.00, mfg=78.39 ] C12 H4 N5 O8 - 346.0053 7.794 39.19 (344.998, 7443.56)(346.0, 1438.14) FindByMolecularFeature C12 H4 N5 O8 1 C12 H7 N6 O4 [ C12 H7 N6 O4, overall=41.00, db=0.00, mfg=82.01 ] C12 H7 N6 O4 - 299.0535 1.194 41 (298.0462, 9649.46)(299.049, 1128.31) FindByMolecularFeature C12 H7 N6 O4 1 C12 H7 S4 [ C12 H7 S4, overall=23.80, db=0.00, mfg=47.61 ] C12 H7 S4 - 278.9436 7.258 23.8 (277.9368, 1511.65)(323.9412, 2369.44) FindByMolecularFeature C12 H7 S4 1 C12 H8 Cl3 N4 O4 [ C12 H8 Cl3 N4 O4, overall=23.81, db=0.00, mfg=47.62 ] C12 H8 Cl3 N4 O4 - 376.9589 5.425 23.81 (411.9305, 873.23)(375.9505, 1662.92) FindByMolecularFeature C12 H8 Cl3 N4 O4 1 C12 H8 N2 O [ C12 H8 N2 O, overall=31.15, db=0.00, mfg=62.29 ] C12 H8 N2 O - 196.0631 1.19 31.15 (195.0558, 3566.47)(196.0587, 1010.76) FindByMolecularFeature C12 H8 N2 O 1 C13 Cl N O3 [ C13 Cl N O3, overall=23.81, db=0.00, mfg=47.62 ] C13 Cl N O3 - 252.9567 2.212 23.81 (251.9494, 1739.48)(311.9704, 604.36)(297.9549, 1686.4) FindByMolecularFeature C13 Cl N O3 1 C13 Cl2 N2 O3 S2 [ C13 Cl2 N2 O3 S2, overall=23.80, db=0.00, mfg=47.60 ] C13 Cl2 N2 O3 S2 - 365.8764 5.777 23.8 (364.8696, 3190.49)(766.715, 739.53) FindByMolecularFeature C13 Cl2 N2 O3 S2 1 C13 H11 Cl N5 [ C13 H11 Cl N5, overall=33.23, db=0.00, mfg=66.47 ] C13 H11 Cl N5 - 272.0724 2.105 33.23 (271.0651, 3326.61)(272.0599, 938.87)(273.0622, 906.76) FindByMolecularFeature C13 H11 Cl N5 1 C13 H14 Cl2 S2 [ C13 H14 Cl2 S2, overall=23.81, db=0.00, mfg=47.62 ] C13 H14 Cl2 S2 - 303.9924 1.176 23.81 (338.9618, 1021.49)(302.9854, 1917.67)(348.9896, 795.61) FindByMolecularFeature C13 H14 Cl2 S2 1 C13 H14 O3 S [ C13 H14 O3 S, overall=23.71, db=0.00, mfg=47.42 ] C13 H14 O3 S - 250.0664 2.841 23.71 (285.036, 1382.15)(249.0588, 1522.44) FindByMolecularFeature C13 H14 O3 S 1 C13 H17 N5 O4 [ C13 H17 N5 O4, overall=23.80, db=0.00, mfg=47.61 ] C13 H17 N5 O4 - 307.1277 1.64 23.8 (342.0974, 1077.2)(306.1201, 1821.82) FindByMolecularFeature C13 H17 N5 O4 1 C13 H18 Cl2 N2 O4 S2 [ C13 H18 Cl2 N2 O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C13 H18 Cl2 N2 O4 S2 - 400.0093 1.428 23.81 (434.9791, 3186.92)(399.0018, 713.35)(445.0067, 1449.45) FindByMolecularFeature C13 H18 Cl2 N2 O4 S2 1 C13 H28 N12 O [ C13 H28 N12 O, overall=40.91, db=0.00, mfg=81.81 ] C13 H28 N12 O - 368.25 1.117 40.91 (367.2427, 4300.17)(368.2454, 941.1) FindByMolecularFeature C13 H28 N12 O 1 C13 H29 Cl2 N4 O6 S2 [ C13 H29 Cl2 N4 O6 S2, overall=23.81, db=0.00, mfg=47.62 ] C13 H29 Cl2 N4 O6 S2 - 471.09 2.872 23.81 (506.0587, 1084.51)(470.0833, 2082.69) FindByMolecularFeature C13 H29 Cl2 N4 O6 S2 1 C13 H3 N3 O3 S [ C13 H3 N3 O3 S, overall=27.15, db=0.00, mfg=54.31 ] C13 H3 N3 O3 S - 280.9903 2.769 27.15 (279.983, 3372.52)(280.9828, 1083.94) FindByMolecularFeature C13 H3 N3 O3 S 1 C13 H4 S4 [ C13 H4 S4, overall=38.32, db=0.00, mfg=76.64 ] C13 H4 S4 - 287.9198 6.736 38.32 (286.9126, 2584.79)(287.9153, 793.44)(288.9111, 550.78) FindByMolecularFeature C13 H4 S4 1 C13 H6 N2 O7 [ C13 H6 N2 O7, overall=40.92, db=0.00, mfg=81.84 ] C13 H6 N2 O7 - 302.0183 1.512 40.92 (301.0111, 4890.39)(302.0148, 658.81) FindByMolecularFeature C13 H6 N2 O7 1 C14 H12 N O [ C14 H12 N O, overall=29.84, db=0.00, mfg=59.68 ] C14 H12 N O - 210.0944 1.192 29.84 (209.0871, 10992.35)(210.0857, 2298.38) FindByMolecularFeature C14 H12 N O 1 C14 H21 Cl2 N2 O7 S2 [ C14 H21 Cl2 N2 O7 S2, overall=34.28, db=0.00, mfg=68.55 ] C14 H21 Cl2 N2 O7 S2 - 463.0163 2.676 34.28 (462.009, 1861.94)(463.0173, 574.27)(464.0065, 1610.03) FindByMolecularFeature C14 H21 Cl2 N2 O7 S2 1 C14 H24 O4 -1.379 [ C14 H24 O4, overall=41.96, db=0.00, mfg=83.92 ] C14 H24 O4 -1.379 - 256.1668 1.379 41.96 (255.1591, 1075.37)(315.1808, 3862.45)(316.184, 733.81) FindByMolecularFeature C14 H24 O4 1 C14 H3 N5 O S2 [ C14 H3 N5 O S2, overall=23.81, db=0.00, mfg=47.61 ] C14 H3 N5 O S2 - 320.9816 2.242 23.81 (319.9747, 1790.79)(379.9917, 553.18) FindByMolecularFeature C14 H3 N5 O S2 1 C14 H35 Cl2 N15 O S [ C14 H35 Cl2 N15 O S, overall=23.81, db=0.00, mfg=47.62 ] C14 H35 Cl2 N15 O S - 531.2225 1.338 23.81 (530.2174, 1427.72)(576.2166, 664.39) FindByMolecularFeature C14 H35 Cl2 N15 O S 1 C14 H4 Cl N3 O4 S3 [ C14 H4 Cl N3 O4 S3, overall=23.80, db=0.00, mfg=47.61 ] C14 H4 Cl N3 O4 S3 - 408.9029 2.779 23.8 (443.8717, 1349.0)(444.8715, 684.51)(445.869, 1594.3)(407.8979, 668.58) FindByMolecularFeature C14 H4 Cl N3 O4 S3 1 C14 H4 Cl N4 O3 S [ C14 H4 Cl N4 O3 S, overall=23.80, db=0.00, mfg=47.61 ] C14 H4 Cl N4 O3 S - 342.9691 2.739 23.8 (341.9618, 1093.53)(387.9674, 1170.69) FindByMolecularFeature C14 H4 Cl N4 O3 S 1 C14 H9 Cl N O [ C14 H9 Cl N O, overall=38.47, db=0.00, mfg=76.94 ] C14 H9 Cl N O - 242.037 2.903 38.47 (241.0297, 5813.07)(242.036, 1367.22)(243.0268, 2466.05) FindByMolecularFeature C14 H9 Cl N O 1 C14 H9 Cl N O6 S2 [ C14 H9 Cl N O6 S2, overall=42.20, db=0.00, mfg=84.41 ] C14 H9 Cl N O6 S2 - 385.9549 1.198 42.2 (384.9477, 7699.8)(385.9492, 1541.15)(386.948, 3359.12) FindByMolecularFeature C14 H9 Cl N O6 S2 1 C15 H Cl S3 [ C15 H Cl S3, overall=35.43, db=0.00, mfg=70.85 ] C15 H Cl S3 - 311.8943 7.254 35.43 (310.8868, 2007.4)(311.8872, 674.08)(312.8839, 1112.27)(356.893, 1713.75)(357.8921, 1113.16)(358.8891, 797.68) FindByMolecularFeature C15 H Cl S3 1 C15 H N O6 S [ C15 H N O6 S, overall=30.83, db=0.00, mfg=61.65 ] C15 H N O6 S - 322.953 1.693 30.83 (321.9471, 966.9)(367.951, 3271.87)(368.9509, 815.04) FindByMolecularFeature C15 H N O6 S 1 C15 H N S2 [ C15 H N S2, overall=26.84, db=0.00, mfg=53.68 ] C15 H N S2 - 258.9546 1.811 26.84 (257.9474, 14808.16)(258.9465, 3182.64) FindByMolecularFeature C15 H N S2 1 C15 H N S2 -1.837 [ C15 H N S2, overall=29.83, db=0.00, mfg=59.66 ] C15 H N S2 -1.837 - 258.9559 1.837 29.83 (257.9487, 15287.76)(258.9486, 2767.36)(317.9695, 2054.73) FindByMolecularFeature C15 H N S2 1 C15 H N3 O2 S [ C15 H N3 O2 S, overall=37.01, db=0.00, mfg=74.01 ] C15 H N3 O2 S - 286.9788 2.366 37.01 (321.949, 2002.21)(322.9533, 517.74)(323.9438, 1078.8)(285.9713, 4256.61)(286.9715, 1439.73)(287.9678, 1789.8) FindByMolecularFeature C15 H N3 O2 S 1 C15 H17 N12 [ C15 H17 N12, overall=38.89, db=0.00, mfg=77.78 ] C15 H17 N12 - 365.1684 2.676 38.89 (364.1612, 3192.92)(365.1656, 729.62) FindByMolecularFeature C15 H17 N12 1 C15 H18 N2 O2 [ C15 H18 N2 O2, overall=49.47, db=0.00, mfg=98.93 ] C15 H18 N2 O2 - 258.1368 2.112 49.47 (257.1306, 1462.72)(317.1506, 44282.5)(318.154, 9465.32)(319.1559, 1594.83) FindByMolecularFeature C15 H18 N2 O2 1 C15 H18 N2 O2 -1.238 [ C15 H18 N2 O2, overall=39.93, db=0.00, mfg=79.87 ] C15 H18 N2 O2 -1.238 - 258.1373 1.238 39.93 (257.1298, 8358.28)(258.1324, 1883.38)(303.1375, 946.49) FindByMolecularFeature C15 H18 N2 O2 1 C15 H2 O17 -5.835 [ C15 H2 O17, overall=35.09, db=0.00, mfg=70.17 ] C15 H2 O17 -5.835 - 453.9291 5.835 35.09 (452.9218, 3301.15)(453.9258, 826.93) FindByMolecularFeature C15 H2 O17 1 C15 H31 Cl2 N O7 S2 [ C15 H31 Cl2 N O7 S2, overall=23.81, db=0.00, mfg=47.62 ] C15 H31 Cl2 N O7 S2 - 471.0909 2.801 23.81 (506.0613, 1115.17)(470.0832, 2959.88) FindByMolecularFeature C15 H31 Cl2 N O7 S2 1 C15 H5 Cl N2 O S2 [ C15 H5 Cl N2 O S2, overall=23.81, db=0.00, mfg=47.62 ] C15 H5 Cl N2 O S2 - 327.9542 2.313 23.81 (700.9083, 1214.67)(326.9459, 968.86) FindByMolecularFeature C15 H5 Cl N2 O S2 1 C15 H6 N O [ C15 H6 N O, overall=40.88, db=0.00, mfg=81.76 ] C15 H6 N O - 216.046 1.876 40.88 (215.0387, 6321.13)(216.0414, 928.36) FindByMolecularFeature C15 H6 N O 1 C16 H12 N14 O4 [ C16 H12 N14 O4, overall=41.83, db=0.00, mfg=83.66 ] C16 H12 N14 O4 - 464.117 0.889 41.83 (463.1097, 20323.32)(464.1124, 4573.98) FindByMolecularFeature C16 H12 N14 O4 1 C16 H17 Cl N11 O10 [ C16 H17 Cl N11 O10, overall=42.17, db=0.00, mfg=84.34 ] C16 H17 Cl N11 O10 - 558.0856 1.422 42.17 (557.0783, 4086.99)(558.0777, 986.69)(559.0765, 1583.43) FindByMolecularFeature C16 H17 Cl N11 O10 1 C16 H2 Cl3 N3 O3 [ C16 H2 Cl3 N3 O3, overall=32.66, db=0.00, mfg=65.33 ] C16 H2 Cl3 N3 O3 - 388.9161 1.642 32.66 (387.9088, 2239.14)(388.9084, 809.82)(389.9061, 1858.81) FindByMolecularFeature C16 H2 Cl3 N3 O3 1 C16 H2 N2 O2 S [ C16 H2 N2 O2 S, overall=26.13, db=0.00, mfg=52.26 ] C16 H2 N2 O2 S - 285.9835 1.117 26.13 (284.9762, 2420.8)(285.9831, 790.2) FindByMolecularFeature C16 H2 N2 O2 S 1 C16 H21 N S [ C16 H21 N S, overall=23.81, db=0.00, mfg=47.62 ] C16 H21 N S - 259.1398 2.211 23.81 (258.1322, 1776.04)(318.154, 1122.35)(304.1382, 1000.64) FindByMolecularFeature C16 H21 N S 1 C16 H22 N2 O4 -2.928 [ C16 H22 N2 O4, overall=42.78, db=0.00, mfg=85.56 ] C16 H22 N2 O4 -2.928 - 306.1576 2.928 42.78 (305.1503, 8596.79)(306.1536, 1600.23)(351.1556, 685.54) FindByMolecularFeature C16 H22 N2 O4 1 C16 H3 N S2 -1.602 [ C16 H3 N S2, overall=31.06, db=0.00, mfg=62.12 ] C16 H3 N S2 -1.602 - 272.9705 1.602 31.06 (271.9633, 2530.2)(272.9663, 754.09) FindByMolecularFeature C16 H3 N S2 1 C16 H3 N S2 -1.918 [ C16 H3 N S2, overall=32.23, db=0.00, mfg=64.47 ] C16 H3 N S2 -1.918 - 272.9701 1.918 32.23 (271.9628, 3477.79)(272.9648, 664.38) FindByMolecularFeature C16 H3 N S2 1 C16 H3 N3 O5 S [ C16 H3 N3 O5 S, overall=29.76, db=0.00, mfg=59.52 ] C16 H3 N3 O5 S - 348.9793 1.597 29.76 (347.972, 2797.47)(348.9763, 954.19) FindByMolecularFeature C16 H3 N3 O5 S 1 C16 H32 Cl2 N10 O2 S [ C16 H32 Cl2 N10 O2 S, overall=23.81, db=0.00, mfg=47.61 ] C16 H32 Cl2 N10 O2 S - 498.1813 1.69 23.81 (533.1501, 1893.21)(497.1749, 1860.07)(498.1804, 1229.24)(499.1736, 1087.6) FindByMolecularFeature C16 H32 Cl2 N10 O2 S 1 C16 H9 Cl2 O S2 [ C16 H9 Cl2 O S2, overall=23.81, db=0.00, mfg=47.62 ] C16 H9 Cl2 O S2 - 350.9472 1.673 23.81 (349.9399, 1652.52)(395.9455, 734.14) FindByMolecularFeature C16 H9 Cl2 O S2 1 C17 H N2 S2 [ C17 H N2 S2, overall=30.38, db=0.00, mfg=60.77 ] C17 H N2 S2 - 296.9575 0.922 30.38 (295.9502, 2507.22)(296.954, 754.25) FindByMolecularFeature C17 H N2 S2 1 C17 H10 Cl2 N3 O10 S [ C17 H10 Cl2 N3 O10 S, overall=23.81, db=0.00, mfg=47.62 ] C17 H10 Cl2 N3 O10 S - 517.9452 1.428 23.81 (516.9391, 1702.07)(576.9578, 2051.11)(577.9561, 1210.18)(578.9543, 2175.65) FindByMolecularFeature C17 H10 Cl2 N3 O10 S 1 C17 H10 N3 O2 [ C17 H10 N3 O2, overall=40.97, db=0.00, mfg=81.95 ] C17 H10 N3 O2 - 288.0786 3.352 40.97 (287.0737, 824.0)(333.0756, 2170.98)(334.0789, 530.56) FindByMolecularFeature C17 H10 N3 O2 1 C17 H10 N5 O2 [ C17 H10 N5 O2, overall=38.15, db=0.00, mfg=76.31 ] C17 H10 N5 O2 - 316.084 1.066 38.15 (315.0767, 3145.6)(316.0769, 767.98) FindByMolecularFeature C17 H10 N5 O2 1 C17 H13 Cl N4 O2 S5 [ C17 H13 Cl N4 O2 S5, overall=32.99, db=0.00, mfg=65.98 ] C17 H13 Cl N4 O2 S5 - 499.9394 1.428 32.99 (534.9125, 3808.57)(498.9299, 2146.14)(558.9478, 1995.13)(559.9457, 894.41)(560.9438, 1197.47) FindByMolecularFeature C17 H13 Cl N4 O2 S5 1 C17 H14 Cl O [ C17 H14 Cl O, overall=23.81, db=0.00, mfg=47.61 ] C17 H14 Cl O - 269.0736 2.104 23.81 (268.066, 709.94)(314.0719, 2149.67) FindByMolecularFeature C17 H14 Cl O 1 C17 H14 N S [ C17 H14 N S, overall=28.29, db=0.00, mfg=56.58 ] C17 H14 N S - 264.0847 6.045 28.29 (263.0768, 988.12)(323.0988, 2186.09)(324.1051, 679.36) FindByMolecularFeature C17 H14 N S 1 C17 H2 N2 S [ C17 H2 N2 S, overall=33.91, db=0.00, mfg=67.82 ] C17 H2 N2 S - 265.9926 1.195 33.91 (264.9855, 33085.21)(265.989, 8495.2)(310.9874, 984.27) FindByMolecularFeature C17 H2 N2 S 1 C17 H21 Cl N5 O6 S4 [ C17 H21 Cl N5 O6 S4, overall=32.29, db=0.00, mfg=64.58 ] C17 H21 Cl N5 O6 S4 - 554.0037 1.422 32.29 (552.9964, 2383.25)(554.0161, 820.86)(554.9961, 1511.84) FindByMolecularFeature C17 H21 Cl N5 O6 S4 1 C17 H25 Cl N4 O13 S3 [ C17 H25 Cl N4 O13 S3, overall=40.48, db=0.00, mfg=80.96 ] C17 H25 Cl N4 O13 S3 - 624.0263 1.417 40.48 (623.019, 2815.52)(624.023, 795.37)(625.0166, 1584.78) FindByMolecularFeature C17 H25 Cl N4 O13 S3 1 C17 H3 N3 O6 -7.901 [ C17 H3 N3 O6, overall=34.46, db=0.00, mfg=68.92 ] C17 H3 N3 O6 -7.901 - 345.0021 7.901 34.46 (343.9948, 3276.01)(344.9972, 995.66) FindByMolecularFeature C17 H3 N3 O6 1 C17 H4 N2 O2 -2.498 [ C17 H4 N2 O2, overall=41.36, db=0.00, mfg=82.73 ] C17 H4 N2 O2 -2.498 - 268.027 2.498 41.36 (302.9969, 1365.0)(267.0205, 4373.79)(268.0229, 971.13)(327.0398, 1461.87) FindByMolecularFeature C17 H4 N2 O2 1 C17 H5 N O7 [ C17 H5 N O7, overall=40.07, db=0.00, mfg=80.15 ] C17 H5 N O7 - 335.0069 2.906 40.07 (333.9997, 4713.23)(335.0047, 910.61) FindByMolecularFeature C17 H5 N O7 1 C18 H2 N O2 -2.296 [ C18 H2 N O2, overall=36.87, db=0.00, mfg=73.73 ] C18 H2 N O2 -2.296 - 264.0099 2.296 36.87 (263.0026, 6048.88)(264.0033, 972.47) FindByMolecularFeature C18 H2 N O2 1 C18 H21 Cl N2 O5 [ C18 H21 Cl N2 O5, overall=23.81, db=0.00, mfg=47.62 ] C18 H21 Cl N2 O5 - 380.1119 3.586 23.81 (379.1042, 1748.53)(425.1121, 693.02) FindByMolecularFeature C18 H21 Cl N2 O5 1 C18 H25 Cl2 N15 O S3 [ C18 H25 Cl2 N15 O S3, overall=34.08, db=0.00, mfg=68.16 ] C18 H25 Cl2 N15 O S3 - 633.0899 1.143 34.08 (632.0827, 1504.81)(633.0817, 710.23)(634.0814, 1346.52) FindByMolecularFeature C18 H25 Cl2 N15 O S3 1 C18 H25 N6 O [ C18 H25 N6 O, overall=33.23, db=0.00, mfg=66.46 ] C18 H25 N6 O - 341.2105 2.466 33.23 (340.2032, 6224.36)(341.1998, 1844.12) FindByMolecularFeature C18 H25 N6 O 1 C18 H3 N4 O2 S [ C18 H3 N4 O2 S, overall=27.70, db=0.00, mfg=55.41 ] C18 H3 N4 O2 S - 338.9995 1.97 27.7 (337.9922, 2576.94)(338.9885, 849.28) FindByMolecularFeature C18 H3 N4 O2 S 1 C18 H3 N4 O5 S [ C18 H3 N4 O5 S, overall=35.24, db=0.00, mfg=70.49 ] C18 H3 N4 O5 S - 386.9827 1.119 35.24 (385.9754, 3109.07)(386.9783, 825.51) FindByMolecularFeature C18 H3 N4 O5 S 1 C18 H44 Cl3 N16 [ C18 H44 Cl3 N16, overall=23.81, db=0.00, mfg=47.62 ] C18 H44 Cl3 N16 - 589.2983 2.419 23.81 (624.2694, 1321.52)(588.2901, 8753.03) FindByMolecularFeature C18 H44 Cl3 N16 1 C19 H N S2 [ C19 H N S2, overall=26.91, db=0.00, mfg=53.82 ] C19 H N S2 - 306.955 1.028 26.91 (305.9477, 2064.67)(306.9477, 647.29) FindByMolecularFeature C19 H N S2 1 C19 H11 N S2 [ C19 H11 N S2, overall=23.81, db=0.00, mfg=47.62 ] C19 H11 N S2 - 317.0332 1.336 23.81 (352.0027, 2700.0)(316.0256, 767.51) FindByMolecularFeature C19 H11 N S2 1 C19 H2 O11 S2 [ C19 H2 O11 S2, overall=28.98, db=0.00, mfg=57.95 ] C19 H2 O11 S2 - 469.9028 5.741 28.98 (468.8955, 5496.9)(469.9016, 1238.28) FindByMolecularFeature C19 H2 O11 S2 1 C19 H28 N14 O5 [ C19 H28 N14 O5, overall=38.14, db=0.00, mfg=76.28 ] C19 H28 N14 O5 - 532.2363 5.684 38.14 (531.229, 1100.07)(577.2345, 5316.24)(578.2381, 1680.52) FindByMolecularFeature C19 H28 N14 O5 1 C19 H3 N O S [ C19 H3 N O S, overall=32.54, db=0.00, mfg=65.08 ] C19 H3 N O S - 292.9948 1.967 32.54 (291.9871, 962.64)(337.9931, 2709.47)(338.9939, 1022.72)(339.9944, 687.33) FindByMolecularFeature C19 H3 N O S 1 C19 N O5 S [ C19 N O5 S, overall=34.37, db=0.00, mfg=68.74 ] C19 N O5 S - 353.9499 2.234 34.37 (352.9411, 667.41)(398.9485, 2922.57)(399.95, 748.67) FindByMolecularFeature C19 N O5 S 1 C20 H Cl N O21 S3 [ C20 H Cl N O21 S3, overall=40.22, db=0.00, mfg=80.44 ] C20 H Cl N O21 S3 - 721.788 5.752 40.22 (720.7808, 2945.46)(721.7838, 874.31)(722.7796, 1378.8) FindByMolecularFeature C20 H Cl N O21 S3 1 C20 H N S -1.663 [ C20 H N S, overall=22.60, db=0.00, mfg=45.21 ] C20 H N S -1.663 - 286.9857 1.663 22.6 (285.9784, 1638.21)(286.9802, 580.45) FindByMolecularFeature C20 H N S 1 C20 H17 Cl N2 O3 S2 [ C20 H17 Cl N2 O3 S2, overall=32.53, db=0.00, mfg=65.06 ] C20 H17 Cl N2 O3 S2 - 432.0398 1.039 32.53 (431.0325, 1666.17)(432.0335, 657.81)(433.0224, 882.15) FindByMolecularFeature C20 H17 Cl N2 O3 S2 1 C20 H18 N18 O4 [ C20 H18 N18 O4, overall=32.51, db=0.00, mfg=65.02 ] C20 H18 N18 O4 - 574.177 1.064 32.51 (573.1697, 2278.56)(574.1604, 737.05) FindByMolecularFeature C20 H18 N18 O4 1 C20 H18 N2 O S2 [ C20 H18 N2 O S2, overall=23.81, db=0.00, mfg=47.62 ] C20 H18 N2 O S2 - 366.0872 1.162 23.81 (365.0806, 2056.21)(767.1415, 1216.54) FindByMolecularFeature C20 H18 N2 O S2 1 C20 H2 N O7 S [ C20 H2 N O7 S, overall=29.78, db=0.00, mfg=59.56 ] C20 H2 N O7 S - 399.9558 2.326 29.78 (398.9485, 2809.08)(399.9504, 1114.08) FindByMolecularFeature C20 H2 N O7 S 1 C20 H2 N3 O3 S2 [ C20 H2 N3 O3 S2, overall=34.61, db=0.00, mfg=69.22 ] C20 H2 N3 O3 S2 - 395.9519 1.196 34.61 (394.9446, 6001.5)(395.9507, 1900.3)(396.9479, 1405.6) FindByMolecularFeature C20 H2 N3 O3 S2 1 C20 H23 Cl N3 O3 S4 [ C20 H23 Cl N3 O3 S4, overall=23.81, db=0.00, mfg=47.62 ] C20 H23 Cl N3 O3 S4 - 516.0291 1.421 23.81 (550.9967, 2198.17)(515.0238, 1583.0) FindByMolecularFeature C20 H23 Cl N3 O3 S4 1 C20 H3 N2 O4 [ C20 H3 N2 O4, overall=33.50, db=0.00, mfg=67.01 ] C20 H3 N2 O4 - 335.0067 2.768 33.5 (333.9994, 2725.99)(335.0078, 667.36) FindByMolecularFeature C20 H3 N2 O4 1 C20 H31 N10 O4 [ C20 H31 N10 O4, overall=40.91, db=0.00, mfg=81.81 ] C20 H31 N10 O4 - 475.2532 1.07 40.91 (474.2459, 4147.96)(475.2474, 933.37) FindByMolecularFeature C20 H31 N10 O4 1 C20 H4 N O23 S [ C20 H4 N O23 S, overall=27.30, db=0.00, mfg=54.60 ] C20 H4 N O23 S - 657.8919 6.018 27.3 (656.8847, 1772.09)(657.8785, 509.2) FindByMolecularFeature C20 H4 N O23 S 1 C21 H10 N10 O6 [ C21 H10 N10 O6, overall=35.25, db=0.00, mfg=70.50 ] C21 H10 N10 O6 - 498.0766 1.495 35.25 (497.0693, 5630.44)(498.0804, 1661.57) FindByMolecularFeature C21 H10 N10 O6 1 C21 H20 N13 O14 [ C21 H20 N13 O14, overall=37.85, db=0.00, mfg=75.69 ] C21 H20 N13 O14 - 678.1254 1.216 37.85 (677.1181, 2072.74)(678.1193, 621.37) FindByMolecularFeature C21 H20 N13 O14 1 C21 H24 N S4 [ C21 H24 N S4, overall=38.33, db=0.00, mfg=76.65 ] C21 H24 N S4 - 418.08 0.929 38.33 (417.0727, 2909.09)(418.0749, 958.92)(419.0663, 988.97) FindByMolecularFeature C21 H24 N S4 1 C21 H4 O7 [ C21 H4 O7, overall=32.29, db=0.00, mfg=64.58 ] C21 H4 O7 - 367.9957 2.973 32.29 (366.9884, 2146.74)(367.9911, 798.88) FindByMolecularFeature C21 H4 O7 1 C21 H6 N O5 S2 [ C21 H6 N O5 S2, overall=23.81, db=0.00, mfg=47.62 ] C21 H6 N O5 S2 - 415.9693 1.873 23.81 (414.9623, 1827.32)(415.9641, 855.76)(460.9669, 1153.41) FindByMolecularFeature C21 H6 N O5 S2 1 C22 H34 N13 O13 [ C22 H34 N13 O13, overall=38.00, db=0.00, mfg=76.00 ] C22 H34 N13 O13 - 688.2401 6.068 38 (687.233, 1359.62)(733.2383, 5713.43)(734.2406, 1685.99) FindByMolecularFeature C22 H34 N13 O13 1 C22 H37 Cl2 N5 S4 [ C22 H37 Cl2 N5 S4, overall=42.43, db=0.00, mfg=84.85 ] C22 H37 Cl2 N5 S4 - 569.1298 1.674 42.43 (568.1225, 2660.66)(569.1278, 1074.41)(570.1196, 2626.78)(571.1268, 542.06)(572.1193, 898.36) FindByMolecularFeature C22 H37 Cl2 N5 S4 1 C23 H N2 O3 [ C23 H N2 O3, overall=36.44, db=0.00, mfg=72.88 ] C23 H N2 O3 - 352.9987 1.197 36.44 (351.9915, 10651.7)(352.9918, 3173.51) FindByMolecularFeature C23 H N2 O3 1 C23 H N2 O3 S [ C23 H N2 O3 S, overall=30.94, db=0.00, mfg=61.88 ] C23 H N2 O3 S - 384.9721 1.406 30.94 (383.9648, 3865.68)(384.9657, 1314.75) FindByMolecularFeature C23 H N2 O3 S 1 C23 H14 N2 O8 -0.71 [ C23 H14 N2 O8, overall=37.52, db=0.00, mfg=75.04 ] C23 H14 N2 O8 -0.71 - 446.0747 0.71 37.52 (445.0674, 3499.34)(446.0736, 784.89) FindByMolecularFeature C23 H14 N2 O8 1 C23 H16 N15 O9 [ C23 H16 N15 O9, overall=36.46, db=0.00, mfg=72.92 ] C23 H16 N15 O9 - 646.1257 1.171 36.46 (645.1184, 2564.88)(646.1213, 939.65) FindByMolecularFeature C23 H16 N15 O9 1 C23 H16 N4 S [ C23 H16 N4 S, overall=23.81, db=0.00, mfg=47.62 ] C23 H16 N4 S - 380.1097 2.949 23.81 (379.1023, 2479.8)(439.1242, 966.75) FindByMolecularFeature C23 H16 N4 S 1 C23 H28 S [ C23 H28 S, overall=32.32, db=0.00, mfg=64.65 ] C23 H28 S - 336.192 1.358 32.32 (335.1849, 1860.53)(336.1863, 610.47)(381.1894, 1072.68) FindByMolecularFeature C23 H28 S 1 C23 H3 N2 S [ C23 H3 N2 S, overall=34.50, db=0.00, mfg=68.99 ] C23 H3 N2 S - 339.003 3.105 34.5 (337.9959, 699.94)(398.0174, 779.08)(384.001, 2508.35)(385.0023, 681.71) FindByMolecularFeature C23 H3 N2 S 1 C23 H31 N9 O2 S5 [ C23 H31 N9 O2 S5, overall=41.81, db=0.00, mfg=83.62 ] C23 H31 N9 O2 S5 - 625.1207 1.114 41.81 (624.1135, 4516.88)(625.1153, 1762.03)(626.1109, 1643.23) FindByMolecularFeature C23 H31 N9 O2 S5 1 C23 H4 N O25 S -5.658 [ C23 H4 N O25 S, overall=30.74, db=0.00, mfg=61.48 ] C23 H4 N O25 S -5.658 - 725.8796 5.658 30.74 (724.8724, 13926.6)(725.8748, 1909.15) FindByMolecularFeature C23 H4 N O25 S 1 C23 H41 Cl2 N O7 S4 [ C23 H41 Cl2 N O7 S4, overall=47.36, db=0.00, mfg=94.71 ] C23 H41 Cl2 N O7 S4 - 641.1132 3.252 47.36 (640.1059, 7980.97)(641.1111, 2740.88)(642.1044, 7642.85)(643.1099, 1954.49)(644.1019, 2674.15)(645.1111, 652.03)(646.1045, 299.05) FindByMolecularFeature C23 H41 Cl2 N O7 S4 1 C23 H46 Cl2 N7 O S [ C23 H46 Cl2 N7 O S, overall=31.17, db=0.00, mfg=62.34 ] C23 H46 Cl2 N7 O S - 538.291 1.335 31.17 (537.2838, 1866.85)(538.2858, 882.14)(539.2687, 1316.44) FindByMolecularFeature C23 H46 Cl2 N7 O S 1 C23 H7 N6 O13 [ C23 H7 N6 O13, overall=38.49, db=0.00, mfg=76.98 ] C23 H7 N6 O13 - 575.0074 1.504 38.49 (574.0001, 3887.68)(575.0024, 1142.79) FindByMolecularFeature C23 H7 N6 O13 1 C23 H9 N2 O14 S4 [ C23 H9 N2 O14 S4, overall=23.81, db=0.00, mfg=47.62 ] C23 H9 N2 O14 S4 - 664.8952 5.713 23.81 (663.8864, 606.44)(1364.7611, 1615.36) FindByMolecularFeature C23 H9 N2 O14 S4 1 C23 H9 N8 -2.65 [ C23 H9 N8, overall=33.47, db=0.00, mfg=66.94 ] C23 H9 N8 -2.65 - 397.0958 2.65 33.47 (396.0885, 2809.21)(397.0898, 1117.03) FindByMolecularFeature C23 H9 N8 1 C24 H18 N15 O2 [ C24 H18 N15 O2, overall=35.58, db=0.00, mfg=71.17 ] C24 H18 N15 O2 - 548.1771 2.772 35.58 (547.1699, 1876.17)(548.1701, 728.56) FindByMolecularFeature C24 H18 N15 O2 1 C24 H26 N17 O6 [ C24 H26 N17 O6, overall=36.84, db=0.00, mfg=73.68 ] C24 H26 N17 O6 - 648.2247 1.013 36.84 (647.2175, 2916.22)(648.2208, 1100.94) FindByMolecularFeature C24 H26 N17 O6 1 C24 H3 N2 O3 [ C24 H3 N2 O3, overall=27.26, db=0.00, mfg=54.53 ] C24 H3 N2 O3 - 367.0137 1.196 27.26 (366.0064, 4624.62)(367.0061, 1764.8) FindByMolecularFeature C24 H3 N2 O3 1 C24 H35 N3 S5 [ C24 H35 N3 S5, overall=40.91, db=0.00, mfg=81.83 ] C24 H35 N3 S5 - 525.1432 3.524 40.91 (524.1359, 1641.81)(525.1382, 666.65)(526.1342, 606.04) FindByMolecularFeature C24 H35 N3 S5 1 C24 H39 O3 S5 [ C24 H39 O3 S5, overall=23.81, db=0.00, mfg=47.62 ] C24 H39 O3 S5 - 535.1513 1.675 23.81 (570.1197, 1653.3)(534.1461, 1151.66) FindByMolecularFeature C24 H39 O3 S5 1 C24 H46 Cl2 N3 O14 S [ C24 H46 Cl2 N3 O14 S, overall=36.18, db=0.00, mfg=72.37 ] C24 H46 Cl2 N3 O14 S - 702.2075 1.429 36.18 (701.2002, 2420.66)(702.2029, 1093.94)(703.1999, 2102.95) FindByMolecularFeature C24 H46 Cl2 N3 O14 S 1 C24 H55 N9 O16 [ C24 H55 N9 O16, overall=23.81, db=0.00, mfg=47.62 ] C24 H55 N9 O16 - 725.3775 2.46 23.81 (760.3461, 1002.96)(724.3705, 1255.82) FindByMolecularFeature C24 H55 N9 O16 1 C24 H6 O7 [ C24 H6 O7, overall=28.92, db=0.00, mfg=57.83 ] C24 H6 O7 - 406.0145 2.232 28.92 (405.0073, 1838.45)(405.9975, 700.16) FindByMolecularFeature C24 H6 O7 1 C25 H30 N20 O2 [ C25 H30 N20 O2, overall=36.62, db=0.00, mfg=73.25 ] C25 H30 N20 O2 - 642.2864 1.494 36.62 (641.2791, 2411.53)(642.2819, 981.11) FindByMolecularFeature C25 H30 N20 O2 1 C25 H35 Cl N4 O [ C25 H35 Cl N4 O, overall=38.60, db=0.00, mfg=77.21 ] C25 H35 Cl N4 O - 442.2486 1.447 38.6 (441.2415, 5408.93)(442.2457, 1428.96)(443.2438, 1375.01)(487.2452, 686.04) FindByMolecularFeature C25 H35 Cl N4 O 1 C25 H35 N16 O2 [ C25 H35 N16 O2, overall=37.41, db=0.00, mfg=74.82 ] C25 H35 N16 O2 - 591.3128 2.235 37.41 (590.3055, 2548.81)(591.3108, 847.63) FindByMolecularFeature C25 H35 N16 O2 1 C25 H37 Cl N2 O10 [ C25 H37 Cl N2 O10, overall=42.09, db=0.00, mfg=84.17 ] C25 H37 Cl N2 O10 - 560.2138 2.53 42.09 (559.2065, 2179.86)(560.209, 691.58)(561.2062, 870.47) FindByMolecularFeature C25 H37 Cl N2 O10 1 C25 H49 N5 O11 [ C25 H49 N5 O11, overall=36.47, db=0.00, mfg=72.94 ] C25 H49 N5 O11 - 595.3437 1.477 36.47 (594.3364, 9133.33)(595.3395, 2009.32) FindByMolecularFeature C25 H49 N5 O11 1 C25 H6 N2 S [ C25 H6 N2 S, overall=32.06, db=0.00, mfg=64.11 ] C25 H6 N2 S - 366.0255 1.943 32.06 (365.0183, 2657.71)(366.0222, 1015.21) FindByMolecularFeature C25 H6 N2 S 1 C25 H8 N8 O2 [ C25 H8 N8 O2, overall=41.02, db=0.00, mfg=82.04 ] C25 H8 N8 O2 - 452.0772 0.955 41.02 (451.0699, 2905.55)(452.0728, 869.6) FindByMolecularFeature C25 H8 N8 O2 1 C25 H9 Cl3 N3 O15 S [ C25 H9 Cl3 N3 O15 S, overall=23.81, db=0.00, mfg=47.62 ] C25 H9 Cl3 N3 O15 S - 727.8765 5.709 23.81 (1454.7415, 1634.33)(1455.7385, 1199.71)(726.8747, 727.01) FindByMolecularFeature C25 H9 Cl3 N3 O15 S 1 C26 H Cl3 N O6 S5 [ C26 H Cl3 N O6 S5, overall=23.81, db=0.00, mfg=47.61 ] C26 H Cl3 N O6 S5 - 687.748 5.768 23.81 (686.7401, 1940.05)(1410.4698, 784.02) FindByMolecularFeature C26 H Cl3 N O6 S5 1 C26 H N O4 S2 [ C26 H N O4 S2, overall=27.21, db=0.00, mfg=54.42 ] C26 H N O4 S2 - 454.9334 5.671 27.21 (453.9261, 1603.24)(454.9281, 649.33) FindByMolecularFeature C26 H N O4 S2 1 C26 H19 N17 O7 [ C26 H19 N17 O7, overall=37.52, db=0.00, mfg=75.05 ] C26 H19 N17 O7 - 681.1656 1.138 37.52 (680.1583, 1993.5)(681.159, 709.36) FindByMolecularFeature C26 H19 N17 O7 1 C26 H28 Cl3 N O2 [ C26 H28 Cl3 N O2, overall=36.14, db=0.00, mfg=72.28 ] C26 H28 Cl3 N O2 - 491.1182 1.124 36.14 (490.1109, 1723.95)(491.1157, 661.79)(492.1084, 2037.13) FindByMolecularFeature C26 H28 Cl3 N O2 1 C26 H3 O30 [ C26 H3 O30, overall=28.94, db=0.00, mfg=57.87 ] C26 H3 O30 - 794.8715 5.709 28.94 (793.8642, 1969.66)(794.8641, 828.46) FindByMolecularFeature C26 H3 O30 1 C26 H32 N20 O [ C26 H32 N20 O, overall=38.95, db=0.00, mfg=77.90 ] C26 H32 N20 O - 640.3067 1.115 38.95 (639.2994, 3033.7)(640.303, 1008.04) FindByMolecularFeature C26 H32 N20 O 1 C26 H37 Cl3 N7 O4 S [ C26 H37 Cl3 N7 O4 S, overall=46.16, db=0.00, mfg=92.32 ] C26 H37 Cl3 N7 O4 S - 648.1691 1.426 46.16 (647.1634, 637.52)(707.1828, 18721.18)(708.1857, 6125.66)(709.1802, 18977.42)(710.1826, 6225.44)(711.1783, 7811.18)(693.1678, 4931.34)(694.1702, 1811.62)(695.1645, 5392.96)(696.1687, 1716.8)(697.162, 2032.81) FindByMolecularFeature C26 H37 Cl3 N7 O4 S 1 C26 H38 Cl3 [ C26 H38 Cl3, overall=23.81, db=0.00, mfg=47.62 ] C26 H38 Cl3 - 455.2066 2.428 23.81 (490.1776, 1974.39)(491.1921, 1044.86)(454.1966, 1098.72) FindByMolecularFeature C26 H38 Cl3 1 C26 H47 Cl N20 O S4 [ C26 H47 Cl N20 O S4, overall=36.78, db=0.00, mfg=73.56 ] C26 H47 Cl N20 O S4 - 818.2814 6.566 36.78 (817.2741, 1419.12)(818.276, 769.4)(819.2716, 970.26) FindByMolecularFeature C26 H47 Cl N20 O S4 1 C26 H50 N9 O4 [ C26 H50 N9 O4, overall=37.74, db=0.00, mfg=75.48 ] C26 H50 N9 O4 - 552.3977 1.184 37.74 (551.3904, 1932.9)(552.3942, 694.63) FindByMolecularFeature C26 H50 N9 O4 1 C26 H59 N23 O [ C26 H59 N23 O, overall=23.80, db=0.00, mfg=47.61 ] C26 H59 N23 O - 709.527 2.234 23.8 (744.496, 1346.09)(745.5004, 828.41)(708.5201, 1311.88) FindByMolecularFeature C26 H59 N23 O 1 C26 H7 Cl N6 O4 [ C26 H7 Cl N6 O4, overall=36.19, db=0.00, mfg=72.39 ] C26 H7 Cl N6 O4 - 502.0226 1.427 36.19 (501.0153, 2209.25)(502.0137, 892.06)(503.0141, 955.82) FindByMolecularFeature C26 H7 Cl N6 O4 1 C26 H7 O2 S [ C26 H7 O2 S, overall=30.54, db=0.00, mfg=61.08 ] C26 H7 O2 S - 383.0171 1.644 30.54 (382.0098, 2259.56)(383.0139, 958.18) FindByMolecularFeature C26 H7 O2 S 1 C27 H22 Cl O23 S3 [ C27 H22 Cl O23 S3, overall=38.59, db=0.00, mfg=77.19 ] C27 H22 Cl O23 S3 - 844.9403 1.424 38.59 (843.933, 2765.08)(844.9368, 1035.7)(845.9322, 1600.1) FindByMolecularFeature C27 H22 Cl O23 S3 1 C27 H26 Cl N2 O S2 [ C27 H26 Cl N2 O S2, overall=35.86, db=0.00, mfg=71.73 ] C27 H26 Cl N2 O S2 - 493.1172 1.125 35.86 (492.1099, 1700.95)(493.1146, 773.53)(494.1059, 1041.28) FindByMolecularFeature C27 H26 Cl N2 O S2 1 C27 H32 N28 O5 [ C27 H32 N28 O5, overall=34.25, db=0.00, mfg=68.51 ] C27 H32 N28 O5 - 828.3111 6.56 34.25 (827.3038, 2576.79)(828.3034, 1156.34) FindByMolecularFeature C27 H32 N28 O5 1 C27 H39 N3 S4 [ C27 H39 N3 S4, overall=23.81, db=0.00, mfg=47.62 ] C27 H39 N3 S4 - 533.2019 1.113 23.81 (532.1954, 991.82)(578.1997, 1111.67) FindByMolecularFeature C27 H39 N3 S4 1 C27 H5 [ C27 H5, overall=33.03, db=0.00, mfg=66.07 ] C27 H5 - 329.0378 1.879 33.03 (328.0305, 1876.34)(329.0316, 604.13) FindByMolecularFeature C27 H5 1 C27 H51 N2 O12 [ C27 H51 N2 O12, overall=37.71, db=0.00, mfg=75.43 ] C27 H51 N2 O12 - 595.3447 5.946 37.71 (594.3374, 4893.68)(595.3406, 1234.08) FindByMolecularFeature C27 H51 N2 O12 1 C27 H58 N3 O2 S5 [ C27 H58 N3 O2 S5, overall=36.01, db=0.00, mfg=72.03 ] C27 H58 N3 O2 S5 - 616.3123 2.104 36.01 (615.305, 1988.13)(616.3113, 1009.11)(617.302, 814.36) FindByMolecularFeature C27 H58 N3 O2 S5 1 C28 H N2 O17 [ C28 H N2 O17, overall=34.35, db=0.00, mfg=68.70 ] C28 H N2 O17 - 636.9259 1.215 34.35 (635.9183, 2632.26)(636.924, 777.28)(681.9254, 1011.82) FindByMolecularFeature C28 H N2 O17 1 C28 H16 Cl N12 [ C28 H16 Cl N12, overall=41.48, db=0.00, mfg=82.95 ] C28 H16 Cl N12 - 555.1317 1.267 41.48 (554.1244, 1778.58)(555.1264, 649.93)(556.122, 692.38) FindByMolecularFeature C28 H16 Cl N12 1 C28 H20 N3 [ C28 H20 N3, overall=36.32, db=0.00, mfg=72.65 ] C28 H20 N3 - 398.1649 2.519 36.32 (397.1576, 2945.84)(398.1609, 1150.84) FindByMolecularFeature C28 H20 N3 1 C28 H28 N27 S4 [ C28 H28 N27 S4, overall=33.80, db=0.00, mfg=67.60 ] C28 H28 N27 S4 - 870.1908 1.018 33.8 (869.1835, 2544.25)(870.1839, 1475.63)(871.1762, 1315.49) FindByMolecularFeature C28 H28 N27 S4 1 C28 H32 N3 O2 [ C28 H32 N3 O2, overall=37.01, db=0.00, mfg=74.03 ] C28 H32 N3 O2 - 442.2483 1.485 37.01 (441.241, 3273.96)(442.2471, 1097.84) FindByMolecularFeature C28 H32 N3 O2 1 C28 H33 N11 O4 [ C28 H33 N11 O4, overall=35.05, db=0.00, mfg=70.10 ] C28 H33 N11 O4 - 587.2709 1.903 35.05 (586.2636, 1967.06)(587.2681, 817.78) FindByMolecularFeature C28 H33 N11 O4 1 C28 H35 N13 O [ C28 H35 N13 O, overall=35.99, db=0.00, mfg=71.98 ] C28 H35 N13 O - 569.3094 0.83 35.99 (568.3021, 2960.9)(569.3009, 889.05) FindByMolecularFeature C28 H35 N13 O 1 C28 H4 N2 O15 S2 [ C28 H4 N2 O15 S2, overall=28.87, db=0.00, mfg=57.74 ] C28 H4 N2 O15 S2 - 671.9065 5.712 28.87 (670.8992, 2602.51)(671.8997, 972.19) FindByMolecularFeature C28 H4 N2 O15 S2 1 C28 H6 N5 O10 [ C28 H6 N5 O10, overall=34.46, db=0.00, mfg=68.92 ] C28 H6 N5 O10 - 572.0126 2.778 34.46 (571.0053, 1857.16)(572.0069, 729.85) FindByMolecularFeature C28 H6 N5 O10 1 C29 H O2 [ C29 H O2, overall=40.19, db=0.00, mfg=80.39 ] C29 H O2 - 380.9982 1.972 40.19 (379.9909, 2182.78)(380.9944, 616.45) FindByMolecularFeature C29 H O2 1 C29 H24 N25 O3 [ C29 H24 N25 O3, overall=34.27, db=0.00, mfg=68.55 ] C29 H24 N25 O3 - 770.2496 5.994 34.27 (769.2439, 1108.25)(815.2473, 3839.86)(816.2515, 1743.7) FindByMolecularFeature C29 H24 N25 O3 1 C3 H N3 O3 S [ C3 H N3 O3 S, overall=23.77, db=0.00, mfg=47.53 ] C3 H N3 O3 S - 158.9737 1.716 23.77 (376.9614, 1008.36)(157.9664, 1354.51) FindByMolecularFeature C3 H N3 O3 S 1 C3 H12 Cl N5 O2 [ C3 H12 Cl N5 O2, overall=23.79, db=0.00, mfg=47.59 ] C3 H12 Cl N5 O2 - 185.0687 2.261 23.79 (184.0606, 1119.45)(405.1073, 1865.98) FindByMolecularFeature C3 H12 Cl N5 O2 1 C3 H12 N3 O2 S2 [ C3 H12 N3 O2 S2, overall=23.76, db=0.00, mfg=47.53 ] C3 H12 N3 O2 S2 - 186.0362 1.109 23.76 (417.0722, 2871.22)(185.0274, 2075.96) FindByMolecularFeature C3 H12 N3 O2 S2 1 C3 H13 Cl N7 O2 [ C3 H13 Cl N7 O2, overall=23.80, db=0.00, mfg=47.60 ] C3 H13 Cl N7 O2 - 214.0825 2.268 23.8 (213.0763, 1631.8)(273.0957, 1899.89) FindByMolecularFeature C3 H13 Cl N7 O2 1 C3 H2 O7 S [ C3 H2 O7 S, overall=23.80, db=0.00, mfg=47.59 ] C3 H2 O7 S - 181.9535 2.304 23.8 (180.9467, 1814.67)(226.9504, 754.27) FindByMolecularFeature C3 H2 O7 S 1 C3 H4 Cl2 N6 [ C3 H4 Cl2 N6, overall=23.81, db=0.00, mfg=47.62 ] C3 H4 Cl2 N6 - 193.9866 2.199 23.81 (192.9802, 1519.81)(252.9993, 1227.51)(238.9844, 1147.76) FindByMolecularFeature C3 H4 Cl2 N6 1 C3 H5 Cl N5 O2 S [ C3 H5 Cl N5 O2 S, overall=23.77, db=0.00, mfg=47.54 ] C3 H5 Cl N5 O2 S - 209.9858 1.103 23.77 (418.9664, 794.07)(208.9781, 1394.45) FindByMolecularFeature C3 H5 Cl N5 O2 S 1 C3 H6 Cl2 N O -2.146 [ C3 H6 Cl2 N O, overall=23.47, db=0.00, mfg=46.95 ] C3 H6 Cl2 N O -2.146 - 141.983 2.146 23.47 (176.9526, 1048.99)(140.9757, 8363.06) FindByMolecularFeature C3 H6 Cl2 N O 1 C3 H6 N2 O3 S2 -13.362 [ C3 H6 N2 O3 S2, overall=39.68, db=0.00, mfg=79.36 ] C3 H6 N2 O3 S2 -13.362 - 181.9811 13.362 39.68 (180.9738, 10240.82)(181.978, 951.92)(182.9788, 1069.35) FindByMolecularFeature C3 H6 N2 O3 S2 1 C3 H6 N3 O4 S2 [ C3 H6 N3 O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C3 H6 N3 O4 S2 - 211.9803 1.6 23.81 (210.9727, 945.8)(256.9786, 1883.16)(257.9784, 705.96) FindByMolecularFeature C3 H6 N3 O4 S2 1 C30 H17 Cl3 N3 O S [ C30 H17 Cl3 N3 O S, overall=23.81, db=0.00, mfg=47.62 ] C30 H17 Cl3 N3 O S - 572.0106 1.428 23.81 (571.0085, 636.91)(631.0231, 1557.62)(632.0249, 994.2)(633.0207, 2029.26) FindByMolecularFeature C30 H17 Cl3 N3 O S 1 C30 H28 N25 O5 [ C30 H28 N25 O5, overall=33.67, db=0.00, mfg=67.33 ] C30 H28 N25 O5 - 818.2699 5.973 33.67 (817.2627, 1884.88)(818.2649, 938.05) FindByMolecularFeature C30 H28 N25 O5 1 C30 H32 N6 O4 [ C30 H32 N6 O4, overall=38.22, db=0.00, mfg=76.44 ] C30 H32 N6 O4 - 540.2492 1.643 38.22 (539.242, 2440.04)(540.2434, 805.35) FindByMolecularFeature C30 H32 N6 O4 1 C30 H37 N3 [ C30 H37 N3, overall=35.72, db=0.00, mfg=71.44 ] C30 H37 N3 - 439.301 1.34 35.72 (438.2937, 6184.32)(439.2878, 2025.29) FindByMolecularFeature C30 H37 N3 1 C30 H45 N26 O [ C30 H45 N26 O, overall=31.35, db=0.00, mfg=62.71 ] C30 H45 N26 O - 785.4279 1.138 31.35 (784.4206, 1740.3)(785.4204, 970.22) FindByMolecularFeature C30 H45 N26 O 1 C30 H50 N3 O22 [ C30 H50 N3 O22, overall=47.17, db=0.00, mfg=94.34 ] C30 H50 N3 O22 - 804.2871 6.549 47.17 (803.2783, 1228.6)(849.2855, 3966.19)(850.29, 1565.34)(851.2926, 558.21) FindByMolecularFeature C30 H50 N3 O22 1 C30 H51 Cl N2 O4 [ C30 H51 Cl N2 O4, overall=33.70, db=0.00, mfg=67.41 ] C30 H51 Cl N2 O4 - 538.3496 1.321 33.7 (537.3423, 2307.64)(538.3458, 1028.54)(539.3564, 1216.39) FindByMolecularFeature C30 H51 Cl N2 O4 1 C30 H7 N5 O3 [ C30 H7 N5 O3, overall=39.28, db=0.00, mfg=78.56 ] C30 H7 N5 O3 - 485.0549 1.527 39.28 (484.0476, 3096.9)(485.0503, 927.02) FindByMolecularFeature C30 H7 N5 O3 1 C30 H9 Cl3 N2 O9 S3 [ C30 H9 Cl3 N2 O9 S3, overall=23.81, db=0.00, mfg=47.62 ] C30 H9 Cl3 N2 O9 S3 - 741.8533 5.733 23.81 (1528.7021, 720.53)(740.8463, 4399.27) FindByMolecularFeature C30 H9 Cl3 N2 O9 S3 1 C31 H25 N2 O6 [ C31 H25 N2 O6, overall=36.40, db=0.00, mfg=72.80 ] C31 H25 N2 O6 - 521.1713 1.393 36.4 (520.164, 2133.52)(521.1697, 642.76) FindByMolecularFeature C31 H25 N2 O6 1 C31 H29 Cl N4 O9 S5 [ C31 H29 Cl N4 O9 S5, overall=47.20, db=0.00, mfg=94.40 ] C31 H29 Cl N4 O9 S5 - 796.0232 1.428 47.2 (795.0159, 2865.55)(796.019, 1002.24)(797.0115, 1665.46)(798.0121, 647.54)(799.0106, 515.79) FindByMolecularFeature C31 H29 Cl N4 O9 S5 1 C31 H31 N3 [ C31 H31 N3, overall=30.98, db=0.00, mfg=61.95 ] C31 H31 N3 - 445.2501 1.475 30.98 (444.2429, 3815.16)(445.2529, 1655.18) FindByMolecularFeature C31 H31 N3 1 C31 H32 N20 [ C31 H32 N20, overall=37.01, db=0.00, mfg=74.02 ] C31 H32 N20 - 684.3111 5.946 37.01 (683.3038, 4207.0)(684.3073, 1748.56) FindByMolecularFeature C31 H32 N20 1 C31 H35 N17 O2 [ C31 H35 N17 O2, overall=29.00, db=0.00, mfg=58.00 ] C31 H35 N17 O2 - 677.3183 1.417 29 (676.311, 1771.07)(677.3058, 893.58) FindByMolecularFeature C31 H35 N17 O2 1 C31 H40 N24 O4 S5 [ C31 H40 N24 O4 S5, overall=22.17, db=0.00, mfg=44.34 ] C31 H40 N24 O4 S5 - 972.2276 1.016 22.17 (971.2203, 1638.47)(972.2086, 741.41)(973.2037, 595.01) FindByMolecularFeature C31 H40 N24 O4 S5 1 C31 H46 N26 O2 [ C31 H46 N26 O2, overall=34.69, db=0.00, mfg=69.39 ] C31 H46 N26 O2 - 814.4294 2.523 34.69 (813.4222, 1223.56)(814.4235, 591.03) FindByMolecularFeature C31 H46 N26 O2 1 C32 H17 N6 O [ C32 H17 N6 O, overall=36.85, db=0.00, mfg=73.70 ] C32 H17 N6 O - 501.1466 1.668 36.85 (500.1394, 1558.0)(501.142, 658.68) FindByMolecularFeature C32 H17 N6 O 1 C32 H19 N11 O [ C32 H19 N11 O, overall=45.69, db=0.00, mfg=91.39 ] C32 H19 N11 O - 573.1774 1.079 45.69 (572.1702, 6164.01)(573.1709, 2369.2)(574.1748, 781.37) FindByMolecularFeature C32 H19 N11 O 1 C32 H34 Cl N3 O2 S2 [ C32 H34 Cl N3 O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C32 H34 Cl N3 O2 S2 - 591.1782 1.339 23.81 (590.171, 1015.46)(591.1769, 664.9)(592.1664, 981.62)(636.1763, 664.98) FindByMolecularFeature C32 H34 Cl N3 O2 S2 1 C32 H34 Cl2 N20 O6 S [ C32 H34 Cl2 N20 O6 S, overall=23.81, db=0.00, mfg=47.62 ] C32 H34 Cl2 N20 O6 S - 896.2097 1.011 23.81 (895.2068, 1102.05)(896.1973, 892.83)(897.202, 872.73)(941.205, 1113.7) FindByMolecularFeature C32 H34 Cl2 N20 O6 S 1 C32 H36 N4 O3 -2.524 [ C32 H36 N4 O3, overall=38.67, db=0.00, mfg=77.33 ] C32 H36 N4 O3 -2.524 - 524.2784 2.524 38.67 (559.2472, 1409.84)(523.2719, 2158.27)(524.2742, 728.9) FindByMolecularFeature C32 H36 N4 O3 1 C32 H60 N O S5 [ C32 H60 N O S5, overall=37.20, db=0.00, mfg=74.40 ] C32 H60 N O S5 - 634.3268 2.946 37.2 (633.3195, 2388.8)(634.3209, 1000.99)(635.3285, 822.34) FindByMolecularFeature C32 H60 N O S5 1 C33 H19 N14 O2 [ C33 H19 N14 O2, overall=32.72, db=0.00, mfg=65.45 ] C33 H19 N14 O2 - 643.1815 3.256 32.72 (642.174, 1166.82)(702.1955, 1136.76)(703.1991, 599.38) FindByMolecularFeature C33 H19 N14 O2 1 C33 H24 N8 [ C33 H24 N8, overall=28.97, db=0.00, mfg=57.95 ] C33 H24 N8 - 532.2109 2.445 28.97 (567.181, 802.49)(531.2033, 1206.1)(532.2093, 659.98) FindByMolecularFeature C33 H24 N8 1 C33 H25 Cl N3 O2 S [ C33 H25 Cl N3 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C33 H25 Cl N3 O2 S - 562.1375 1.04 23.81 (561.1316, 1542.4)(562.131, 1073.93)(563.1295, 881.11)(607.1338, 906.36) FindByMolecularFeature C33 H25 Cl N3 O2 S 1 C33 H40 N25 O9 [ C33 H40 N25 O9, overall=29.62, db=0.00, mfg=59.24 ] C33 H40 N25 O9 - 930.3435 5.677 29.62 (929.3363, 2620.35)(930.3455, 995.31) FindByMolecularFeature C33 H40 N25 O9 1 C33 H49 N23 O2 [ C33 H49 N23 O2, overall=35.77, db=0.00, mfg=71.55 ] C33 H49 N23 O2 - 799.4449 1.126 35.77 (798.4376, 1282.84)(799.4394, 554.59) FindByMolecularFeature C33 H49 N23 O2 1 C33 H56 N29 O7 [ C33 H56 N29 O7, overall=31.85, db=0.00, mfg=63.71 ] C33 H56 N29 O7 - 970.4917 1.072 31.85 (969.4844, 2082.85)(970.4887, 1098.45) FindByMolecularFeature C33 H56 N29 O7 1 C33 H9 N11 O25 -2.246 [ C33 H9 N11 O25, overall=31.76, db=0.00, mfg=63.51 ] C33 H9 N11 O25 -2.246 - 958.9774 2.246 31.76 (957.9701, 2910.07)(958.9715, 779.7) FindByMolecularFeature C33 H9 N11 O25 1 C34 H15 N6 [ C34 H15 N6, overall=32.17, db=0.00, mfg=64.34 ] C34 H15 N6 - 507.1287 1.267 32.17 (506.1248, 1585.19)(507.1412, 685.6)(552.1243, 1270.58)(553.1205, 788.72)(554.123, 1301.89) FindByMolecularFeature C34 H15 N6 1 C34 H17 N9 O4 [ C34 H17 N9 O4, overall=36.06, db=0.00, mfg=72.11 ] C34 H17 N9 O4 - 615.1402 2.683 36.06 (614.1329, 1649.92)(615.1374, 677.41) FindByMolecularFeature C34 H17 N9 O4 1 C34 H25 N11 O3 [ C34 H25 N11 O3, overall=34.41, db=0.00, mfg=68.81 ] C34 H25 N11 O3 - 635.2145 1.903 34.41 (634.2073, 1731.2)(635.2104, 832.78) FindByMolecularFeature C34 H25 N11 O3 1 C34 H42 N8 O8 S [ C34 H42 N8 O8 S, overall=47.88, db=0.00, mfg=95.76 ] C34 H42 N8 O8 S - 722.2839 6.564 47.88 (721.2763, 1721.46)(781.2978, 12806.2)(782.3012, 5244.75)(783.3026, 1842.13) FindByMolecularFeature C34 H42 N8 O8 S 1 C34 H8 N5 O19 [ C34 H8 N5 O19, overall=33.63, db=0.00, mfg=67.26 ] C34 H8 N5 O19 - 789.9824 2.063 33.63 (788.9752, 2600.15)(789.9771, 806.52) FindByMolecularFeature C34 H8 N5 O19 1 C35 H11 N9 O [ C35 H11 N9 O, overall=32.20, db=0.00, mfg=64.40 ] C35 H11 N9 O - 573.1086 0.987 32.2 (572.1013, 1773.05)(573.1051, 965.95) FindByMolecularFeature C35 H11 N9 O 1 C35 H12 Cl N14 O7 S2 -2.296 [ C35 H12 Cl N14 O7 S2, overall=32.73, db=0.00, mfg=65.46 ] C35 H12 Cl N14 O7 S2 -2.296 - 839.0154 2.296 32.73 (838.0081, 1391.84)(839.0065, 783.81)(840.0027, 779.46) FindByMolecularFeature C35 H12 Cl N14 O7 S2 1 C35 H21 N15 O [ C35 H21 N15 O, overall=35.83, db=0.00, mfg=71.65 ] C35 H21 N15 O - 667.2057 2.533 35.83 (666.1984, 3088.69)(667.2008, 1420.51) FindByMolecularFeature C35 H21 N15 O 1 C35 H27 N8 O3 [ C35 H27 N8 O3, overall=30.74, db=0.00, mfg=61.48 ] C35 H27 N8 O3 - 607.2201 1.576 30.74 (606.2129, 1668.27)(607.2167, 1004.39)(652.2181, 1162.11) FindByMolecularFeature C35 H27 N8 O3 1 C36 H11 N12 O [ C36 H11 N12 O, overall=29.96, db=0.00, mfg=59.92 ] C36 H11 N12 O - 627.1192 1.119 29.96 (626.1119, 2617.98)(627.11, 1369.31) FindByMolecularFeature C36 H11 N12 O 1 C36 H27 N8 O4 [ C36 H27 N8 O4, overall=29.77, db=0.00, mfg=59.53 ] C36 H27 N8 O4 - 635.2148 2.53 29.77 (634.2079, 1084.22)(680.2127, 1340.94)(681.2176, 833.17) FindByMolecularFeature C36 H27 N8 O4 1 C36 H33 N2 -1.532 [ C36 H33 N2, overall=31.37, db=0.00, mfg=62.74 ] C36 H33 N2 -1.532 - 493.2641 1.532 31.37 (492.2568, 2185.06)(493.2629, 1085.16) FindByMolecularFeature C36 H33 N2 1 C36 H60 N3 O29 [ C36 H60 N3 O29, overall=31.71, db=0.00, mfg=63.43 ] C36 H60 N3 O29 - 998.3308 5.68 31.71 (997.3235, 2603.45)(998.3288, 805.24) FindByMolecularFeature C36 H60 N3 O29 1 C37 H27 N8 O [ C37 H27 N8 O, overall=33.63, db=0.00, mfg=67.26 ] C37 H27 N8 O - 599.2301 1.036 33.63 (598.2229, 2882.96)(599.2298, 1169.55) FindByMolecularFeature C37 H27 N8 O 1 C37 H31 N [ C37 H31 N, overall=33.64, db=0.00, mfg=67.28 ] C37 H31 N - 489.2476 1.738 33.64 (488.2403, 2266.21)(489.2398, 924.26) FindByMolecularFeature C37 H31 N 1 C37 H35 Cl N9 O2 [ C37 H35 Cl N9 O2, overall=35.36, db=0.00, mfg=70.72 ] C37 H35 Cl N9 O2 - 672.2609 1.407 35.36 (671.2536, 1706.95)(672.2545, 1082.92)(673.2505, 842.44) FindByMolecularFeature C37 H35 Cl N9 O2 1 C37 H37 N14 [ C37 H37 N14, overall=23.23, db=0.00, mfg=46.45 ] C37 H37 N14 - 677.3355 1.449 23.23 (676.3282, 1510.67)(677.3145, 827.19) FindByMolecularFeature C37 H37 N14 1 C37 H57 Cl2 N6 O2 S [ C37 H57 Cl2 N6 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C37 H57 Cl2 N6 O2 S - 719.3638 1.12 23.81 (1437.7201, 1889.83)(1438.725, 1584.3)(1439.7261, 901.41)(718.3568, 807.26) FindByMolecularFeature C37 H57 Cl2 N6 O2 S 1 C38 H19 N10 [ C38 H19 N10, overall=28.89, db=0.00, mfg=57.79 ] C38 H19 N10 - 615.1796 1.121 28.89 (614.1727, 1461.41)(615.1713, 806.68)(660.1774, 1007.07) FindByMolecularFeature C38 H19 N10 1 C38 H29 N6 O2 [ C38 H29 N6 O2, overall=36.73, db=0.00, mfg=73.45 ] C38 H29 N6 O2 - 601.2351 3.556 36.73 (600.2279, 1844.23)(601.2308, 722.94) FindByMolecularFeature C38 H29 N6 O2 1 C38 H32 N11 [ C38 H32 N11, overall=34.78, db=0.00, mfg=69.55 ] C38 H32 N11 - 642.2833 2.128 34.78 (641.2758, 1342.38)(642.2808, 597.77)(687.2821, 700.03) FindByMolecularFeature C38 H32 N11 1 C38 H48 N21 [ C38 H48 N21, overall=32.53, db=0.00, mfg=65.07 ] C38 H48 N21 - 798.4386 1.152 32.53 (797.4314, 2949.36)(798.436, 1559.53) FindByMolecularFeature C38 H48 N21 1 C38 H7 N O6 S5 [ C38 H7 N O6 S5, overall=23.81, db=0.00, mfg=47.62 ] C38 H7 N O6 S5 - 732.8841 5.715 23.81 (731.8804, 1168.54)(1500.7314, 1260.6) FindByMolecularFeature C38 H7 N O6 S5 1 C39 H17 [ C39 H17, overall=31.36, db=0.00, mfg=62.73 ] C39 H17 - 485.1347 0.963 31.36 (484.1275, 2638.34)(485.1306, 1343.61) FindByMolecularFeature C39 H17 1 C39 H17 N6 [ C39 H17 N6, overall=34.52, db=0.00, mfg=69.03 ] C39 H17 N6 - 569.1515 0.942 34.52 (568.1458, 1139.72)(614.1492, 2488.7)(615.1514, 1175.79) FindByMolecularFeature C39 H17 N6 1 C39 H29 N O3 [ C39 H29 N O3, overall=25.47, db=0.00, mfg=50.94 ] C39 H29 N O3 - 559.2105 6.053 25.47 (558.2032, 2531.0)(559.2211, 1499.47) FindByMolecularFeature C39 H29 N O3 1 C39 H30 N5 S5 [ C39 H30 N5 S5, overall=34.66, db=0.00, mfg=69.33 ] C39 H30 N5 S5 - 728.1127 1.06 34.66 (727.1054, 2477.07)(728.1038, 1533.14)(729.1009, 956.95) FindByMolecularFeature C39 H30 N5 S5 1 C39 H5 Cl N2 O2 [ C39 H5 Cl N2 O2, overall=32.11, db=0.00, mfg=64.22 ] C39 H5 Cl N2 O2 - 568.0058 1.107 32.11 (566.9985, 1261.15)(567.9975, 746.65)(568.9943, 729.78) FindByMolecularFeature C39 H5 Cl N2 O2 1 C39 H50 N6 O9 S5 [ C39 H50 N6 O9 S5, overall=32.64, db=0.00, mfg=65.28 ] C39 H50 N6 O9 S5 - 906.2229 5.988 32.64 (905.213, 951.96)(951.2219, 1902.77)(952.2246, 917.56)(953.2349, 843.14) FindByMolecularFeature C39 H50 N6 O9 S5 1 C4 H Cl N O2 S [ C4 H Cl N O2 S, overall=22.16, db=0.00, mfg=44.33 ] C4 H Cl N O2 S - 161.9427 2.133 22.16 (160.9354, 11359.8)(206.9407, 637.56) FindByMolecularFeature C4 H Cl N O2 S 1 C4 H Cl2 O9 S [ C4 H Cl2 O9 S, overall=23.81, db=0.00, mfg=47.61 ] C4 H Cl2 O9 S - 294.872 1.353 23.81 (329.8416, 829.39)(293.8646, 2225.53) FindByMolecularFeature C4 H Cl2 O9 S 1 C4 H N3 O5 S [ C4 H N3 O5 S, overall=26.54, db=0.00, mfg=53.08 ] C4 H N3 O5 S - 202.9649 1.409 26.54 (201.9576, 7196.91)(202.9577, 1520.56) FindByMolecularFeature C4 H N3 O5 S 1 C4 H10 Cl2 N3 O [ C4 H10 Cl2 N3 O, overall=23.81, db=0.00, mfg=47.62 ] C4 H10 Cl2 N3 O - 186.0205 1.51 23.81 (431.0573, 1349.37)(185.0128, 1971.2) FindByMolecularFeature C4 H10 Cl2 N3 O 1 C4 H10 N O S [ C4 H10 N O S, overall=42.36, db=0.00, mfg=84.71 ] C4 H10 N O S - 120.0486 1.191 42.36 (119.0408, 56939.12)(120.0442, 4200.24)(165.0469, 300213.78)(166.0501, 34119.84)(167.0531, 4227.3)(168.0589, 581.65) FindByMolecularFeature C4 H10 N O S 1 C4 H10 N O2 S [ C4 H10 N O2 S, overall=26.41, db=0.00, mfg=52.82 ] C4 H10 N O2 S - 136.0442 1.194 26.41 (135.0382, 1093.58)(195.0577, 5031.76)(196.0563, 1066.73) FindByMolecularFeature C4 H10 N O2 S 1 C4 H11 O S [ C4 H11 O S, overall=30.09, db=0.00, mfg=60.18 ] C4 H11 O S - 107.0531 1.195 30.09 (106.0458, 7440.62)(107.0497, 1274.33) FindByMolecularFeature C4 H11 O S 1 C4 H14 N4 O S2 [ C4 H14 N4 O S2, overall=23.81, db=0.00, mfg=47.62 ] C4 H14 N4 O S2 - 198.0622 1.615 23.81 (197.0536, 2204.59)(257.0768, 2045.3) FindByMolecularFeature C4 H14 N4 O S2 1 C4 H2 Cl2 O [ C4 H2 Cl2 O, overall=23.80, db=0.00, mfg=47.59 ] C4 H2 Cl2 O - 135.9477 2.346 23.8 (134.9401, 3597.56)(180.9464, 1416.51) FindByMolecularFeature C4 H2 Cl2 O 1 C4 H3 N3 S3 [ C4 H3 N3 S3, overall=35.71, db=0.00, mfg=71.42 ] C4 H3 N3 S3 - 188.949 1.248 35.71 (187.9417, 30593.07)(188.9426, 5616.87)(189.9418, 1082.83) FindByMolecularFeature C4 H3 N3 S3 1 C4 H4 Cl N3 [ C4 H4 Cl N3, overall=23.78, db=0.00, mfg=47.55 ] C4 H4 Cl N3 - 129.01 2.259 23.78 (303.0185, 1630.32)(128.0022, 716.89) FindByMolecularFeature C4 H4 Cl N3 1 C4 H6 N2 O2 S2 [ C4 H6 N2 O2 S2, overall=23.74, db=0.00, mfg=47.49 ] C4 H6 N2 O2 S2 - 177.9868 13.433 23.74 (176.9793, 3406.5)(222.9851, 3558.6) FindByMolecularFeature C4 H6 N2 O2 S2 1 C4 H6 S [ C4 H6 S, overall=23.73, db=0.00, mfg=47.45 ] C4 H6 S - 86.0185 2.747 23.73 (231.0517, 1107.41)(85.0109, 986.71) FindByMolecularFeature C4 H6 S 1 C4 H7 Cl3 N5 O S [ C4 H7 Cl3 N5 O S, overall=23.79, db=0.00, mfg=47.57 ] C4 H7 Cl3 N5 O S - 277.9434 7.285 23.79 (276.9363, 1208.26)(322.9415, 2599.33)(323.9422, 980.76)(324.9406, 865.57) FindByMolecularFeature C4 H7 Cl3 N5 O S 1 C40 H15 N6 O23 [ C40 H15 N6 O23, overall=28.11, db=0.00, mfg=56.22 ] C40 H15 N6 O23 - 947.0193 2.219 28.11 (946.012, 1575.01)(947.0109, 879.59) FindByMolecularFeature C40 H15 N6 O23 1 C40 H17 N12 O [ C40 H17 N12 O, overall=32.19, db=0.00, mfg=64.38 ] C40 H17 N12 O - 681.1639 1.078 32.19 (680.1567, 2120.63)(681.1607, 1201.08) FindByMolecularFeature C40 H17 N12 O 1 C40 H2 Cl2 N6 O4 S3 [ C40 H2 Cl2 N6 O4 S3, overall=23.81, db=0.00, mfg=47.62 ] C40 H2 Cl2 N6 O4 S3 - 795.8646 5.67 23.81 (1590.7189, 1449.05)(794.8604, 899.2) FindByMolecularFeature C40 H2 Cl2 N6 O4 S3 1 C40 H31 Cl N2 O3 [ C40 H31 Cl N2 O3, overall=36.55, db=0.00, mfg=73.10 ] C40 H31 Cl N2 O3 - 622.2016 2.537 36.55 (621.1943, 1815.88)(622.1989, 999.66)(623.1962, 962.26) FindByMolecularFeature C40 H31 Cl N2 O3 1 C40 H36 N5 O4 [ C40 H36 N5 O4, overall=30.72, db=0.00, mfg=61.44 ] C40 H36 N5 O4 - 650.2745 1.518 30.72 (685.2437, 810.74)(649.2624, 805.62)(695.2739, 2350.99)(696.2799, 1291.06) FindByMolecularFeature C40 H36 N5 O4 1 C40 H37 Cl N4 O2 S2 [ C40 H37 Cl N4 O2 S2, overall=36.83, db=0.00, mfg=73.65 ] C40 H37 Cl N4 O2 S2 - 704.205 1.426 36.83 (703.1978, 1424.79)(704.201, 817.01)(705.1955, 893.95) FindByMolecularFeature C40 H37 Cl N4 O2 S2 1 C40 H42 N10 [ C40 H42 N10, overall=30.09, db=0.00, mfg=60.17 ] C40 H42 N10 - 662.3581 2.94 30.09 (661.3508, 1726.3)(662.3551, 1114.24) FindByMolecularFeature C40 H42 N10 1 C40 H44 N9 O [ C40 H44 N9 O, overall=34.19, db=0.00, mfg=68.38 ] C40 H44 N9 O - 666.3671 0.974 34.19 (665.3598, 1435.27)(666.361, 684.98) FindByMolecularFeature C40 H44 N9 O 1 C40 H47 N12 O2 [ C40 H47 N12 O2, overall=35.04, db=0.00, mfg=70.08 ] C40 H47 N12 O2 - 727.394 1.573 35.04 (726.3867, 2477.17)(727.3899, 1084.22) FindByMolecularFeature C40 H47 N12 O2 1 C40 H48 N S3 [ C40 H48 N S3, overall=32.55, db=0.00, mfg=65.09 ] C40 H48 N S3 - 638.2937 2.129 32.55 (637.2865, 2380.55)(638.2883, 1485.97)(639.2953, 1153.94) FindByMolecularFeature C40 H48 N S3 1 C40 H49 N24 O8 [ C40 H49 N24 O8, overall=30.22, db=0.00, mfg=60.45 ] C40 H49 N24 O8 - 993.4169 1.109 30.22 (992.4096, 1549.91)(993.4105, 1042.22) FindByMolecularFeature C40 H49 N24 O8 1 C41 H39 N [ C41 H39 N, overall=29.58, db=0.00, mfg=59.15 ] C41 H39 N - 545.3054 2.5 29.58 (544.2981, 1644.84)(545.3088, 839.56) FindByMolecularFeature C41 H39 N 1 C42 H31 N2 S2 [ C42 H31 N2 S2, overall=40.52, db=0.00, mfg=81.05 ] C42 H31 N2 S2 - 627.1924 1.155 40.52 (626.1852, 3339.01)(627.1851, 1800.44)(628.1856, 849.64) FindByMolecularFeature C42 H31 N2 S2 1 C42 H74 Cl N6 O [ C42 H74 Cl N6 O, overall=35.01, db=0.00, mfg=70.02 ] C42 H74 Cl N6 O - 713.5584 2.498 35.01 (712.5511, 2559.57)(713.554, 966.59)(714.5643, 940.68) FindByMolecularFeature C42 H74 Cl N6 O 1 C43 H63 N20 O4 [ C43 H63 N20 O4, overall=31.18, db=0.00, mfg=62.37 ] C43 H63 N20 O4 - 923.5333 1.695 31.18 (922.526, 1509.92)(923.5296, 931.18) FindByMolecularFeature C43 H63 N20 O4 1 C43 H69 N8 [ C43 H69 N8, overall=34.11, db=0.00, mfg=68.22 ] C43 H69 N8 - 697.5636 1.888 34.11 (696.5563, 2135.2)(697.56, 1037.66) FindByMolecularFeature C43 H69 N8 1 C44 H28 N18 O9 [ C44 H28 N18 O9, overall=30.62, db=0.00, mfg=61.24 ] C44 H28 N18 O9 - 952.2293 5.994 30.62 (951.222, 1825.09)(952.2226, 1097.76) FindByMolecularFeature C44 H28 N18 O9 1 C44 H36 N2 O3 [ C44 H36 N2 O3, overall=31.79, db=0.00, mfg=63.58 ] C44 H36 N2 O3 - 640.2722 1.709 31.79 (639.2649, 1480.18)(640.2687, 879.48) FindByMolecularFeature C44 H36 N2 O3 1 C44 H37 O2 [ C44 H37 O2, overall=30.31, db=0.00, mfg=60.61 ] C44 H37 O2 - 597.2786 3.26 30.31 (596.2713, 1408.38)(597.2788, 724.21) FindByMolecularFeature C44 H37 O2 1 C44 H38 N4 O [ C44 H38 N4 O, overall=46.27, db=0.00, mfg=92.53 ] C44 H38 N4 O - 638.3054 5.948 46.27 (637.2986, 1051.19)(683.3036, 3832.53)(684.3054, 1842.78)(685.3116, 673.19) FindByMolecularFeature C44 H38 N4 O 1 C44 H54 N24 O3 [ C44 H54 N24 O3, overall=31.37, db=0.00, mfg=62.75 ] C44 H54 N24 O3 - 966.4805 1.075 31.37 (965.4732, 28157.31)(966.4763, 17273.08) FindByMolecularFeature C44 H54 N24 O3 1 C45 H49 N2 O4 [ C45 H49 N2 O4, overall=31.87, db=0.00, mfg=63.74 ] C45 H49 N2 O4 - 681.3692 1.518 31.87 (680.3619, 2240.82)(681.3655, 1328.03) FindByMolecularFeature C45 H49 N2 O4 1 C45 H57 Cl N5 O18 [ C45 H57 Cl N5 O18, overall=36.10, db=0.00, mfg=72.21 ] C45 H57 Cl N5 O18 - 990.3382 1.435 36.1 (989.3309, 1704.36)(990.3375, 882.98)(991.3299, 918.68) FindByMolecularFeature C45 H57 Cl N5 O18 1 C45 H91 N4 S [ C45 H91 N4 S, overall=23.79, db=0.00, mfg=47.58 ] C45 H91 N4 S - 719.6976 5.772 23.79 (1438.3854, 561.01)(1484.4027, 662.51)(718.689, 1435.92) FindByMolecularFeature C45 H91 N4 S 1 C45 H93 Cl2 N6 [ C45 H93 Cl2 N6, overall=23.80, db=0.00, mfg=47.61 ] C45 H93 Cl2 N6 - 787.685 5.774 23.8 (1620.368, 609.7)(786.6767, 1771.28)(1610.3477, 683.62) FindByMolecularFeature C45 H93 Cl2 N6 1 C46 H2 N2 O5 [ C46 H2 N2 O5, overall=32.66, db=0.00, mfg=65.33 ] C46 H2 N2 O5 - 661.9968 1.478 32.66 (660.9896, 2237.37)(661.9917, 1182.46) FindByMolecularFeature C46 H2 N2 O5 1 C46 H42 N2 O3 [ C46 H42 N2 O3, overall=25.13, db=0.00, mfg=50.26 ] C46 H42 N2 O3 - 670.3166 1.501 25.13 (669.3093, 1245.55)(670.3127, 860.42) FindByMolecularFeature C46 H42 N2 O3 1 C46 H89 N7 O2 [ C46 H89 N7 O2, overall=23.79, db=0.00, mfg=47.57 ] C46 H89 N7 O2 - 771.7072 5.773 23.79 (1542.4012, 734.66)(770.7003, 2235.24) FindByMolecularFeature C46 H89 N7 O2 1 C47 H44 N8 O4 S5 [ C47 H44 N8 O4 S5, overall=26.76, db=0.00, mfg=53.52 ] C47 H44 N8 O4 S5 - 944.2103 1.012 26.76 (943.203, 1596.62)(944.1996, 1203.62)(945.1948, 999.39) FindByMolecularFeature C47 H44 N8 O4 S5 1 C47 H45 O3 [ C47 H45 O3, overall=31.46, db=0.00, mfg=62.91 ] C47 H45 O3 - 657.337 1.517 31.46 (656.3297, 1717.25)(657.3282, 1114.12)(658.3403, 674.52) FindByMolecularFeature C47 H45 O3 1 C48 H80 O10 [ C48 H80 O10, overall=47.71, db=0.00, mfg=95.41 ] C48 H80 O10 - 816.5752 1.836 47.71 (815.5679, 5840.86)(816.5718, 2999.44)(817.5743, 1142.29) FindByMolecularFeature C48 H80 O10 1 C49 H25 N2 O3 [ C49 H25 N2 O3, overall=30.64, db=0.00, mfg=61.28 ] C49 H25 N2 O3 - 689.1868 2.531 30.64 (688.1796, 1497.93)(689.1815, 965.41) FindByMolecularFeature C49 H25 N2 O3 1 C5 H10 N O2 S [ C5 H10 N O2 S, overall=21.25, db=0.00, mfg=42.50 ] C5 H10 N O2 S - 148.0448 1.197 21.25 (355.1034, 715.57)(147.0369, 1203.6)(193.0433, 2414.66) FindByMolecularFeature C5 H10 N O2 S 1 C5 H10 O6 S -1.842 [ C5 H10 O6 S, overall=42.24, db=0.00, mfg=84.49 ] C5 H10 O6 S -1.842 - 198.0201 1.842 42.24 (197.0132, 8015.0)(198.0105, 844.94)(199.0107, 669.43)(257.0308, 1408.13) FindByMolecularFeature C5 H10 O6 S 1 C5 H11 Cl N O7 S [ C5 H11 Cl N O7 S, overall=23.79, db=0.00, mfg=47.58 ] C5 H11 Cl N O7 S - 263.9947 1.194 23.79 (262.9871, 2004.82)(308.9932, 3687.91) FindByMolecularFeature C5 H11 Cl N O7 S 1 C5 H12 N3 S3 [ C5 H12 N3 S3, overall=23.81, db=0.00, mfg=47.61 ] C5 H12 N3 S3 - 210.0196 1.083 23.81 (209.0121, 2465.94)(255.0184, 899.12) FindByMolecularFeature C5 H12 N3 S3 1 C5 H12 N4 S3 [ C5 H12 N4 S3, overall=23.81, db=0.00, mfg=47.62 ] C5 H12 N4 S3 - 224.0231 1.188 23.81 (223.0161, 1761.49)(269.0206, 922.65) FindByMolecularFeature C5 H12 N4 S3 1 C5 H14 N S [ C5 H14 N S, overall=19.00, db=0.00, mfg=38.00 ] C5 H14 N S - 120.0869 1.091 19 (239.1637, 1306.7)(119.0801, 3218.63) FindByMolecularFeature C5 H14 N S 1 C5 H15 Cl N4 O4 [ C5 H15 Cl N4 O4, overall=23.81, db=0.00, mfg=47.62 ] C5 H15 Cl N4 O4 - 230.0789 6.05 23.81 (459.1455, 874.13)(265.0494, 1230.52)(229.0709, 864.35)(289.0928, 2270.17) FindByMolecularFeature C5 H15 Cl N4 O4 1 C5 H16 N3 S5 [ C5 H16 N3 S5, overall=23.81, db=0.00, mfg=47.62 ] C5 H16 N3 S5 - 277.9927 2.927 23.81 (276.9875, 1540.63)(322.989, 2054.32)(323.9885, 793.21) FindByMolecularFeature C5 H16 N3 S5 1 C5 H2 N O7 S [ C5 H2 N O7 S, overall=33.81, db=0.00, mfg=67.63 ] C5 H2 N O7 S - 219.9546 1.865 33.81 (218.9473, 7162.02)(219.9502, 940.4) FindByMolecularFeature C5 H2 N O7 S 1 C5 H2 O5 S [ C5 H2 O5 S, overall=27.93, db=0.00, mfg=55.85 ] C5 H2 O5 S - 173.9629 0.917 27.93 (172.9551, 1498.29)(218.9614, 3754.18)(219.9629, 847.73) FindByMolecularFeature C5 H2 O5 S 1 C5 H3 Cl N O4 S2 [ C5 H3 Cl N O4 S2, overall=36.04, db=0.00, mfg=72.08 ] C5 H3 Cl N O4 S2 - 239.9204 3.948 36.04 (238.9131, 2601.33)(239.9132, 466.24)(240.909, 937.24) FindByMolecularFeature C5 H3 Cl N O4 S2 1 C5 H4 N O [ C5 H4 N O, overall=23.74, db=0.00, mfg=47.47 ] C5 H4 N O - 94.0299 1.192 23.74 (93.0227, 3610.05)(153.0433, 1099.46) FindByMolecularFeature C5 H4 N O 1 C5 H6 Cl O4 -2.128 [ C5 H6 Cl O4, overall=23.81, db=0.00, mfg=47.61 ] C5 H6 Cl O4 -2.128 - 164.9957 2.128 23.81 (199.9649, 1153.23)(163.9887, 1688.08) FindByMolecularFeature C5 H6 Cl O4 1 C5 H7 Cl N O5 [ C5 H7 Cl N O5, overall=23.74, db=0.00, mfg=47.48 ] C5 H7 Cl N O5 - 195.9982 1.202 23.74 (194.9908, 130340.95)(240.9993, 1241.61) FindByMolecularFeature C5 H7 Cl N O5 1 C5 H8 N2 [ C5 H8 N2, overall=43.18, db=0.00, mfg=86.35 ] C5 H8 N2 - 96.0686 6.27 43.18 (95.0614, 7881.13)(96.0642, 655.68) FindByMolecularFeature C5 H8 N2 1 C5 H9 Cl N2 O [ C5 H9 Cl N2 O, overall=23.81, db=0.00, mfg=47.61 ] C5 H9 Cl N2 O - 148.0403 1.198 23.81 (147.0331, 2618.29)(207.0541, 2759.95) FindByMolecularFeature C5 H9 Cl N2 O 1 C50 H22 Cl N15 O2 [ C50 H22 Cl N15 O2, overall=26.73, db=0.00, mfg=53.47 ] C50 H22 Cl N15 O2 - 899.1783 1.037 26.73 (898.171, 1630.73)(899.169, 1145.63)(900.162, 1102.03) FindByMolecularFeature C50 H22 Cl N15 O2 1 C52 H73 O17 [ C52 H73 O17, overall=28.63, db=0.00, mfg=57.26 ] C52 H73 O17 - 969.485 1.084 28.63 (968.4777, 2792.15)(969.4841, 1688.31) FindByMolecularFeature C52 H73 O17 1 C53 H5 N5 O8 [ C53 H5 N5 O8, overall=26.87, db=0.00, mfg=53.74 ] C53 H5 N5 O8 - 839.015 2.153 26.87 (838.0077, 1371.91)(839.005, 816.43) FindByMolecularFeature C53 H5 N5 O8 1 C54 H74 N O3 S5 [ C54 H74 N O3 S5, overall=37.58, db=0.00, mfg=75.15 ] C54 H74 N O3 S5 - 944.4269 1.04 37.58 (943.4196, 2048.31)(944.4233, 1390.12)(945.4189, 1130.22) FindByMolecularFeature C54 H74 N O3 S5 1 C55 H42 N6 O [ C55 H42 N6 O, overall=27.16, db=0.00, mfg=54.31 ] C55 H42 N6 O - 802.3395 1.151 27.16 (801.3323, 1705.96)(802.3406, 1178.8) FindByMolecularFeature C55 H42 N6 O 1 C56 H68 N7 O3 S3 [ C56 H68 N7 O3 S3, overall=39.09, db=0.00, mfg=78.18 ] C56 H68 N7 O3 S3 - 982.4541 1.067 39.09 (981.4468, 2461.23)(982.4506, 1654.6)(983.449, 1207.25) FindByMolecularFeature C56 H68 N7 O3 S3 1 C58 H12 N4 [ C58 H12 N4, overall=23.81, db=0.00, mfg=47.62 ] C58 H12 N4 - 764.1069 1.024 23.81 (763.0998, 1947.44)(764.0999, 1261.77)(765.0954, 3038.51)(766.099, 2217.07)(767.0925, 1804.76)(809.1044, 666.68) FindByMolecularFeature C58 H12 N4 1 C6 Cl2 N4 O7 [ C6 Cl2 N4 O7, overall=23.81, db=0.00, mfg=47.62 ] C6 Cl2 N4 O7 - 309.9139 7.24 23.81 (308.9065, 1192.47)(354.9126, 835.57) FindByMolecularFeature C6 Cl2 N4 O7 1 C6 H N2 O6 [ C6 H N2 O6, overall=39.71, db=0.00, mfg=79.43 ] C6 H N2 O6 - 196.9835 2.304 39.71 (195.9763, 7375.71)(196.9756, 580.28) FindByMolecularFeature C6 H N2 O6 1 C6 H O8 S -1.248 [ C6 H O8 S, overall=39.35, db=0.00, mfg=78.70 ] C6 H O8 S -1.248 - 232.9387 1.248 39.35 (231.9315, 92105.04)(232.9327, 14064.83)(233.933, 5535.37) FindByMolecularFeature C6 H O8 S 1 C6 H12 O7 S [ C6 H12 O7 S, overall=35.74, db=0.00, mfg=71.47 ] C6 H12 O7 S - 228.0321 2.154 35.74 (263.003, 5568.76)(227.0235, 3820.18)(228.027, 963.77)(229.0208, 180.2) FindByMolecularFeature C6 H12 O7 S 1 C6 H13 Cl N8 O [ C6 H13 Cl N8 O, overall=23.81, db=0.00, mfg=47.62 ] C6 H13 Cl N8 O - 248.0897 6.052 23.81 (283.0595, 810.23)(247.0819, 2061.74)(293.0889, 1518.48) FindByMolecularFeature C6 H13 Cl N8 O 1 C6 H2 Cl O6 S [ C6 H2 Cl O6 S, overall=38.45, db=0.00, mfg=76.90 ] C6 H2 Cl O6 S - 236.9261 1.902 38.45 (235.9188, 10256.36)(236.92, 1933.24)(237.9165, 3686.03) FindByMolecularFeature C6 H2 Cl O6 S 1 C6 H2 Cl O6 S -1.111 [ C6 H2 Cl O6 S, overall=32.47, db=0.00, mfg=64.94 ] C6 H2 Cl O6 S -1.111 - 236.9265 1.111 32.47 (235.9192, 3066.36)(236.9187, 772.93)(237.9167, 1000.26) FindByMolecularFeature C6 H2 Cl O6 S 1 C6 H2 Cl2 O [ C6 H2 Cl2 O, overall=23.77, db=0.00, mfg=47.53 ] C6 H2 Cl2 O - 159.9471 0.917 23.77 (318.8891, 1111.3)(158.9391, 4900.49)(218.9612, 4170.71)(219.9626, 1335.94) FindByMolecularFeature C6 H2 Cl2 O 1 C6 H2 N O6 S [ C6 H2 N O6 S, overall=32.49, db=0.00, mfg=64.98 ] C6 H2 N O6 S - 215.9589 1.838 32.49 (214.9516, 11861.93)(215.9633, 961.13) FindByMolecularFeature C6 H2 N O6 S 1 C6 H2 O7 S -1.828 [ C6 H2 O7 S, overall=32.02, db=0.00, mfg=64.04 ] C6 H2 O7 S -1.828 - 217.9528 1.828 32.02 (216.9455, 6360.31)(217.9481, 1038.99) FindByMolecularFeature C6 H2 O7 S 1 C6 H3 Cl N2 O3 S5 [ C6 H3 Cl N2 O3 S5, overall=23.81, db=0.00, mfg=47.62 ] C6 H3 Cl N2 O3 S5 - 345.8443 6.834 23.81 (344.8396, 1075.43)(390.8418, 1822.86) FindByMolecularFeature C6 H3 Cl N2 O3 S5 1 C6 H3 N2 O5 S2 [ C6 H3 N2 O5 S2, overall=32.91, db=0.00, mfg=65.83 ] C6 H3 N2 O5 S2 - 246.9489 1.195 32.91 (245.9416, 29788.17)(246.9438, 2558.08) FindByMolecularFeature C6 H3 N2 O5 S2 1 C6 H3 N2 O5 S3 [ C6 H3 N2 O5 S3, overall=23.65, db=0.00, mfg=47.30 ] C6 H3 N2 O5 S3 - 278.9203 1.212 23.65 (313.8895, 1838.51)(277.9131, 2519.27)(278.921, 801.59) FindByMolecularFeature C6 H3 N2 O5 S3 1 C6 H3 O2 S5 [ C6 H3 O2 S5, overall=39.27, db=0.00, mfg=78.55 ] C6 H3 O2 S5 - 266.874 3.093 39.27 (265.8668, 3277.76)(266.8664, 608.35)(267.8617, 1052.89) FindByMolecularFeature C6 H3 O2 S5 1 C6 H3 O6 S2 [ C6 H3 O6 S2, overall=38.85, db=0.00, mfg=77.69 ] C6 H3 O6 S2 - 234.9371 3.082 38.85 (233.9318, 3130.72)(234.9348, 847.74)(293.9505, 3820.9)(294.9514, 836.51)(279.935, 14735.69)(280.9359, 2738.1)(281.9344, 1612.04) FindByMolecularFeature C6 H3 O6 S2 1 C6 H6 Cl N3 O2 -2.375 [ C6 H6 Cl N3 O2, overall=23.80, db=0.00, mfg=47.60 ] C6 H6 Cl N3 O2 -2.375 - 187.0148 2.375 23.8 (186.0075, 1333.28)(232.013, 6101.49) FindByMolecularFeature C6 H6 Cl N3 O2 1 C6 H9 Cl S2 [ C6 H9 Cl S2, overall=37.12, db=0.00, mfg=74.24 ] C6 H9 Cl S2 - 179.9852 13.373 37.12 (178.9779, 8767.08)(179.9825, 964.27)(180.9736, 4237.86) FindByMolecularFeature C6 H9 Cl S2 1 C7 H10 Cl N3 O2 S2 [ C7 H10 Cl N3 O2 S2, overall=23.80, db=0.00, mfg=47.59 ] C7 H10 Cl N3 O2 S2 - 266.9903 2.236 23.8 (265.9831, 4208.23)(311.9878, 544.16) FindByMolecularFeature C7 H10 Cl N3 O2 S2 1 C7 H11 Cl2 N6 S5 [ C7 H11 Cl2 N6 S5, overall=23.81, db=0.00, mfg=47.62 ] C7 H11 Cl2 N6 S5 - 408.902 2.918 23.81 (443.871, 1873.36)(444.8723, 839.33)(445.8687, 1820.04)(407.8953, 1143.08) FindByMolecularFeature C7 H11 Cl2 N6 S5 1 C7 H2 Cl2 [ C7 H2 Cl2, overall=22.78, db=0.00, mfg=45.55 ] C7 H2 Cl2 - 155.953 1.106 22.78 (154.9467, 954.82)(200.9509, 1739.86) FindByMolecularFeature C7 H2 Cl2 1 C7 H2 N3 O3 S -13.33 [ C7 H2 N3 O3 S, overall=35.47, db=0.00, mfg=70.94 ] C7 H2 N3 O3 S -13.33 - 207.9804 13.33 35.47 (206.9731, 8213.56)(207.9758, 815.89) FindByMolecularFeature C7 H2 N3 O3 S 1 C7 H2 N3 O4 S2 [ C7 H2 N3 O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C7 H2 N3 O4 S2 - 255.9511 1.209 23.81 (290.9213, 2204.19)(254.9414, 1129.19) FindByMolecularFeature C7 H2 N3 O4 S2 1 C7 H2 O7 S3 -6.698 [ C7 H2 O7 S3, overall=19.75, db=0.00, mfg=39.51 ] C7 H2 O7 S3 -6.698 - 293.8988 6.698 19.75 (292.8915, 3583.17)(293.8908, 417.46) FindByMolecularFeature C7 H2 O7 S3 1 C7 H3 Cl2 N3 O [ C7 H3 Cl2 N3 O, overall=23.80, db=0.00, mfg=47.60 ] C7 H3 Cl2 N3 O - 214.9647 2.894 23.8 (213.9581, 575.0)(273.9785, 2411.92)(274.9809, 781.3) FindByMolecularFeature C7 H3 Cl2 N3 O 1 C7 H3 N5 O S [ C7 H3 N5 O S, overall=28.14, db=0.00, mfg=56.28 ] C7 H3 N5 O S - 205.0046 0.95 28.14 (203.9974, 6021.0)(205.0082, 1205.66) FindByMolecularFeature C7 H3 N5 O S 1 C7 H5 Cl N4 O6 [ C7 H5 Cl N4 O6, overall=23.81, db=0.00, mfg=47.62 ] C7 H5 Cl N4 O6 - 275.9885 2.787 23.81 (274.981, 1370.42)(335.0036, 829.22) FindByMolecularFeature C7 H5 Cl N4 O6 1 C7 H5 Cl N5 O2 S [ C7 H5 Cl N5 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C7 H5 Cl N5 O2 S - 257.9851 1.602 23.81 (256.978, 1311.0)(302.9832, 1779.58) FindByMolecularFeature C7 H5 Cl N5 O2 S 1 C7 H5 N3 S3 [ C7 H5 N3 S3, overall=23.81, db=0.00, mfg=47.62 ] C7 H5 N3 S3 - 226.9643 1.66 23.81 (225.9573, 643.38)(285.9781, 2262.52)(286.9777, 902.6) FindByMolecularFeature C7 H5 N3 S3 1 C7 H5 S2 [ C7 H5 S2, overall=23.67, db=0.00, mfg=47.33 ] C7 H5 S2 - 152.9841 2.274 23.67 (364.9807, 1344.86)(151.9777, 681.21) FindByMolecularFeature C7 H5 S2 1 C7 H9 Cl3 N4 O3 [ C7 H9 Cl3 N4 O3, overall=23.81, db=0.00, mfg=47.61 ] C7 H9 Cl3 N4 O3 - 301.9752 1.878 23.81 (300.9667, 886.24)(360.9897, 1541.1) FindByMolecularFeature C7 H9 Cl3 N4 O3 1 C8 H10 O S2 [ C8 H10 O S2, overall=23.81, db=0.00, mfg=47.61 ] C8 H10 O S2 - 186.0198 2.167 23.81 (185.01, 747.53)(231.0184, 2312.82) FindByMolecularFeature C8 H10 O S2 1 C8 H15 Cl N8 O3 [ C8 H15 Cl N8 O3, overall=23.81, db=0.00, mfg=47.62 ] C8 H15 Cl N8 O3 - 306.0945 1.642 23.81 (341.0629, 1382.43)(305.0877, 770.22)(365.1094, 1243.27) FindByMolecularFeature C8 H15 Cl N8 O3 1 C8 H17 Cl N2 S2 [ C8 H17 Cl N2 S2, overall=46.04, db=0.00, mfg=92.08 ] C8 H17 Cl N2 S2 - 240.0518 2.165 46.04 (239.0445, 5174.28)(240.0474, 717.14)(241.0422, 2364.59) FindByMolecularFeature C8 H17 Cl N2 S2 1 C8 H2 Cl O5 [ C8 H2 Cl O5, overall=23.81, db=0.00, mfg=47.62 ] C8 H2 Cl O5 - 212.9587 13.356 23.81 (211.9518, 902.22)(257.9568, 2504.25) FindByMolecularFeature C8 H2 Cl O5 1 C8 H4 Cl3 N5 S [ C8 H4 Cl3 N5 S, overall=23.81, db=0.00, mfg=47.62 ] C8 H4 Cl3 N5 S - 306.9232 2.78 23.81 (305.918, 1428.72)(365.9356, 3081.06)(366.9404, 1244.82)(367.9368, 700.86) FindByMolecularFeature C8 H4 Cl3 N5 S 1 C8 H5 Cl3 N6 O2 S4 [ C8 H5 Cl3 N6 O2 S4, overall=23.80, db=0.00, mfg=47.61 ] C8 H5 Cl3 N6 O2 S4 - 449.8385 5.783 23.8 (898.6771, 583.49)(448.8308, 2509.45) FindByMolecularFeature C8 H5 Cl3 N6 O2 S4 1 C8 H5 N O3 -2.331 [ C8 H5 N O3, overall=43.08, db=0.00, mfg=86.17 ] C8 H5 N O3 -2.331 - 163.0271 2.331 43.08 (162.0197, 7419.95)(222.041, 44578.21)(223.0443, 5684.28) FindByMolecularFeature C8 H5 N O3 1 C9 H13 Cl2 N O5 S [ C9 H13 Cl2 N O5 S, overall=23.81, db=0.00, mfg=47.62 ] C9 H13 Cl2 N O5 S - 316.9887 2.12 23.81 (351.9578, 1429.97)(352.9524, 641.51)(353.9563, 626.98)(315.9819, 997.0) FindByMolecularFeature C9 H13 Cl2 N O5 S 1 C9 H15 N O6 [ C9 H15 N O6, overall=23.79, db=0.00, mfg=47.59 ] C9 H15 N O6 - 233.0899 6.05 23.79 (232.083, 1175.15)(292.1037, 2606.36) FindByMolecularFeature C9 H15 N O6 1 C9 H16 Cl2 N3 O S [ C9 H16 Cl2 N3 O S, overall=23.81, db=0.00, mfg=47.61 ] C9 H16 Cl2 N3 O S - 284.0389 2.428 23.81 (319.0075, 765.38)(283.0318, 1571.08) FindByMolecularFeature C9 H16 Cl2 N3 O S 1 C9 H16 Cl3 N7 O7 [ C9 H16 Cl3 N7 O7, overall=23.81, db=0.00, mfg=47.62 ] C9 H16 Cl3 N7 O7 - 439.018 1.425 23.81 (438.013, 1101.75)(484.0159, 4966.22) FindByMolecularFeature C9 H16 Cl3 N7 O7 1 C9 H2 Cl2 N5 O4 S2 [ C9 H2 Cl2 N5 O4 S2, overall=39.34, db=0.00, mfg=78.69 ] C9 H2 Cl2 N5 O4 S2 - 377.8964 1.517 39.34 (376.8892, 1644.59)(377.8924, 209.39)(378.8749, 1092.81) FindByMolecularFeature C9 H2 Cl2 N5 O4 S2 1 C9 H2 N2 O5 S -5.975 [ C9 H2 N2 O5 S, overall=29.74, db=0.00, mfg=59.48 ] C9 H2 N2 O5 S -5.975 - 249.9683 5.975 29.74 (248.961, 3402.52)(249.9655, 782.66) FindByMolecularFeature C9 H2 N2 O5 S 1 C9 H21 Cl2 N10 S4 [ C9 H21 Cl2 N10 S4, overall=23.81, db=0.00, mfg=47.62 ] C9 H21 Cl2 N10 S4 - 467.0184 1.427 23.81 (466.0138, 1536.32)(512.0142, 1725.79) FindByMolecularFeature C9 H21 Cl2 N10 S4 1 C9 H21 N9 O3 [ C9 H21 N9 O3, overall=39.98, db=0.00, mfg=79.96 ] C9 H21 N9 O3 - 303.176 2.668 39.98 (302.1687, 10559.92)(303.1707, 1884.74) FindByMolecularFeature C9 H21 N9 O3 1 C9 H23 N3 O8 S4 [ C9 H23 N3 O8 S4, overall=23.81, db=0.00, mfg=47.62 ] C9 H23 N3 O8 S4 - 429.0361 2.674 23.81 (464.0062, 1524.1)(428.0282, 1787.9) FindByMolecularFeature C9 H23 N3 O8 S4 1 C9 H3 N2 O S3 [ C9 H3 N2 O S3, overall=33.99, db=0.00, mfg=67.97 ] C9 H3 N2 O S3 - 250.9406 1.661 33.99 (249.9333, 3938.27)(250.9354, 1065.68)(251.9325, 1391.9) FindByMolecularFeature C9 H3 N2 O S3 1 C9 H4 Cl O4 [ C9 H4 Cl O4, overall=23.73, db=0.00, mfg=47.46 ] C9 H4 Cl O4 - 210.9778 2.006 23.73 (420.9526, 757.14)(209.9696, 1916.61) FindByMolecularFeature C9 H4 Cl O4 1 C9 H5 N2 O4 S [ C9 H5 N2 O4 S, overall=23.79, db=0.00, mfg=47.59 ] C9 H5 N2 O4 S - 236.9981 2.182 23.79 (235.992, 983.69)(281.9953, 1186.82) FindByMolecularFeature C9 H5 N2 O4 S 1 C9 H8 O7 S [ C9 H8 O7 S, overall=23.81, db=0.00, mfg=47.62 ] C9 H8 O7 S - 259.9998 1.425 23.81 (518.9961, 893.07)(258.9918, 2441.16) FindByMolecularFeature C9 H8 O7 S 1 Caffeoylputrescine Caffeoylputrescine [ C13 H18 N2 O3, overall=46.85, db=46.85, CAS ID=29554-26-5, KEGG ID=C03002, METLIN ID=3380 ] 29554-26-5 Caffeoylputrescine - 250.1316 3.379 46.85 C03002 (499.2545, 1244.13)(249.1249, 2151.75) FindByMolecularFeature C13 H18 N2 O3 1 Captafol Captafol [ C10 H9 Cl4 N O2 S, overall=62.04, db=62.04, CAS ID=2425-06-1, KEGG ID=C18754, METLIN ID=72527 ] 6/1/2425 Captafol - 392.9168 1.589 62.04 C18754 (391.9095, 3490.03)(392.9114, 745.39)(393.9102, 1135.86) FindByMolecularFeature C10 H9 Cl4 N O2 S 1 Carbadox Carbadox [ C11 H10 N4 O4, overall=47.41, db=47.41, CAS ID=6804-07-5, METLIN ID=44098 ] 7/5/6804 Carbadox - 262.0699 6.067 47.41 (261.0627, 2882.14)(321.0834, 1355.54) FindByMolecularFeature C11 H10 N4 O4 1 Carboxyibuprofen Carboxyibuprofen [ C13 H16 O4, overall=70.98, db=70.98, CAS ID=15935-54-3, METLIN ID=692 ] 15935-54-3 Carboxyibuprofen - 282.1099 1.368 70.98 (281.1026, 2735.42)(282.1054, 657.28) FindByMolecularFeature C13 H16 O4 1 Carboxyprimaquine -2.131 Carboxyprimaquine [ C15 H18 N2 O3, overall=69.85, db=69.85, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 Carboxyprimaquine -2.131 - 274.1324 2.131 69.85 (273.1251, 3376.47)(274.1295, 847.96) FindByMolecularFeature C15 H18 N2 O3 1 Carteolol Carteolol [ C16 H24 N2 O3, overall=72.26, db=72.26, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol - 338.1847 1.883 72.26 C06874 (337.1775, 2377.8)(338.1798, 661.11) FindByMolecularFeature C16 H24 N2 O3 1 Catechin 3'-O-gallate Catechin 3'-O-gallate [ C22 H18 O10, overall=63.16, db=63.16, Lipid ID=LMPK12020097, METLIN ID=47313 ] Catechin 3'-O-gallate - 442.0929 0.8 63.16 (441.0856, 3640.3)(442.0899, 834.81) FindByMolecularFeature C22 H18 O10 1 LMPK12020097 Catechin 7-O-alpha-L-rhamnopyranoside Catechin 7-O-alpha-L-rhamnopyranoside [ C21 H24 O10, overall=70.47, db=70.47, Lipid ID=LMPK12020062, METLIN ID=47278 ] Catechin 7-O-alpha-L-rhamnopyranoside - 436.1346 5.583 70.47 (435.1273, 4513.14)(436.1319, 950.0) FindByMolecularFeature C21 H24 O10 1 LMPK12020062 CAY10401 CAY10401 [ C24 H34 N2 O2, overall=62.23, db=62.23, CAS ID=288862-89-5, METLIN ID=63081 ] 288862-89-5 CAY10401 - 428.2687 1.267 62.23 (427.2614, 3389.54)(428.2655, 982.91)(429.2608, 1314.5) FindByMolecularFeature C24 H34 N2 O2 1 CAY10464 CAY10464 [ C15 H12 Cl2 O, overall=43.69, db=43.69, CAS ID=688348-37-0, METLIN ID=44936 ] 688348-37-0 CAY10464 - 232.0215 2.34 43.69 (231.0159, 1637.07)(277.0182, 1825.14) FindByMolecularFeature C15 H12 Cl2 O 1 CAY10510 CAY10510 [ C24 H33 F O5, overall=47.43, db=47.43, CAS ID=291303-34-9, METLIN ID=65496 ] 291303-34-9 CAY10510 - 480.255 0.912 47.43 (479.2477, 2445.76)(480.2476, 989.48)(481.2563, 1557.69) FindByMolecularFeature C24 H33 F O5 1 CAY10593 CAY10593 [ C26 H27 Cl N4 O2, overall=58.23, db=58.23, METLIN ID=45491 ] CAY10593 - 522.2029 1.826 58.23 (521.1956, 2875.73)(522.2, 1159.57) FindByMolecularFeature C26 H27 Cl N4 O2 1 CCT018159 -0.774 CCT018159 [ C20 H20 N2 O4, overall=50.43, db=50.43, CAS ID=171009-07-7, METLIN ID=45356 ] 171009-07-7 CCT018159 -0.774 - 398.1502 0.774 50.43 (397.1429, 1730.77)(398.1414, 738.18) FindByMolecularFeature C20 H20 N2 O4 1 Ceanothine B -1.525 Ceanothine B [ C29 H36 N4 O4, overall=75.26, db=75.26, CAS ID=19471-43-3, KEGG ID=C10001, METLIN ID=68080 ] 19471-43-3 Ceanothine B -1.525 - 504.275 1.525 75.26 C10001 (503.2677, 3895.04)(504.2706, 1335.25) FindByMolecularFeature C29 H36 N4 O4 1 Cepharanthine Cepharanthine [ C37 H38 N2 O6, overall=57.86, db=57.86, CAS ID=481-49-2, KEGG ID=C09391, METLIN ID=44097 ] 481-49-2 Cepharanthine - 652.2754 2.127 57.86 C09391 (651.2681, 1657.85)(652.269, 844.36)(653.2822, 1052.59) FindByMolecularFeature C37 H38 N2 O6 1 Cerasin Cerasin [ C18 H18 O6, overall=41.22, db=41.22, Lipid ID=LMPK12120284, METLIN ID=52087 ] Cerasin - 330.1098 1.175 41.22 (365.0799, 828.58)(329.1016, 2007.28)(375.1086, 988.17) FindByMolecularFeature C18 H18 O6 1 LMPK12120284 CGH 2466 CGH 2466 [ C14 H9 Cl2 N3 S, overall=31.40, db=31.40, CAS ID=252198-68-8, KEGG ID=C14128, METLIN ID=69820 ] 252198-68-8 CGH 2466 - 366.9982 1.705 31.4 C14128 (365.9909, 1998.94)(366.9945, 926.96) FindByMolecularFeature C14 H9 Cl2 N3 S 1 Chalcolactone Chalcolactone [ C20 H30 O5, overall=55.42, db=55.42, KEGG ID=C18848, METLIN ID=72610 ] Chalcolactone - 350.2081 1.259 55.42 C18848 (349.2008, 2355.46)(350.2059, 1379.18) FindByMolecularFeature C20 H30 O5 1 Chloramphenicol Chloramphenicol [ C11 H12 Cl2 N2 O5, overall=42.08, db=42.08, CAS ID=56-75-7, KEGG ID=C00918, METLIN ID=543 ] 56-75-7 Chloramphenicol - 368.0198 0.825 42.08 C00918 (367.0125, 2798.24)(368.0172, 765.32) FindByMolecularFeature C11 H12 Cl2 N2 O5 1 Chlorate Chlorate [ Cl H O3, overall=49.16, db=49.16, CAS ID=14866-68-3, KEGG ID=C01485, METLIN ID=58081, HMP ID=HMDB02036 ] 14866-68-3 Chlorate - 129.9668 5.774 49.16 C01485 (128.9595, 5376.06)(129.9685, 490.6) FindByMolecularFeature Cl H O3 1 HMDB02036 Chlorbromuron Chlorbromuron [ C9 H10 Br Cl N2 O2, overall=26.08, db=26.08, CAS ID=13360-45-7, KEGG ID=C11009, METLIN ID=68768 ] 13360-45-7 Chlorbromuron - 291.959 7.222 26.08 C11009 (290.9527, 1039.44)(336.9568, 1477.04) FindByMolecularFeature C9 H10 Br Cl N2 O2 1 Chlorfenson Chlorfenson [ C12 H8 Cl2 O3 S, overall=16.90, db=16.90, CAS ID=80-33-1, KEGG ID=C19024, METLIN ID=72775 ] 80-33-1 Chlorfenson - 301.959 2.159 16.9 C19024 (648.9162, 1554.44)(300.9517, 881.32) FindByMolecularFeature C12 H8 Cl2 O3 S 1 Chlorfensulphide Chlorfensulphide [ C12 H6 Cl4 N2 S, overall=45.72, db=45.72, CAS ID=2274-74-0, KEGG ID=C19025, METLIN ID=72776 ] 2274-74-0 Chlorfensulphide - 349.9028 5.769 45.72 C19025 (348.8955, 3303.9)(349.8989, 552.08) FindByMolecularFeature C12 H6 Cl4 N2 S 1 Chlorotoluron -2.191 Chlorotoluron [ C10 H13 Cl N2 O, overall=42.59, db=42.59, CAS ID=15545-48-9, KEGG ID=C18817, METLIN ID=72582 ] 15545-48-9 Chlorotoluron -2.191 - 212.0699 2.191 42.59 C18817 (211.0633, 1578.36)(257.0666, 874.08) FindByMolecularFeature C10 H13 Cl N2 O 1 Chromotropic acid Chromotropic acid [ C10 H8 O8 S2, overall=46.83, db=46.83, CAS ID=148-25-4, KEGG ID=C11323, METLIN ID=68990 ] 148-25-4 Chromotropic acid - 365.974 3.089 46.83 C11323 (364.9667, 1656.31)(365.9648, 644.26) FindByMolecularFeature C10 H8 O8 S2 1 Chrysin Dimethyl Ether Chrysin Dimethyl Ether [ C17 H14 O4, overall=62.63, db=62.63, CAS ID=21392-57-4, KEGG ID=C10029, METLIN ID=44273 ] 21392-57-4 Chrysin Dimethyl Ether - 282.0901 1.255 62.63 C10029 (281.0828, 2078.02)(282.085, 671.07) FindByMolecularFeature C17 H14 O4 1 Chryso-obtusin glucoside Chryso-obtusin glucoside [ C25 H28 O12, overall=48.50, db=48.50, CAS ID=96820-54-1, KEGG ID=C10313, METLIN ID=68239 ] 96820-54-1 Chryso-obtusin glucoside - 520.1605 1.34 48.5 C10313 (519.1532, 1244.36)(520.1502, 550.39)(521.1491, 594.9) FindByMolecularFeature C25 H28 O12 1 CI Acid Orange 3 -0.829 CI Acid Orange 3 [ C18 H14 N4 O7 S, overall=58.10, db=58.10, CAS ID=6373-74-6, KEGG ID=C19370, METLIN ID=73073 ] 6373-74-6 CI Acid Orange 3 -0.829 - 430.0569 0.829 58.1 C19370 (429.0496, 2236.53)(430.0559, 682.96) FindByMolecularFeature C18 H14 N4 O7 S 1 Cinnavalininate -1.111 Cinnavalininate [ C14 H8 N2 O6, overall=69.01, db=69.01, KEGG ID=C05640, METLIN ID=58205, HMP ID=HMDB04078 ] Cinnavalininate -1.111 - 300.0378 1.111 69.01 C05640 (299.0305, 23907.12)(300.0354, 5922.05) FindByMolecularFeature C14 H8 N2 O6 1 HMDB04078 cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate [ C7 H8 O5, overall=76.20, db=76.20, KEGG ID=C18318, METLIN ID=72153 ] cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate - 172.0374 1.266 76.2 C18318 (171.0301, 6795.38)(172.0332, 965.58) FindByMolecularFeature C7 H8 O5 1 cis-?-octenoic acid cis-?-octenoic acid [ C8 H14 O2, overall=47.59, db=47.59, Lipid ID=LMFA01030017, METLIN ID=34708 ] cis-?-octenoic acid - 142.0991 1.278 47.59 (283.1895, 813.88)(141.0921, 779.36)(201.1133, 1073.78) FindByMolecularFeature C8 H14 O2 1 LMFA01030017 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene [ C11 H10 O4, overall=32.27, db=32.27, CAS ID=162794-84-5, KEGG ID=C14092, METLIN ID=69787 ] 162794-84-5 cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531 - 206.0607 1.531 32.27 C14092 (205.0526, 2971.02)(251.062, 739.46) FindByMolecularFeature C11 H10 O4 1 cis-2-Carboxycyclohexyl-acetic acid cis-2-Carboxycyclohexyl-acetic acid [ C9 H14 O4, overall=47.61, db=47.61, CAS ID=14715-37-8, KEGG ID=C14112, METLIN ID=69806 ] 14715-37-8 cis-2-Carboxycyclohexyl-acetic acid - 186.0889 1.709 47.61 C14112 (371.1711, 1614.1)(185.0812, 1571.52) FindByMolecularFeature C9 H14 O4 1 cis-Chlorobenzene dihydrodiol cis-Chlorobenzene dihydrodiol [ C6 H4 Cl4 O2, overall=49.96, db=49.96, KEGG ID=C18238, METLIN ID=72084 ] cis-Chlorobenzene dihydrodiol - 307.9177 7.223 49.96 C18238 (306.9104, 1504.23)(307.9092, 848.25)(308.9057, 777.97) FindByMolecularFeature C6 H4 Cl4 O2 1 Cisplatin Cisplatin [ Cl2 H4 N2 Pt, overall=47.86, db=47.86, CAS ID=15663-27-1, KEGG ID=C06911, METLIN ID=569 ] 15663-27-1 Cisplatin - 291.9351 1.436 47.86 C06911 (290.9278, 3210.56)(291.9303, 622.92) FindByMolecularFeature Cl2 H4 N2 Pt 1 cis-Tephrostachin cis-Tephrostachin [ C22 H22 O5, overall=58.66, db=58.66, Lipid ID=LMPK12110167, METLIN ID=48600 ] cis-Tephrostachin - 366.1471 1.158 58.66 (365.1398, 1433.97)(366.1423, 875.48) FindByMolecularFeature C22 H22 O5 1 LMPK12110167 Clavam-2-carboxylate Clavam-2-carboxylate [ C6 H7 N O4, overall=26.12, db=26.12, KEGG ID=C17358, METLIN ID=71632 ] Clavam-2-carboxylate - 157.035 6.644 26.12 C17358 (373.0811, 752.04)(156.028, 1543.24) FindByMolecularFeature C6 H7 N O4 1 Clobetasol propionate Clobetasol propionate [ C25 H32 Cl F O5, overall=50.10, db=50.10, CAS ID=25122-46-7, METLIN ID=1867 ] 25122-46-7 Clobetasol propionate - 526.2155 9.348 50.1 (525.2082, 1583.79)(526.2119, 785.13)(527.2113, 774.57) FindByMolecularFeature C25 H32 Cl F O5 1 clocortolone pivalate clocortolone pivalate [ C27 H36 Cl F O5, overall=58.76, db=58.76, CAS ID=34097-16-0, METLIN ID=3964 ] 34097-16-0 clocortolone pivalate - 540.2291 2.532 58.76 (539.2219, 2482.79)(540.2243, 932.32) FindByMolecularFeature C27 H36 Cl F O5 1 Clofazimine Clofazimine [ C27 H22 Cl2 N4, overall=49.26, db=49.26, CAS ID=2030-63-9, KEGG ID=C06915, METLIN ID=1869 ] 2030-63-9 Clofazimine - 472.1181 2.921 49.26 C06915 (471.1109, 2011.44)(472.1174, 862.56)(473.1151, 617.65) FindByMolecularFeature C27 H22 Cl2 N4 1 Clofoctol Clofoctol [ C21 H26 Cl2 O, overall=47.62, db=47.62, CAS ID=37693-01-9, METLIN ID=44337 ] 37693-01-9 Clofoctol - 205.0714 1.117 47.62 (409.1343, 2233.39)(204.0664, 654.14) FindByMolecularFeature C21 H26 Cl2 O 1 Coformycin Coformycin [ C11 H16 N4 O5, overall=34.17, db=34.17, CAS ID=11033-22-0, KEGG ID=C01677, METLIN ID=65630 ] 11033-22-0 Coformycin - 284.1092 2.387 34.17 C01677 (283.1019, 3439.72)(284.103, 963.14) FindByMolecularFeature C11 H16 N4 O5 1 Collettiside I -2.412 Collettiside I [ C34 H56 O8, overall=67.84, db=67.84, Lipid ID=LMST01080092, METLIN ID=84243 ] Collettiside I -2.412 - 592.3966 2.412 67.84 (591.3894, 2321.34)(592.3932, 1036.0) FindByMolecularFeature C34 H56 O8 1 LMST01080092 Convoline Convoline [ C16 H21 N O5, overall=71.44, db=71.44, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ] 89783-61-9 Convoline - 353.1475 2.13 71.44 C10855 (352.1403, 3098.48)(353.1417, 817.15) FindByMolecularFeature C16 H21 N O5 1 Coprine Coprine [ C8 H14 N2 O4, overall=23.71, db=23.71, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ] 58919-61-2 Coprine - 202.0941 6.052 23.71 C08271 (201.0869, 1051.72)(439.1575, 1713.51) FindByMolecularFeature C8 H14 N2 O4 1 Crimidine -1.579 Crimidine [ C7 H10 Cl N3, overall=47.60, db=47.60, CAS ID=535-89-7, KEGG ID=C19138, METLIN ID=72879 ] 535-89-7 Crimidine -1.579 - 194.0588 1.579 47.6 C19138 (387.1108, 1725.37)(193.0511, 973.52) FindByMolecularFeature C7 H10 Cl N3 1 Cucumopine Cucumopine [ C11 H13 N3 O6, overall=50.63, db=50.63, CAS ID=110342-24-0, KEGG ID=C08475, METLIN ID=67006 ] 110342-24-0 Cucumopine - 329.083 1.309 50.63 C08475 (328.0757, 3923.26)(329.0878, 1210.78) FindByMolecularFeature C11 H13 N3 O6 1 Cucurbitacin D Cucurbitacin D [ C30 H44 O7, overall=72.24, db=72.24, Lipid ID=LMST01010106, KEGG ID=C08796, METLIN ID=41669 ] Cucurbitacin D - 516.3073 1.206 72.24 C08796 (515.3, 3099.74)(516.3049, 1103.64) FindByMolecularFeature C30 H44 O7 1 LMST01010106 Cucurbitacin S Cucurbitacin S [ C30 H42 O6, overall=62.63, db=62.63, Lipid ID=LMST01010116, KEGG ID=C08806, METLIN ID=41679 ] Cucurbitacin S - 544.3044 2.248 62.63 C08806 (543.2971, 1940.59)(544.3005, 952.67) FindByMolecularFeature C30 H42 O6 1 LMST01010116 Cybutryne Cybutryne [ C11 H19 N5 S, overall=50.38, db=50.38, CAS ID=28159-98-0, KEGG ID=C10927, METLIN ID=68695 ] 28159-98-0 Cybutryne - 299.1387 0.779 50.38 C10927 (298.1314, 3443.34)(299.14, 740.83) FindByMolecularFeature C11 H19 N5 S 1 cyclandelate cyclandelate [ C17 H24 O3, overall=61.56, db=61.56, CAS ID=456-59-7, METLIN ID=3970 ] 456-59-7 cyclandelate - 276.1755 1.118 61.56 (275.1682, 4479.7)(276.1706, 715.96) FindByMolecularFeature C17 H24 O3 1 Cycleanine Cycleanine [ C38 H42 N2 O6, overall=36.46, db=36.46, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine - 622.3007 3.907 36.46 C17387 (621.2934, 1412.98)(622.2951, 1058.2) FindByMolecularFeature C38 H42 N2 O6 1 Cyclokievitone Cyclokievitone [ C20 H18 O6, overall=83.40, db=83.40, Lipid ID=LMPK12050493, KEGG ID=C10207, METLIN ID=47997 ] Cyclokievitone - 354.1107 1.197 83.4 C10207 (353.1035, 13452.53)(354.1071, 2973.64) FindByMolecularFeature C20 H18 O6 1 LMPK12050493 Cys Gly Asn Cys Gly Asn [ C9 H16 N4 O5 S, overall=39.58, db=39.58, METLIN ID=20622 ] Cys Gly Asn - 292.082 2.426 39.58 (327.0487, 1075.82)(291.0753, 1832.09) FindByMolecularFeature C9 H16 N4 O5 S 1 Cys Lys His Cys Lys His [ C15 H26 N6 O4 S, overall=22.89, db=22.89, METLIN ID=22280 ] Cys Lys His - 386.1771 1.339 22.89 (385.1697, 900.9)(445.1911, 2492.05)(446.1974, 850.56) FindByMolecularFeature C15 H26 N6 O4 S 1 Cysteine-S-sulfate Cysteine-S-sulfate [ C3 H7 N O5 S2, overall=47.40, db=47.40, CAS ID=1637-71-4, KEGG ID=C05824, METLIN ID=58010, HMP ID=HMDB00731 ] 1637-71-4 Cysteine-S-sulfate - 200.9766 2.383 47.4 C05824 (400.9442, 776.15)(199.9695, 1621.47) FindByMolecularFeature C3 H7 N O5 S2 1 HMDB00731 DAPT DAPT [ C23 H26 F2 N2 O4, overall=52.01, db=52.01, CAS ID=208255-80-5, METLIN ID=64803 ] 208255-80-5 DAPT - 432.1871 2.658 52.01 (431.1798, 1781.67)(432.1846, 973.38) FindByMolecularFeature C23 H26 F2 N2 O4 1 DCI DCI [ C11 H15 Cl2 N O, overall=33.57, db=33.57, CAS ID=59-61-0, KEGG ID=C11772, METLIN ID=69209 ] 59-61-0 DCI - 247.0509 2.415 33.57 C11772 (246.0436, 2936.33)(247.0574, 2082.51) FindByMolecularFeature C11 H15 Cl2 N O 1 Debromoaplysiatoxin -3.611 Debromoaplysiatoxin [ C32 H48 O10, overall=61.28, db=61.28, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -3.611 - 638.3304 3.611 61.28 C05148 (637.3231, 2545.73)(638.3268, 1402.21) FindByMolecularFeature C32 H48 O10 1 Debromoaplysiatoxin -3.648 Debromoaplysiatoxin [ C32 H48 O10, overall=63.00, db=63.00, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin -3.648 - 592.3254 3.648 63 C05148 (591.3181, 3779.29)(592.3219, 714.92) FindByMolecularFeature C32 H48 O10 1 Decanoyl m-Nitroaniline Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=80.41, db=80.41, CAS ID=72298-61-4, METLIN ID=64925 ] 72298-61-4 Decanoyl m-Nitroaniline - 292.1783 1.439 80.41 (291.1704, 1260.37)(351.1923, 4946.68)(352.1961, 1225.42) FindByMolecularFeature C16 H24 N2 O3 1 Decarbamoylsaxitoxin Decarbamoylsaxitoxin [ C9 H16 N6 O3, overall=45.54, db=45.54, CAS ID=58911-04-9, KEGG ID=C20021, METLIN ID=73506 ] 58911-04-9 Decarbamoylsaxitoxin - 316.1517 1.585 45.54 C20021 (315.1445, 4350.6)(316.1454, 1576.31) FindByMolecularFeature C9 H16 N6 O3 1 Decoside -3.231 Decoside [ C30 H42 O9, overall=66.11, db=66.11, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 Decoside -3.231 - 606.3053 3.231 66.11 C08860 (605.298, 2630.9)(606.3011, 1120.58) FindByMolecularFeature C30 H42 O9 1 Deisopropyldeethylatrazine Deisopropyldeethylatrazine [ C3 H4 Cl N5, overall=49.92, db=49.92, CAS ID=3397-62-4, KEGG ID=C06560, METLIN ID=66435 ] 3397-62-4 Deisopropyldeethylatrazine - 205.0377 1.345 49.92 C06560 (204.0304, 3304.64)(205.0264, 806.16) FindByMolecularFeature C3 H4 Cl N5 1 Delavirdine Delavirdine [ C22 H28 N6 O3 S, overall=39.65, db=39.65, CAS ID=136817-59-9, KEGG ID=C06941, METLIN ID=66564 ] 136817-59-9 Delavirdine - 502.2038 3.103 39.65 C06941 (501.1965, 1506.24)(502.1958, 877.26) FindByMolecularFeature C22 H28 N6 O3 S 1 Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) [ C30 H27 O17, overall=35.87, db=35.87, Lipid ID=LMPK12010273, METLIN ID=47040 ] Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-beta-galactopyranoside) - 660.1367 2.783 35.87 (695.1038, 685.91)(659.1297, 2118.53)(660.1311, 1047.03) FindByMolecularFeature C30 H27 O17 1 LMPK12010273 Deoxygomisin A Deoxygomisin A [ C23 H28 O6, overall=69.79, db=69.79, CAS ID=82467-52-5, KEGG ID=C10555, METLIN ID=68379 ] 82467-52-5 Deoxygomisin A - 400.191 0.908 69.79 C10555 (399.1838, 7789.45)(400.186, 1914.36) FindByMolecularFeature C23 H28 O6 1 Deschlorobenzoyl Indomethacin glucuronide Deschlorobenzoyl Indomethacin glucuronide [ C18 H21 N O9, overall=59.72, db=59.72, CAS ID=121717-46-2, METLIN ID=827 ] 121717-46-2 Deschlorobenzoyl Indomethacin glucuronide - 395.1217 1.394 59.72 (394.1144, 1725.34)(395.1176, 837.64) FindByMolecularFeature C18 H21 N O9 1 Desflurane Desflurane [ C3 H2 F6 O, overall=46.31, db=46.31, CAS ID=57041-67-5, KEGG ID=C07519, METLIN ID=66668 ] 57041-67-5 Desflurane - 168.0001 2.233 46.31 C07519 (334.9942, 1539.36)(166.9922, 1336.11) FindByMolecularFeature C3 H2 F6 O 1 Desmethyl fluvoxamine -3.574 Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=40.29, db=40.29, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine -3.574 - 304.1418 3.574 40.29 (653.2837, 754.93)(303.1341, 2704.13) FindByMolecularFeature C14 H19 F3 N2 O2 1 Desmethyldescarbamoylnovobiocin -1.462 Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=59.29, db=59.29, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ] Desmethyldescarbamoylnovobiocin -1.462 - 555.2138 1.462 59.29 C12475 (554.2103, 1287.29)(600.2113, 4182.63)(601.2149, 1613.22) FindByMolecularFeature C29 H33 N O10 1 Desmethylnaproxen-6-O-sulfate -0.794 Desmethylnaproxen-6-O-sulfate [ C13 H12 O6 S, overall=65.95, db=65.95, CAS ID=69391-09-9, METLIN ID=1465 ] 69391-09-9 Desmethylnaproxen-6-O-sulfate -0.794 - 356.0564 0.794 65.95 (355.0491, 4664.51)(356.0518, 1187.92) FindByMolecularFeature C13 H12 O6 S 1 D-Fructofuranose 1,2':2,3'-dianhydride D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=99.22, db=99.22, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride - 324.1057 2.609 99.22 C04420 (359.0749, 61827.08)(360.0783, 7765.61)(361.0728, 20205.25)(362.0764, 3194.91)(363.0764, 256.09)(323.0985, 3439.72)(324.1027, 768.74)(369.1045, 28507.37)(370.1093, 3502.84) FindByMolecularFeature C12 H20 O10 1 D-Fructofuranose 1,2':2,3'-dianhydride -2.779 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=46.65, db=46.65, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride -2.779 - 324.1051 2.779 46.65 C04420 (359.0745, 3392.84)(323.0977, 753.53) FindByMolecularFeature C12 H20 O10 1 D-Fructofuranose 1,2':2,3'-dianhydride -3.231 D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=87.74, db=87.74, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride -3.231 - 324.1061 3.231 87.74 C04420 (359.0746, 8013.59)(360.0781, 1581.35)(361.0724, 2562.16)(323.0985, 3241.46)(324.1008, 667.17)(369.1059, 5231.46)(370.1108, 447.55) FindByMolecularFeature C12 H20 O10 1 DG(18:2(9Z,12Z)/15:0/0:0) DG(18:2(9Z,12Z)/15:0/0:0) [ C36 H66 O5, overall=65.25, db=65.25, METLIN ID=58808, HMP ID=HMDB07242 ] DG(18:2(9Z,12Z)/15:0/0:0) - 578.4889 1.09 65.25 (577.4816, 2540.64)(578.4866, 1135.55)(579.4919, 920.41) FindByMolecularFeature C36 H66 O5 1 HMDB07242 DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C51 H78 O15, overall=76.47, db=76.47, Lipid ID=LMGL05010010, METLIN ID=46646 ] DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) - 990.5599 1.051 76.47 (989.5526, 62534.45)(990.5526, 28828.59)(991.554, 10060.37) FindByMolecularFeature C51 H78 O15 1 LMGL05010010 DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085 DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) [ C51 H78 O15, overall=79.83, db=79.83, Lipid ID=LMGL05010010, METLIN ID=46646 ] DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085 - 990.5592 1.085 79.83 (989.5519, 51885.18)(990.5523, 23576.21)(991.5535, 7644.11)(992.5535, 2296.14)(993.5533, 527.58) FindByMolecularFeature C51 H78 O15 1 LMGL05010010 Diamidafos Diamidafos [ C8 H13 N2 O2 P, overall=43.08, db=43.08, CAS ID=1754-58-1, KEGG ID=C19035, METLIN ID=72786 ] 1754-58-1 Diamidafos - 200.0705 2.241 43.08 C19035 (199.0632, 4508.75)(435.1107, 715.7) FindByMolecularFeature C8 H13 N2 O2 P 1 Dianoside A Dianoside A [ C42 H66 O15, overall=63.33, db=63.33, CAS ID=91652-87-8, KEGG ID=C08941, METLIN ID=67289 ] 91652-87-8 Dianoside A - 810.4398 1.008 63.33 C08941 (809.4325, 1992.99)(810.4369, 1038.37) FindByMolecularFeature C42 H66 O15 1 Diazinon Diazinon [ C12 H21 N2 O3 P S, overall=47.57, db=47.57, CAS ID=333-41-5, KEGG ID=C14324, METLIN ID=44239 ] 333-41-5 Diazinon - 350.1032 2.412 47.57 C14324 (349.0959, 3235.72)(350.1078, 1192.47) FindByMolecularFeature C12 H21 N2 O3 P S 1 Diclofop methyl Diclofop methyl [ C16 H14 Cl2 O4, overall=44.85, db=44.85, CAS ID=51338-27-3, KEGG ID=C11021, METLIN ID=68778 ] 51338-27-3 Diclofop methyl - 386.0299 0.771 44.85 C11021 (385.0227, 2932.63)(386.0263, 967.11) FindByMolecularFeature C16 H14 Cl2 O4 1 Didesmethylimipramine Didesmethylimipramine [ C17 H20 N2, overall=72.79, db=72.79, CAS ID=2095-95-6, METLIN ID=802 ] 2095-95-6 Didesmethylimipramine - 298.1694 1.561 72.79 (297.1622, 7698.2)(298.165, 1110.21) FindByMolecularFeature C17 H20 N2 1 Didymocalyxin B Didymocalyxin B [ C28 H22 O7, overall=53.07, db=53.07, Lipid ID=LMPK12120331, METLIN ID=52134 ] Didymocalyxin B - 530.158 1.225 53.07 (529.1507, 1499.76)(530.1509, 879.05) FindByMolecularFeature C28 H22 O7 1 LMPK12120331 Diethyl Oxalpropionate -1.583 Diethyl Oxalpropionate [ C9 H14 O5, overall=83.63, db=83.63, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate -1.583 - 202.0842 1.583 83.63 C04067 (201.077, 5587.59)(202.0797, 717.04) FindByMolecularFeature C9 H14 O5 1 Diethylpropion(metabolite VIII-glucuronide) Diethylpropion(metabolite VIII-glucuronide) [ C15 H19 N O8, overall=39.50, db=39.50, CAS ID=, METLIN ID=2023 ] Diethylpropion(metabolite VIII-glucuronide) - 341.1095 2.133 39.5 (376.0802, 1012.33)(340.1021, 1863.18) FindByMolecularFeature C15 H19 N O8 1 Diflufenican Diflufenican [ C19 H11 F5 N2 O2, overall=74.25, db=74.25, CAS ID=83164-33-4, KEGG ID=C18549, METLIN ID=72354 ] 83164-33-4 Diflufenican - 454.093 0.945 74.25 C18549 (453.0858, 2905.03)(454.0894, 673.96) FindByMolecularFeature C19 H11 F5 N2 O2 1 Diflunisal phenolic glucuronide Diflunisal phenolic glucuronide [ C19 H16 F2 O9, overall=47.32, db=47.32, CAS ID=58446-29-0, METLIN ID=2031 ] 58446-29-0 Diflunisal phenolic glucuronide - 486.1002 0.986 47.32 (485.0929, 1578.65)(486.093, 717.71) FindByMolecularFeature C19 H16 F2 O9 1 Dihydroartemisinin -2.682 Dihydroartemisinin [ C15 H24 O5, overall=45.33, db=45.33, CAS ID=71939-50-9, METLIN ID=1119 ] 71939-50-9 Dihydroartemisinin -2.682 - 284.1615 2.682 45.33 (283.1543, 1888.77)(329.1593, 1092.85) FindByMolecularFeature C15 H24 O5 1 Dihydroisolysergic acid II -1.996 Dihydroisolysergic acid II [ C16 H18 N2 O2, overall=70.20, db=70.20, CAS ID=2481-70-1, METLIN ID=2262 ] 2481-70-1 Dihydroisolysergic acid II -1.996 - 316.1422 1.996 70.2 (315.1349, 2664.7)(316.1364, 736.07) FindByMolecularFeature C16 H18 N2 O2 1 Dihydrojasmonic Acid, Methyl Ester -1.28 Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=79.58, db=79.58, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester -1.28 - 272.1623 1.28 79.58 (271.1551, 3486.14)(272.1586, 728.22) FindByMolecularFeature C13 H22 O3 1 Dihydrojasmonic Acid, Methyl Ester -1.441 Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=68.20, db=68.20, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester -1.441 - 226.156 1.441 68.2 (511.3269, 2749.53)(512.3297, 1040.93)(225.1486, 694.9)(285.1686, 728.27)(271.1537, 1284.08) FindByMolecularFeature C13 H22 O3 1 Dihydropteroic acid Dihydropteroic acid [ C14 H14 N6 O3, overall=1.18, db=1.18, CAS ID=2134-76-1, KEGG ID=C00921, METLIN ID=3444 ] 2134-76-1 Dihydropteroic acid - 314.1101 6.057 1.18 C00921 (687.2321, 1306.91)(313.1045, 888.7) FindByMolecularFeature C14 H14 N6 O3 1 Dikegulac Dikegulac [ C12 H18 O7, overall=60.31, db=60.31, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ] 18467-77-1 Dikegulac - 274.1041 2.091 60.31 C18825 (309.0739, 3547.32)(310.0783, 1081.82)(311.0682, 1941.72)(273.0956, 2004.68) FindByMolecularFeature C12 H18 O7 1 Dimethyl sulfate -2.08 Dimethyl sulfate [ C2 H6 O4 S, overall=47.56, db=47.56, CAS ID=77-78-1, KEGG ID=C19177, METLIN ID=72909 ] 77-78-1 Dimethyl sulfate -2.08 - 125.9989 2.08 47.56 C19177 (124.9915, 3268.95)(286.9689, 1315.72) FindByMolecularFeature C2 H6 O4 S 1 Dimethylenetriurea Dimethylenetriurea [ C5 H12 N6 O3, overall=43.78, db=43.78, KEGG ID=C06385, METLIN ID=66392 ] Dimethylenetriurea - 204.0989 2.104 43.78 C06385 (239.0674, 1705.0)(203.0923, 1397.86) FindByMolecularFeature C5 H12 N6 O3 1 Diterpenoid EF-D -1.398 Diterpenoid EF-D [ C27 H38 O7, overall=62.08, db=62.08, CAS ID=25090-73-7, KEGG ID=C09086, METLIN ID=67415 ] 25090-73-7 Diterpenoid EF-D -1.398 - 474.2605 1.398 62.08 C09086 (473.2532, 2459.09)(474.2544, 957.84)(475.2628, 923.75) FindByMolecularFeature C27 H38 O7 1 D-Lombricine D-Lombricine [ C6 H15 N4 O6 P, overall=47.08, db=47.08, CAS ID=, KEGG ID=C01726, METLIN ID=63423 ] D-Lombricine - 270.0718 2.102 47.08 C01726 (269.0663, 906.25)(329.0842, 1042.88)(315.0715, 1049.14) FindByMolecularFeature C6 H15 N4 O6 P 1 D-myo-Inositol-1,4,5,6-tetraphosphate D-myo-Inositol-1,4,5,6-tetraphosphate [ C6 H16 O18 P4, overall=53.88, db=53.88, KEGG ID=C11555, METLIN ID=45090 ] D-myo-Inositol-1,4,5,6-tetraphosphate - 559.9539 1.434 53.88 C11555 (558.9466, 2323.97)(559.9456, 1083.56)(560.9441, 1316.3) FindByMolecularFeature C6 H16 O18 P4 1 Docosanediol-1,14-disulfate Docosanediol-1,14-disulfate [ C22 H46 O8 S2, overall=57.57, db=57.57, Lipid ID=LMFA05000067, METLIN ID=46023 ] Docosanediol-1,14-disulfate - 502.2592 1.48 57.57 (501.252, 1578.81)(502.2575, 727.85)(503.2634, 661.81) FindByMolecularFeature C22 H46 O8 S2 1 LMFA05000067 Doisynoestrol -2.398 Doisynoestrol [ C19 H22 O3, overall=67.20, db=67.20, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol -2.398 - 298.1603 2.398 67.2 C15453 (297.153, 14896.63)(298.1559, 3421.8)(299.1528, 887.48) FindByMolecularFeature C19 H22 O3 1 Dolichol-20 Dolichol-20 [ C100 H164 O, overall=33.85, db=33.85, Lipid ID=LMPR03070004, METLIN ID=41543 ] Dolichol-20 - 1427.2812 2.31 33.85 (1426.274, 1019.02)(1427.257, 552.31)(1428.277, 1001.99) FindByMolecularFeature C100 H164 O 1 LMPR03070004 Dothistromin Dothistromin [ C18 H12 O9, overall=61.74, db=61.74, CAS ID=31456-72-1, KEGG ID=C10334, METLIN ID=68254 ] 31456-72-1 Dothistromin - 372.0509 0.82 61.74 C10334 (371.0437, 3035.06)(372.0452, 722.4) FindByMolecularFeature C18 H12 O9 1 DPPP DPPP [ C28 H19 P, overall=61.11, db=61.11, CAS ID=110231-30-6, METLIN ID=64850 ] 110231-30-6 DPPP - 446.1405 0.979 61.11 (445.1332, 2673.68)(446.1368, 836.61) FindByMolecularFeature C28 H19 P 1 dTDP-D-oliose dTDP-D-oliose [ C16 H26 N2 O14 P2, overall=33.24, db=33.24, CAS ID=, KEGG ID=C12446, METLIN ID=63784 ] dTDP-D-oliose - 532.0891 1.101 33.24 C12446 (531.0819, 1370.84)(532.0874, 699.53) FindByMolecularFeature C16 H26 N2 O14 P2 1 E3040 glucuronide E3040 glucuronide [ C22 H25 N3 O7 S, overall=66.54, db=66.54, KEGG ID=C11595, METLIN ID=69118 ] E3040 glucuronide - 521.1473 1.113 66.54 C11595 (520.14, 13725.12)(521.1449, 4063.19)(522.1377, 4928.63)(523.1447, 1099.79)(524.1361, 743.74) FindByMolecularFeature C22 H25 N3 O7 S 1 Elatin(flavonoid) Elatin(flavonoid) [ C27 H30 O15, overall=42.82, db=42.82, Lipid ID=LMPK12110501, METLIN ID=48932 ] Elatin(flavonoid) - 594.1565 1.055 42.82 (593.149, 1038.4)(639.1548, 1193.58)(640.1553, 737.44) FindByMolecularFeature C27 H30 O15 1 LMPK12110501 Endothal -1.568 Endothal [ C8 H10 O5, overall=47.29, db=47.29, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal -1.568 - 186.0535 1.568 47.29 C18724 (371.1038, 632.62)(185.0458, 1675.0) FindByMolecularFeature C8 H10 O5 1 ent-8-epi-15-D2c-IsoP -1.052 ent-8-epi-15-D2c-IsoP [ C20 H32 O5, overall=59.82, db=59.82, Lipid ID=LMFA03110128, METLIN ID=75171 ] ent-8-epi-15-D2c-IsoP -1.052 - 352.2281 1.052 59.82 (351.2208, 4506.52)(352.2243, 1142.49) FindByMolecularFeature C20 H32 O5 1 LMFA03110128 Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) [ C30 H30 O12, overall=53.50, db=53.50, Lipid ID=LMPK12020049, METLIN ID=47265 ] Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside) - 628.175 1.118 53.5 (627.1677, 1692.47)(628.1748, 891.18)(629.1764, 775.03) FindByMolecularFeature C30 H30 O12 1 LMPK12020049 Epicatechin 5,7,3'-trimethyl ether -1.369 Epicatechin 5,7,3'-trimethyl ether [ C18 H20 O6, overall=65.10, db=65.10, Lipid ID=LMPK12020147, METLIN ID=47363 ] Epicatechin 5,7,3'-trimethyl ether -1.369 - 332.1261 1.369 65.1 (331.1184, 3742.29)(332.122, 1263.05)(377.1251, 1147.09) FindByMolecularFeature C18 H20 O6 1 LMPK12020147 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, overall=51.42, db=51.42, Lipid ID=LMPK12020069, METLIN ID=47285 ] Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798 - 556.1624 2.798 51.42 (555.1552, 4003.94)(556.159, 1099.2) FindByMolecularFeature C28 H28 O12 1 LMPK12020069 epi-Tulipinolide diepoxide epi-Tulipinolide diepoxide [ C17 H22 O6, overall=47.07, db=47.07, CAS ID=39815-40-2, KEGG ID=C09568, METLIN ID=67810 ] 39815-40-2 epi-Tulipinolide diepoxide - 322.1421 2.498 47.07 C09568 (321.1348, 1211.0)(381.1559, 1536.82) FindByMolecularFeature C17 H22 O6 1 Epoxybergamottin Epoxybergamottin [ C21 H22 O5, overall=54.43, db=54.43, CAS ID=, METLIN ID=84961 ] Epoxybergamottin - 354.1456 1.656 54.43 (353.1383, 2371.5)(354.1385, 775.44) FindByMolecularFeature C21 H22 O5 1 Ergoline-8-methanol, 10-methoxy-, (8b)- Ergoline-8-methanol, 10-methoxy-, (8b)- [ C16 H20 N2 O2, overall=82.90, db=82.90, CAS ID=105115-78-4, METLIN ID=1516 ] 105115-78-4 Ergoline-8-methanol, 10-methoxy-, (8b)- - 318.1572 2.165 82.9 (317.15, 18596.38)(318.1529, 3890.85) FindByMolecularFeature C16 H20 N2 O2 1 Erosone -1.304 Erosone [ C20 H16 O6, overall=79.82, db=79.82, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -1.304 - 352.0942 1.304 79.82 (351.0869, 3989.55)(352.0897, 1004.6) FindByMolecularFeature C20 H16 O6 1 LMPK12060010 Erosone -1.611 Erosone [ C20 H16 O6, overall=51.75, db=51.75, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -1.611 - 352.0937 1.611 51.75 (351.0865, 2014.2)(352.0867, 696.99) FindByMolecularFeature C20 H16 O6 1 LMPK12060010 Erosone -6.057 Erosone [ C20 H16 O6, overall=46.11, db=46.11, Lipid ID=LMPK12060010, METLIN ID=48023 ] Erosone -6.057 - 352.0925 6.057 46.11 (387.0602, 1422.06)(351.0867, 1995.31) FindByMolecularFeature C20 H16 O6 1 LMPK12060010 Eruberin A Eruberin A [ C25 H30 O8, overall=73.10, db=73.10, Lipid ID=LMPK12020167, METLIN ID=47383 ] Eruberin A - 504.1984 1.021 73.1 (503.1911, 2738.73)(504.196, 880.52) FindByMolecularFeature C25 H30 O8 1 LMPK12020167 Ethadione Ethadione [ C7 H11 N O3, overall=72.14, db=72.14, CAS ID=520-77-4, KEGG ID=C17724, METLIN ID=71882 ] 520-77-4 Ethadione - 157.0737 5.685 72.14 C17724 (156.0664, 3896.25)(157.0698, 639.3) FindByMolecularFeature C7 H11 N O3 1 Ethopropazine Ethopropazine [ C19 H24 N2 S, overall=79.54, db=79.54, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ] 1094-08-2 Ethopropazine - 312.164 1.187 79.54 D03276 (311.1567, 36376.11)(312.1594, 6476.2)(313.1638, 926.77) FindByMolecularFeature C19 H24 N2 S 1 Ethoxysulfuron Ethoxysulfuron [ C15 H18 N4 O7 S, overall=50.00, db=50.00, CAS ID=126801-58-9, KEGG ID=C18440, METLIN ID=72246 ] 126801-58-9 Ethoxysulfuron - 444.0976 1.428 50 C18440 (443.0903, 3248.8)(444.094, 897.82) FindByMolecularFeature C15 H18 N4 O7 S 1 Ethyl methanesulfonate Ethyl methanesulfonate [ C3 H8 O3 S, overall=63.87, db=63.87, CAS ID=62-50-0, KEGG ID=C19239, METLIN ID=72962 ] 62-50-0 Ethyl methanesulfonate - 170.0248 1.008 63.87 C19239 (169.0176, 13155.36)(170.016, 1194.77) FindByMolecularFeature C3 H8 O3 S 1 Eupatundin Eupatundin [ C20 H24 O7, overall=28.74, db=28.74, CAS ID=20071-53-8, KEGG ID=C09448, METLIN ID=67706 ] 20071-53-8 Eupatundin - 376.1516 2.992 28.74 C09448 (375.1444, 2119.42)(376.1386, 915.67) FindByMolecularFeature C20 H24 O7 1 EX-527 EX-527 [ C13 H13 Cl N2 O, overall=27.41, db=27.41, CAS ID=49843-98-3, METLIN ID=45194 ] 49843-98-3 EX-527 - 248.0747 2.763 27.41 (283.0408, 945.09)(247.0679, 2856.27)(248.0679, 791.1) FindByMolecularFeature C13 H13 Cl N2 O 1 Faropenem -2.43 Faropenem [ C12 H15 N O5 S, overall=50.34, db=50.34, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ] 122547-49-3 Faropenem -2.43 - 331.0741 2.43 50.34 C13310 (330.0668, 1891.9)(331.0645, 762.37) FindByMolecularFeature C12 H15 N O5 S 1 Fetidine Fetidine [ C40 H46 N2 O8, overall=41.53, db=41.53, CAS ID=7072-86-8, KEGG ID=C09441, METLIN ID=67699 ] 7072-86-8 Fetidine - 682.3215 2.425 41.53 C09441 (681.3142, 1565.4)(682.3172, 1125.19) FindByMolecularFeature C40 H46 N2 O8 1 Finaconitine Finaconitine [ C33 H46 N2 O10, overall=62.72, db=62.72, CAS ID=81161-27-5, KEGG ID=C08684, METLIN ID=67118 ] 81161-27-5 Finaconitine - 630.3168 1.47 62.72 C08684 (629.3095, 1939.69)(630.313, 947.26)(631.3073, 1006.52) FindByMolecularFeature C33 H46 N2 O10 1 Flaviolin Flaviolin [ C10 H6 O5, overall=83.97, db=83.97, CAS ID=479-05-0, KEGG ID=C18012, METLIN ID=72004 ] 479-05-0 Flaviolin - 206.0211 2.017 83.97 C18012 (205.0139, 4719.39)(206.0182, 612.66) FindByMolecularFeature C10 H6 O5 1 Flemichapparin Flemichapparin [ C16 H14 O4, overall=47.14, db=47.14, Lipid ID=LMPK12120136, METLIN ID=51940 ] Flemichapparin - 270.0914 2.412 47.14 (269.0841, 2670.17)(270.0839, 1122.23) FindByMolecularFeature C16 H14 O4 1 LMPK12120136 Fluacrypyrim Fluacrypyrim [ C20 H21 F3 N2 O5, overall=52.52, db=52.52, CAS ID=229977-93-9, KEGG ID=C18595, METLIN ID=72396 ] 229977-93-9 Fluacrypyrim - 426.1442 6.053 52.52 C18595 (425.1385, 815.25)(485.1573, 1893.89)(486.1579, 729.69)(487.1464, 859.43) FindByMolecularFeature C20 H21 F3 N2 O5 1 flumethasone pivalate flumethasone pivalate [ C27 H36 F2 O6, overall=54.86, db=54.86, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate - 554.2666 1.578 54.86 (553.2594, 2113.32)(554.2639, 989.71) FindByMolecularFeature C27 H36 F2 O6 1 Fluphenazine (further oxidation of piperazine ring) -2.958 Fluphenazine (further oxidation of piperazine ring) [ C22 H26 F3 N3 O2 S, overall=57.08, db=57.08, CAS ID=, METLIN ID=2780 ] Fluphenazine (further oxidation of piperazine ring) -2.958 - 499.1769 2.958 57.08 (498.1696, 2029.37)(499.1712, 855.52) FindByMolecularFeature C22 H26 F3 N3 O2 S 1 Flupropanate Flupropanate [ C3 H2 F4 O2, overall=29.26, db=29.26, CAS ID=756-09-2, KEGG ID=C18854, METLIN ID=72616 ] 756-09-2 Flupropanate - 192.007 0.664 29.26 C18854 (190.9997, 3665.27)(192.0046, 758.25) FindByMolecularFeature C3 H2 F4 O2 1 Flutrimazole Flutrimazole [ C22 H16 F2 N2, overall=47.23, db=47.23, CAS ID=119006-77-8, METLIN ID=44373 ] 119006-77-8 Flutrimazole - 346.1274 6.053 47.23 (345.1185, 849.09)(391.126, 1999.71) FindByMolecularFeature C22 H16 F2 N2 1 Fluvoxamine acid Fluvoxamine acid [ C14 H17 F3 N2 O3, overall=45.18, db=45.18, CAS ID=84692-89-7, METLIN ID=2951 ] 84692-89-7 Fluvoxamine acid - 318.1217 1.124 45.18 (317.1144, 4395.23)(318.1183, 1313.38) FindByMolecularFeature C14 H17 F3 N2 O3 1 Furamizole -2.31 Furamizole [ C12 H8 N4 O5, overall=43.09, db=43.09, CAS ID=17505-25-8, KEGG ID=C14304, METLIN ID=69954 ] 17505-25-8 Furamizole -2.31 - 334.0564 2.31 43.09 C14304 (333.0491, 2314.56)(334.0549, 709.92) FindByMolecularFeature C12 H8 N4 O5 1 Furfural diethyl acetal -2.93 Furfural diethyl acetal [ C9 H14 O3, overall=19.41, db=19.41, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal -2.93 - 216.0966 2.93 19.41 C14280 (431.1816, 656.66)(215.0897, 2250.3) FindByMolecularFeature C9 H14 O3 1 Furmecyclox Furmecyclox [ C14 H21 N O3, overall=60.90, db=60.90, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ] 60568-05-0 Furmecyclox - 251.1521 0.997 60.9 C18912 (250.1448, 2646.03)(251.1494, 822.48) FindByMolecularFeature C14 H21 N O3 1 Furosemide Furosemide [ C12 H11 Cl N2 O5 S, overall=53.94, db=53.94, CAS ID=54-31-9, KEGG ID=D00331, METLIN ID=2981, HMP ID=HMDB01933 ] 54-31-9 Furosemide - 390.0275 3.166 53.94 D00331 (389.0202, 1913.88)(390.0251, 742.65) FindByMolecularFeature C12 H11 Cl N2 O5 S 1 HMDB01933 Fusarenone X Fusarenone X [ C17 H22 O8, overall=58.95, db=58.95, CAS ID=23255-69-8, KEGG ID=C19583, METLIN ID=73245 ] 23255-69-8 Fusarenone X - 354.1348 2.116 58.95 C19583 (353.1275, 6277.11)(354.1298, 1682.75)(355.124, 2850.64) FindByMolecularFeature C17 H22 O8 1 Fusicoccin H -2.337 Fusicoccin H [ C26 H42 O8, overall=59.52, db=59.52, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ] 50906-51-9 Fusicoccin H -2.337 - 482.2878 2.337 59.52 C09093 (517.2574, 16332.94)(518.2607, 4201.12)(481.2804, 15851.1)(482.284, 5085.4)(483.288, 1117.33) FindByMolecularFeature C26 H42 O8 1 Gal?1-3GlcNAc?-Sp Gal?1-3GlcNAc?-Sp [ C16 H28 N4 O11, overall=47.49, db=47.49, CAS ID=639459-69-1, METLIN ID=3606 ] 639459-69-1 Gal?1-3GlcNAc?-Sp - 249.0903 1.704 47.49 (497.1739, 1284.29)(248.0824, 930.84) FindByMolecularFeature C16 H28 N4 O11 1 Galactinol dihydrate Galactinol dihydrate [ C12 H22 O11, overall=82.62, db=82.62, METLIN ID=62462, HMP ID=HMDB11739 ] Galactinol dihydrate - 342.116 5.678 82.62 (341.1087, 12719.97)(342.1121, 2023.66) FindByMolecularFeature C12 H22 O11 1 HMDB11739 Gallic acid Gallic acid [ C7 H6 O5, overall=43.48, db=43.48, CAS ID=149-91-7, KEGG ID=C01424, METLIN ID=3295, HMP ID=HMDB05807 ] 149-91-7 Gallic acid - 170.023 2.318 43.48 C01424 (169.0157, 2386.97)(170.0173, 666.26)(171.006, 743.27) FindByMolecularFeature C7 H6 O5 1 HMDB05807 Ganglioside GD3 (d18:1/12:0) Ganglioside GD3 (d18:1/12:0) [ C64 H113 N3 O29, overall=54.44, db=54.44, CAS ID=104443-61-0, KEGG ID=C06133, METLIN ID=7167, HMP ID=HMDB04911 ] 104443-61-0 Ganglioside GD3 (d18:1/12:0) - 1433.7542 5.709 54.44 C06133 (1432.7468, 1298.07)(1433.7438, 672.13) FindByMolecularFeature C64 H113 N3 O29 1 HMDB04911 Gardoside Gardoside [ C16 H22 O10, overall=61.96, db=61.96, KEGG ID=C16963, METLIN ID=71465 ] Gardoside - 374.1218 6.055 61.96 C16963 (373.1156, 1294.44)(433.1372, 1581.54)(419.1188, 3143.07)(420.1215, 1028.83) FindByMolecularFeature C16 H22 O10 1 Gibberellin A8 Gibberellin A8 [ C19 H24 O7, overall=70.57, db=70.57, KEGG ID=C03579, METLIN ID=41214 ] Gibberellin A8 - 364.1523 2.667 70.57 C03579 (363.145, 2163.8)(364.1471, 640.96) FindByMolecularFeature C19 H24 O7 1 Glabrescione B Glabrescione B [ C27 H30 O6, overall=65.71, db=65.71, Lipid ID=LMPK12050359, METLIN ID=47864 ] Glabrescione B - 510.2257 1.265 65.71 (509.2185, 2017.47)(510.219, 794.01) FindByMolecularFeature C27 H30 O6 1 LMPK12050359 Glaucarubin Glaucarubin [ C25 H36 O10, overall=35.18, db=35.18, CAS ID=1448-23-3, KEGG ID=C08760, METLIN ID=67179 ] 1448-23-3 Glaucarubin - 496.2325 1.073 35.18 C08760 (531.1982, 1094.86)(495.2262, 1651.69) FindByMolecularFeature C25 H36 O10 1 Gln Glu Phe Gln Glu Phe [ C19 H26 N4 O7, overall=65.27, db=65.27, METLIN ID=22266 ] Gln Glu Phe - 422.1786 2.37 65.27 (457.1477, 2401.95)(458.1506, 1186.93)(459.1458, 1234.2)(421.1717, 1860.3) FindByMolecularFeature C19 H26 N4 O7 1 Gln Thr Ile Gln Thr Ile [ C15 H28 N4 O6, overall=44.89, db=44.89, METLIN ID=18797 ] Gln Thr Ile - 360.1974 1.38 44.89 (359.1901, 3169.81)(360.1942, 917.59) FindByMolecularFeature C15 H28 N4 O6 1 Glu Gln Glu Gln [ C10 H17 N3 O6, overall=82.76, db=82.76, METLIN ID=23922 ] Glu Gln - 275.1115 7.459 82.76 (274.1042, 3790.4)(275.1064, 579.01) FindByMolecularFeature C10 H17 N3 O6 1 Glu Gln Gln Glu Gln Gln [ C15 H25 N5 O8, overall=56.40, db=56.40, METLIN ID=22260 ] Glu Gln Gln - 403.1701 1.072 56.4 (402.1628, 2175.6)(403.1677, 876.33) FindByMolecularFeature C15 H25 N5 O8 1 Glucocheirolin -2.117 Glucocheirolin [ C11 H21 N O11 S3, overall=67.80, db=67.80, CAS ID=15592-36-6, KEGG ID=C08405, METLIN ID=66948 ] 15592-36-6 Glucocheirolin -2.117 - 485.0345 2.117 67.8 C08405 (484.0272, 2038.93)(485.0283, 779.15)(486.0233, 1300.77) FindByMolecularFeature C11 H21 N O11 S3 1 Glucoconringiin Glucoconringiin [ C11 H21 N O10 S2, overall=47.16, db=47.16, CAS ID=28463-28-7, KEGG ID=C08408, METLIN ID=66951 ] 28463-28-7 Glucoconringiin - 391.0609 2.677 47.16 C08408 (426.0305, 2024.49)(390.0526, 645.0) FindByMolecularFeature C11 H21 N O10 S2 1 Gluconapoleiferin Gluconapoleiferin [ C12 H21 N O10 S2, overall=43.18, db=43.18, CAS ID=19764-03-5, KEGG ID=C08416, METLIN ID=66957 ] 19764-03-5 Gluconapoleiferin - 463.0798 2.939 43.18 C08416 (462.0726, 2385.53)(463.0861, 1241.17) FindByMolecularFeature C12 H21 N O10 S2 1 Gluconapoleiferin -3.586 Gluconapoleiferin [ C12 H21 N O10 S2, overall=52.02, db=52.02, CAS ID=19764-03-5, KEGG ID=C08416, METLIN ID=66957 ] 19764-03-5 Gluconapoleiferin -3.586 - 463.0802 3.586 52.02 C08416 (462.0729, 1849.15)(463.0755, 889.44) FindByMolecularFeature C12 H21 N O10 S2 1 Gluconolactone Gluconolactone [ C6 H10 O6, overall=50.19, db=50.19, CAS ID=90-80-2, KEGG ID=C00198, METLIN ID=353, HMP ID=HMDB00150 ] 90-80-2 Gluconolactone - 224.0517 2.324 50.19 C00198 (223.0444, 5030.22)(224.0487, 1375.7) FindByMolecularFeature C6 H10 O6 1 HMDB00150 Glu-P-2 Glu-P-2 [ C10 H8 N4, overall=65.85, db=65.85, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 - 230.0796 1.954 65.85 C19245 (229.0723, 4103.36)(230.0747, 983.59) FindByMolecularFeature C10 H8 N4 1 Gly Gln Glu Gly Gln Glu [ C12 H20 N4 O7, overall=36.97, db=36.97, METLIN ID=19420 ] Gly Gln Glu - 332.1321 2.12 36.97 (331.1248, 6352.07)(332.126, 1639.93)(333.113, 1066.66) FindByMolecularFeature C12 H20 N4 O7 1 Gly Leu Leu Gly Leu Leu [ C14 H27 N3 O4, overall=60.38, db=60.38, METLIN ID=17793 ] Gly Leu Leu - 301.1999 6.296 60.38 (300.1926, 2237.49)(301.1954, 830.88) FindByMolecularFeature C14 H27 N3 O4 1 Glycyl-L-leucine Glycyl-L-leucine [ C8 H16 N2 O3, overall=82.93, db=82.93, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine - 188.116 6.653 82.93 C02155 (187.1087, 9251.38)(188.112, 1241.4) FindByMolecularFeature C8 H16 N2 O3 1 HMDB00759 GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z)) GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z)) [ C46 H83 O19 P3, overall=55.70, db=55.70, Lipid ID=LMGP08010003, CAS ID=, METLIN ID=40897 ] GPInsP2[4',5'](17:0/20:4(5Z,8Z,11Z,14Z)) - 1032.4707 1.461 55.7 (1031.4634, 3151.72)(1032.4677, 1586.41) FindByMolecularFeature C46 H83 O19 P3 1 LMGP08010003 Gracillin Gracillin [ C45 H72 O17, overall=80.52, db=80.52, CAS ID=19083-00-2, KEGG ID=C08901, METLIN ID=67256 ] 19083-00-2 Gracillin - 944.4981 1.128 80.52 C08901 (943.4908, 4679.27)(944.4943, 2457.83)(945.4942, 1446.81) FindByMolecularFeature C45 H72 O17 1 Granisetron metabolite 4 Granisetron metabolite 4 [ C17 H22 N4 O2, overall=76.67, db=76.67, CAS ID=, METLIN ID=3150 ] Granisetron metabolite 4 - 314.1758 2.391 76.67 (313.1686, 3243.84)(314.1694, 660.33) FindByMolecularFeature C17 H22 N4 O2 1 Grayanotoxin I -1.328 Grayanotoxin I [ C22 H36 O7, overall=56.54, db=56.54, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ] 9/6/4720 Grayanotoxin I -1.328 - 412.2432 1.328 56.54 C09103 (411.2379, 1528.82)(471.2556, 1674.16)(472.2695, 564.75) FindByMolecularFeature C22 H36 O7 1 Guanosine diphosphate adenosine Guanosine diphosphate adenosine [ C20 H26 N10 O14 P2, overall=44.41, db=44.41, CAS ID=65331-78-4, METLIN ID=58053, HMP ID=HMDB01501 ] 65331-78-4 Guanosine diphosphate adenosine - 752.136 1.054 44.41 (751.1287, 1507.61)(752.1211, 1313.36)(753.12, 913.83) FindByMolecularFeature C20 H26 N10 O14 P2 1 HMDB01501 Haginin A -1.201 Haginin A [ C17 H16 O5, overall=47.44, db=47.44, Lipid ID=LMPK12080067, METLIN ID=48311 ] Haginin A -1.201 - 300.0994 1.201 47.44 (299.0915, 1029.01)(359.1134, 2996.9) FindByMolecularFeature C17 H16 O5 1 LMPK12080067 halazone halazone [ C7 H5 Cl2 N O4 S, overall=51.23, db=51.23, CAS ID=80-13-7, METLIN ID=4061 ] 80-13-7 halazone - 314.9384 6.722 51.23 (313.9311, 1592.83)(314.9305, 574.74) FindByMolecularFeature C7 H5 Cl2 N O4 S 1 Hallactone A -1.263 Hallactone A [ C19 H22 O6, overall=75.65, db=75.65, CAS ID=41787-72-8, KEGG ID=C09104, METLIN ID=67430 ] 41787-72-8 Hallactone A -1.263 - 346.1422 1.263 75.65 C09104 (345.135, 3395.03)(346.1361, 849.95) FindByMolecularFeature C19 H22 O6 1 Hematoporphyrin Hematoporphyrin [ C34 H38 N4 O6, overall=67.26, db=67.26, CAS ID=14459-29-1, METLIN ID=5638, HMP ID=HMDB00668 ] 14459-29-1 Hematoporphyrin - 598.2792 1.099 67.26 (597.2719, 1867.19)(598.2749, 893.18) FindByMolecularFeature C34 H38 N4 O6 1 HMDB00668 Hemibrevetoxin B Hemibrevetoxin B [ C28 H42 O7, overall=46.93, db=46.93, CAS ID=122271-91-4, KEGG ID=C20016, METLIN ID=73501 ] 122271-91-4 Hemibrevetoxin B - 490.2897 1.406 46.93 C20016 (489.2824, 1514.19)(490.2892, 728.66) FindByMolecularFeature C28 H42 O7 1 Hexanoylglycine Hexanoylglycine [ C8 H15 N O3, overall=99.90, db=99.90, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine - 173.1052 2.49 99.9 (172.0978, 1887.43)(218.1034, 63154.89)(219.1068, 6661.67)(220.1089, 1022.55) FindByMolecularFeature C8 H15 N O3 1 HMDB00701 Hippuric acid Hippuric acid [ C9 H9 N O3, overall=53.08, db=53.08, CAS ID=495-69-2, KEGG ID=C01586, METLIN ID=1301, HMP ID=HMDB00714 ] 495-69-2 Hippuric acid - 179.0582 2.37 53.08 C01586 (178.0509, 3106.77)(179.0518, 863.66) FindByMolecularFeature C9 H9 N O3 1 HMDB00714 Hippurin-1 -1.72 Hippurin-1 [ C30 H48 O7, overall=66.81, db=66.81, Lipid ID=LMST01090003, METLIN ID=84246 ] Hippurin-1 -1.72 - 520.3395 1.72 66.81 (519.3322, 2325.92)(520.3337, 929.21) FindByMolecularFeature C30 H48 O7 1 LMST01090003 His Pro His Pro [ C11 H16 N4 O3, overall=69.10, db=69.10, METLIN ID=23935 ] His Pro - 312.1421 6.214 69.1 (311.1348, 3235.52)(312.1382, 760.84) FindByMolecularFeature C11 H16 N4 O3 1 His Trp Thr His Trp Thr [ C21 H26 N6 O5, overall=40.94, db=40.94, METLIN ID=22555 ] His Trp Thr - 502.2151 2.94 40.94 (501.2078, 2656.67)(502.207, 996.97) FindByMolecularFeature C21 H26 N6 O5 1 His-HoPhe-OH His-HoPhe-OH [ C22 H22 N4 O6, overall=47.35, db=47.35, METLIN ID=65346 ] His-HoPhe-OH - 242.0789 2.084 47.35 (483.1518, 2133.38)(241.0697, 904.91) FindByMolecularFeature C22 H22 N4 O6 1 HMB-Val-Ser-Leu-VE HMB-Val-Ser-Leu-VE [ C26 H39 N3 O7, overall=60.41, db=60.41, CAS ID=862891-04-1, METLIN ID=64627 ] 862891-04-1 HMB-Val-Ser-Leu-VE - 505.2789 1.526 60.41 (504.2716, 2180.68)(505.2752, 1157.56) FindByMolecularFeature C26 H39 N3 O7 1 Homocysteine-penicillamine disulfide Homocysteine-penicillamine disulfide [ C9 H18 N2 O4 S2, overall=64.30, db=64.30, CAS ID=22801-31-6, METLIN ID=1733 ] 22801-31-6 Homocysteine-penicillamine disulfide - 328.076 2.114 64.3 (327.0687, 3847.0)(328.0746, 789.79)(329.066, 1505.95) FindByMolecularFeature C9 H18 N2 O4 S2 1 Hydroxytinidazole glucuronide -1.003 Hydroxytinidazole glucuronide [ C14 H21 N3 O11 S, overall=53.09, db=53.09, CAS ID=, METLIN ID=2859 ] Hydroxytinidazole glucuronide -1.003 - 485.0936 1.003 53.09 (484.0863, 2229.31)(485.0889, 1349.43) FindByMolecularFeature C14 H21 N3 O11 S 1 Hydroxytinidazole glucuronide -2.764 Hydroxytinidazole glucuronide [ C14 H21 N3 O11 S, overall=59.78, db=59.78, CAS ID=, METLIN ID=2859 ] Hydroxytinidazole glucuronide -2.764 - 499.1097 2.764 59.78 (498.1024, 2530.08)(499.1028, 901.54)(500.102, 1213.91) FindByMolecularFeature C14 H21 N3 O11 S 1 Hydroxyvernolide Hydroxyvernolide [ C19 H22 O8, overall=61.75, db=61.75, CAS ID=27470-84-4, KEGG ID=C09477, METLIN ID=67733 ] 27470-84-4 Hydroxyvernolide - 378.1307 1.366 61.75 C09477 (377.1234, 3268.95)(378.126, 1141.33) FindByMolecularFeature C19 H22 O8 1 Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- [ C25 H40 O11, overall=53.93, db=53.93, CAS ID=756791-18-1, METLIN ID=770 ] 756791-18-1 Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy- - 516.2555 1.074 53.93 (515.2482, 1692.05)(516.2506, 799.83) FindByMolecularFeature C25 H40 O11 1 Iduronic acid Iduronic acid [ C6 H10 O7, overall=41.94, db=41.94, Lipid ID=LMFA01060199, CAS ID=3402-98-0, KEGG ID=C16245, METLIN ID=3331, HMP ID=HMDB02704 ] 3402-98-0 Iduronic acid - 194.0429 6.064 41.94 C16245 (193.0356, 2430.6)(194.0437, 769.78) FindByMolecularFeature C6 H10 O7 1 HMDB02704 LMFA01060199 Ile Trp Met Ile Trp Met [ C22 H32 N4 O4 S, overall=51.92, db=51.92, METLIN ID=21303 ] Ile Trp Met - 494.2198 1.974 51.92 (493.2125, 2671.95)(494.2124, 1294.33) FindByMolecularFeature C22 H32 N4 O4 S 1 Imidazolone Imidazolone [ C3 H4 N2 O, overall=63.95, db=63.95, KEGG ID=C06195, METLIN ID=7054, HMP ID=HMDB04363 ] Imidazolone - 84.0328 5.713 63.95 C06195 (83.0255, 4770.81)(84.0302, 508.22) FindByMolecularFeature C3 H4 N2 O 1 HMDB04363 Indole-3-carboxaldehyde -2.083 Indole-3-carboxaldehyde [ C9 H7 N O, overall=62.94, db=62.94, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde -2.083 - 145.0527 2.083 62.94 C08493 (144.0454, 4587.56)(145.0491, 1119.23) FindByMolecularFeature C9 H7 N O 1 Inosine -2.816 Inosine [ C10 H12 N4 O5, overall=55.06, db=55.06, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ] 58-63-9 Inosine -2.816 - 268.0812 2.816 55.06 C00294 (267.0739, 2518.73)(268.0733, 691.53) FindByMolecularFeature C10 H12 N4 O5 1 HMDB00195 Inosine -3.05 Inosine [ C10 H12 N4 O5, overall=77.13, db=77.13, CAS ID=58-63-9, KEGG ID=C00294, METLIN ID=84, HMP ID=HMDB00195 ] 58-63-9 Inosine -3.05 - 268.081 3.05 77.13 C00294 (267.0738, 7611.53)(268.0795, 808.36) FindByMolecularFeature C10 H12 N4 O5 1 HMDB00195 Inosine-5'-carboxylate Inosine-5'-carboxylate [ C11 H12 N4 O7, overall=33.89, db=33.89, KEGG ID=C03280, METLIN ID=65946 ] Inosine-5'-carboxylate - 358.0754 2.156 33.89 C03280 (357.0682, 1578.39)(358.0805, 731.63) FindByMolecularFeature C11 H12 N4 O7 1 Inulicin Inulicin [ C17 H24 O5, overall=54.96, db=54.96, CAS ID=33627-41-7, KEGG ID=C09483, METLIN ID=67737 ] 33627-41-7 Inulicin - 308.1613 1.476 54.96 C09483 (615.3151, 3507.39)(616.3181, 1381.23)(307.1547, 1055.19)(651.2919, 747.33) FindByMolecularFeature C17 H24 O5 1 Inumakilactone A glycoside -1.138 Inumakilactone A glycoside [ C24 H30 O13, overall=70.83, db=70.83, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -1.138 - 572.174 1.138 70.83 C09114 (571.1668, 3964.34)(572.1708, 1696.47)(573.1693, 1039.61) FindByMolecularFeature C24 H30 O13 1 Inumakilactone A glycoside -1.144 Inumakilactone A glycoside [ C24 H30 O13, overall=76.51, db=76.51, CAS ID=37850-48-9, KEGG ID=C09114, METLIN ID=67438 ] 37850-48-9 Inumakilactone A glycoside -1.144 - 526.1692 1.144 76.51 C09114 (525.1654, 1652.47)(571.1669, 12117.6)(572.1724, 4542.23)(573.1693, 2270.02)(574.1718, 578.45) FindByMolecularFeature C24 H30 O13 1 Ipecoside Ipecoside [ C27 H35 N O12, overall=57.58, db=57.58, CAS ID=15401-60-2, KEGG ID=C09464, METLIN ID=67721 ] 15401-60-2 Ipecoside - 565.213 1.507 57.58 C09464 (564.2057, 2387.49)(565.2085, 858.47) FindByMolecularFeature C27 H35 N O12 1 Iprodione Iprodione [ C13 H13 Cl2 N3 O3, overall=54.66, db=54.66, CAS ID=36734-19-7, KEGG ID=C11208, METLIN ID=68915 ] 36734-19-7 Iprodione - 329.0332 1.271 54.66 C11208 (328.026, 2534.4)(329.027, 745.09) FindByMolecularFeature C13 H13 Cl2 N3 O3 1 Iprovalicarb Iprovalicarb [ C18 H28 N2 O3, overall=70.00, db=70.00, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ] 140923-17-7 Iprovalicarb - 366.2137 1.341 70 C18866 (365.2064, 3704.57)(366.2095, 978.65) FindByMolecularFeature C18 H28 N2 O3 1 Irinotecan Irinotecan [ C33 H38 N4 O6, overall=73.46, db=73.46, CAS ID=97682-44-5, KEGG ID=C16641, METLIN ID=71278 ] 97682-44-5 Irinotecan - 586.2784 2.426 73.46 C16641 (585.2711, 2567.19)(586.2741, 986.89) FindByMolecularFeature C33 H38 N4 O6 1 Isocaespitol -1.426 Isocaespitol [ C15 H25 Br2 Cl O2, overall=47.38, db=47.38, CAS ID=53915-39-2, KEGG ID=C17112, METLIN ID=71571 ] 53915-39-2 Isocaespitol -1.426 - 237.9976 1.426 47.38 C17112 (474.9895, 2311.67)(236.9876, 999.71) FindByMolecularFeature C15 H25 Br2 Cl O2 1 Isochorismate Isochorismate [ C10 H10 O6, overall=56.10, db=56.10, CAS ID=22642-82-6, KEGG ID=C00885, METLIN ID=63845 ] 22642-82-6 Isochorismate - 226.0487 1.107 56.1 C00885 (225.0414, 4956.99)(226.0387, 1158.09) FindByMolecularFeature C10 H10 O6 1 Isoglabrachromene Isoglabrachromene [ C22 H20 O6, overall=64.32, db=64.32, Lipid ID=LMPK12140561, METLIN ID=53038 ] Isoglabrachromene - 380.1285 6.054 64.32 (379.1212, 2827.54)(380.1191, 832.6) FindByMolecularFeature C22 H20 O6 1 LMPK12140561 Isoglycyrol Isoglycyrol [ C21 H18 O6, overall=45.01, db=45.01, Lipid ID=LMPK12090045, METLIN ID=48359 ] Isoglycyrol - 183.0539 2.456 45.01 (365.1021, 1560.53)(182.0457, 1413.21) FindByMolecularFeature C21 H18 O6 1 LMPK12090045 Isopropenylacetic acid Isopropenylacetic acid [ C5 H8 O2, overall=47.60, db=47.60, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid - 100.0524 1.225 47.6 (199.097, 833.6)(99.0451, 3776.6) FindByMolecularFeature C5 H8 O2 1 LMFA01020110 Isoprothiolane Isoprothiolane [ C12 H18 O4 S2, overall=37.96, db=37.96, CAS ID=50512-35-1, KEGG ID=C11111, METLIN ID=68852 ] 50512-35-1 Isoprothiolane - 290.066 3.048 37.96 C11111 (289.0591, 1601.0)(335.0623, 821.34) FindByMolecularFeature C12 H18 O4 S2 1 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) [ C18 H17 N3 O5, overall=59.95, db=59.95, CAS ID=116169-20-1, METLIN ID=876 ] 116169-20-1 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) - 415.1384 2.068 59.95 (414.1311, 2092.64)(415.1332, 928.47) FindByMolecularFeature C18 H17 N3 O5 1 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) -2.008 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) [ C18 H19 N3 O5, overall=54.54, db=54.54, CAS ID=88977-30-4, METLIN ID=875 ] 88977-30-4 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) -2.008 - 403.1344 2.008 54.54 (402.1271, 2003.44)(403.1419, 737.46) FindByMolecularFeature C18 H19 N3 O5 1 JWH 200 JWH 200 [ C25 H24 N2 O2, overall=26.13, db=26.13, CAS ID=103610-04-4, METLIN ID=45478 ] 103610-04-4 JWH 200 - 384.1873 1.109 26.13 (383.18, 2410.0)(384.1735, 872.86)(385.17, 1687.73) FindByMolecularFeature C25 H24 N2 O2 1 Kalbreclasine -1.498 Kalbreclasine [ C20 H23 N O12, overall=52.12, db=52.12, CAS ID=98900-01-7, KEGG ID=C08529, METLIN ID=67046 ] 98900-01-7 Kalbreclasine -1.498 - 529.141 1.498 52.12 C08529 (528.1337, 1501.67)(529.1378, 739.11) FindByMolecularFeature C20 H23 N O12 1 KAPA KAPA [ C9 H17 N O3, overall=68.27, db=68.27, CAS ID=4707-58-8, KEGG ID=C01092, METLIN ID=3322 ] 4707-58-8 KAPA - 233.1265 2.211 68.27 C01092 (232.1192, 3890.12)(233.1234, 822.26) FindByMolecularFeature C9 H17 N O3 1 Karanjachromene Karanjachromene [ C21 H18 O4, overall=75.42, db=75.42, Lipid ID=LMPK12111544, METLIN ID=49965 ] Karanjachromene - 334.1212 2.392 75.42 (333.1139, 4014.85)(334.1166, 1184.03) FindByMolecularFeature C21 H18 O4 1 LMPK12111544 Kreysigine Kreysigine [ C22 H27 N O5, overall=71.37, db=71.37, CAS ID=, KEGG ID=C16714, METLIN ID=64402 ] Kreysigine - 445.2091 0.761 71.37 C16714 (444.2018, 2667.98)(445.2063, 902.55) FindByMolecularFeature C22 H27 N O5 1 Kurilensoside J -2.531 Kurilensoside J [ C37 H64 O14, overall=75.84, db=75.84, Lipid ID=LMST05050020, METLIN ID=84940 ] Kurilensoside J -2.531 - 792.447 2.531 75.84 (791.4398, 5027.01)(792.444, 2274.98)(793.4431, 949.61) FindByMolecularFeature C37 H64 O14 1 LMST05050020 L-365260 -1.024 L-365260 [ C24 H22 N4 O2, overall=73.52, db=73.52, CAS ID=118101-09-0, KEGG ID=C15026, METLIN ID=70520 ] 118101-09-0 L-365260 -1.024 - 398.1755 1.024 73.52 C15026 (397.1683, 3141.65)(398.1706, 1051.54) FindByMolecularFeature C24 H22 N4 O2 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=47.54, db=47.54, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine - 225.1001 1.336 47.54 (509.2153, 1198.16)(224.0927, 5509.96) FindByMolecularFeature C11 H15 N O4 1 L-Alanine, N-propyl- L-Alanine, N-propyl- [ C6 H13 N O2, overall=57.69, db=57.69, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- - 131.0943 5.972 57.69 (130.087, 4584.36)(131.0921, 920.59) FindByMolecularFeature C6 H13 N O2 1 L-alpha-glutamyl-L-hydroxyproline -6.05 L-alpha-glutamyl-L-hydroxyproline [ C10 H16 N2 O6, overall=36.35, db=36.35, METLIN ID=62010, HMP ID=HMDB11161 ] L-alpha-glutamyl-L-hydroxyproline -6.05 - 260.0991 6.05 36.35 (519.1926, 1609.48)(259.09, 746.16) FindByMolecularFeature C10 H16 N2 O6 1 HMDB11161 Lamioside -0.912 Lamioside [ C18 H28 O11, overall=66.87, db=66.87, KEGG ID=C11645, METLIN ID=41163 ] Lamioside -0.912 - 480.1843 0.912 66.87 C11645 (479.177, 3952.66)(480.1798, 1218.67)(481.1738, 682.76) FindByMolecularFeature C18 H28 O11 1 Lanceotoxin A -1.71 Lanceotoxin A [ C32 H44 O12, overall=61.38, db=61.38, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A -1.71 - 620.2845 1.71 61.38 C08872 (655.2549, 1336.97)(656.256, 805.28)(657.2616, 1128.33)(619.2766, 2991.69)(620.2797, 2205.89)(621.2894, 918.39) FindByMolecularFeature C32 H44 O12 1 Lanceotoxin B -2.924 Lanceotoxin B [ C32 H44 O11, overall=42.40, db=42.40, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B -2.924 - 604.2904 2.924 42.4 C08873 (603.2834, 1004.79)(604.283, 812.27)(663.3044, 766.48)(649.2884, 1414.49) FindByMolecularFeature C32 H44 O11 1 Lankacidin C Lankacidin C [ C25 H33 N O7, overall=60.37, db=60.37, KEGG ID=C15758, METLIN ID=71089 ] Lankacidin C - 519.2501 2.526 60.37 C15758 (518.2428, 5106.97)(519.2453, 1313.38) FindByMolecularFeature C25 H33 N O7 1 Laurencione diacetate -1.407 Laurencione diacetate [ C9 H12 O5, overall=44.56, db=44.56, METLIN ID=65391 ] Laurencione diacetate -1.407 - 200.0694 1.407 44.56 (199.062, 2200.08)(435.1116, 551.85) FindByMolecularFeature C9 H12 O5 1 Lauryl hydrogen sulfate -1.11 Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=66.13, db=66.13, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate -1.11 - 266.1546 1.11 66.13 C11166 (265.1473, 2833.72)(266.1502, 589.33)(267.1541, 570.75) FindByMolecularFeature C12 H26 O4 S 1 HMDB05004 Lauryl hydrogen sulfate -2.102 Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=57.51, db=57.51, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate -2.102 - 266.1553 2.102 57.51 C11166 (265.148, 2503.97)(266.15, 934.98) FindByMolecularFeature C12 H26 O4 S 1 HMDB05004 L-beta-aspartyl-L-alanine -2.31 L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=95.63, db=95.63, METLIN ID=62011, HMP ID=HMDB11162 ] L-beta-aspartyl-L-alanine -2.31 - 204.0749 2.31 95.63 (239.0446, 6635.35)(240.0516, 1401.3)(241.0423, 3085.91)(203.0676, 30399.01)(204.0709, 3165.35)(205.0709, 1263.03) FindByMolecularFeature C7 H12 N2 O5 1 HMDB11162 Leucyl-leucine -5.76 Leucyl-leucine [ C12 H24 N2 O3, overall=68.35, db=68.35, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine -5.76 - 244.1792 5.76 68.35 C11332 (243.172, 3696.4)(244.1756, 884.67) FindByMolecularFeature C12 H24 N2 O3 1 Leukotriene F4 -1.583 Leukotriene F4 [ C28 H44 N2 O8 S, overall=54.65, db=54.65, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 -1.583 - 568.2796 1.583 54.65 C06462 (567.2724, 2464.01)(568.2786, 1100.4) FindByMolecularFeature C28 H44 N2 O8 S 1 HMDB06465 LMFA03020009 Leu-Phe-OH Leu-Phe-OH [ C20 H22 N2 O6, overall=57.94, db=57.94, METLIN ID=65005 ] Leu-Phe-OH - 386.1473 2.443 57.94 (385.1401, 2149.78)(386.1427, 1614.69) FindByMolecularFeature C20 H22 N2 O6 1 Levoamine (Chloramphenicol D base) Levoamine (Chloramphenicol D base) [ C9 H12 N2 O4, overall=59.95, db=59.95, CAS ID=716-61-0, METLIN ID=639 ] 716-61-0 Levoamine (Chloramphenicol D base) - 212.0803 1.989 59.95 (211.073, 3683.27)(212.0749, 968.05) FindByMolecularFeature C9 H12 N2 O4 1 L-Homocysteine sulfonic acid L-Homocysteine sulfonic acid [ C3 H9 N O3 S2, overall=46.91, db=46.91, CAS ID=59729-28-1, METLIN ID=6566, HMP ID=HMDB02238 ] 59729-28-1 L-Homocysteine sulfonic acid - 231.0225 2.219 46.91 (230.0166, 1434.28)(276.0195, 1204.7) FindByMolecularFeature C3 H9 N O3 S2 1 HMDB02238 L-Homotyrosine L-Homotyrosine [ C10 H13 N O3, overall=63.20, db=63.20, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine - 195.0898 1.432 63.2 C18622 (194.0826, 3950.16)(195.0833, 836.7) FindByMolecularFeature C10 H13 N O3 1 L-Iditol L-Iditol [ C6 H14 O6, overall=31.01, db=31.01, CAS ID=488-45-9, KEGG ID=C01507, METLIN ID=62390, HMP ID=HMDB11632 ] 488-45-9 L-Iditol - 182.0781 6.053 31.01 C01507 (181.0709, 988.74)(399.1255, 1766.86) FindByMolecularFeature C6 H14 O6 1 HMDB11632 Linalyl diphosphate Linalyl diphosphate [ C10 H20 O7 P2, overall=54.62, db=54.62, KEGG ID=C05308, METLIN ID=66303 ] Linalyl diphosphate - 374.0896 0.708 54.62 C05308 (373.0823, 2135.08)(374.0877, 975.57) FindByMolecularFeature C10 H20 O7 P2 1 Linderalactone Linderalactone [ C15 H16 O3, overall=45.42, db=45.42, CAS ID=728-61-0, KEGG ID=C17425, METLIN ID=71681 ] 728-61-0 Linderalactone - 244.1105 2.488 45.42 C17425 (279.0791, 673.49)(243.1034, 1834.03) FindByMolecularFeature C15 H16 O3 1 Lipoxin C4 Lipoxin C4 [ C30 H47 N3 O10 S, overall=47.58, db=47.58, Lipid ID=LMFA03040004, METLIN ID=45970 ] Lipoxin C4 - 641.2965 2.433 47.58 (640.2893, 1552.15)(641.2845, 923.51)(642.297, 772.65) FindByMolecularFeature C30 H47 N3 O10 S 1 LMFA03040004 Lipoxin E4 -2.373 Lipoxin E4 [ C23 H37 N O6 S, overall=41.63, db=41.63, Lipid ID=LMFA03040006, METLIN ID=45972 ] Lipoxin E4 -2.373 - 515.2551 2.373 41.63 (514.2478, 2533.92)(515.2577, 843.95)(516.2562, 915.17) FindByMolecularFeature C23 H37 N O6 S 1 LMFA03040006 lithocholic acid sulfate -1.176 lithocholic acid sulfate [ C24 H40 O6 S, overall=57.58, db=57.58, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate -1.176 - 516.2765 1.176 57.58 (515.2692, 1842.21)(516.2706, 922.81) FindByMolecularFeature C24 H40 O6 S 1 HMDB00907 LMST05020015 L-Lyxonate L-Lyxonate [ C5 H10 O6, overall=37.95, db=37.95, CAS ID=, KEGG ID=C05412, METLIN ID=63153 ] L-Lyxonate - 166.0464 1.104 37.95 C05412 (165.0391, 3825.94)(166.0497, 822.48)(167.0361, 1091.29) FindByMolecularFeature C5 H10 O6 1 L-Olivosyl-oleandolide -1.337 L-Olivosyl-oleandolide [ C26 H44 O10, overall=47.22, db=47.22, Lipid ID=LMPK04000032, KEGG ID=C11991, METLIN ID=40996 ] L-Olivosyl-oleandolide -1.337 - 516.2941 1.337 47.22 C11991 (515.2869, 1172.26)(561.2921, 1410.05) FindByMolecularFeature C26 H44 O10 1 LMPK04000032 Luliconazole Luliconazole [ C14 H9 Cl2 N3 S2, overall=53.12, db=53.12, CAS ID=187164-19-8, KEGG ID=C13478, METLIN ID=69580 ] 187164-19-8 Luliconazole - 352.963 1.576 53.12 C13478 (351.9557, 2001.99)(352.9567, 573.64) FindByMolecularFeature C14 H9 Cl2 N3 S2 1 L-Urobilin -1.569 L-Urobilin [ C33 H46 N4 O6, overall=70.30, db=70.30, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=63921 ] 34217-90-8 L-Urobilin -1.569 - 594.3411 1.569 70.3 C05793 (593.3338, 2513.93)(594.3377, 1082.52) FindByMolecularFeature C33 H46 N4 O6 1 Luteolin 5,3'-dimethyl ether -2.235 Luteolin 5,3'-dimethyl ether [ C17 H14 O6, overall=40.25, db=40.25, Lipid ID=LMPK12110967, METLIN ID=49395 ] Luteolin 5,3'-dimethyl ether -2.235 - 314.0768 2.235 40.25 (313.0677, 1194.09)(359.0757, 2305.08) FindByMolecularFeature C17 H14 O6 1 LMPK12110967 LY364947 LY364947 [ C17 H12 N4, overall=46.26, db=46.26, CAS ID=396129-53-6, METLIN ID=45543 ] 396129-53-6 LY364947 - 272.1052 1.248 46.26 (271.0975, 1421.62)(317.1038, 1910.39) FindByMolecularFeature C17 H12 N4 1 Lys Thr His Lys Thr His [ C16 H28 N6 O5, overall=61.21, db=61.21, METLIN ID=15952 ] Lys Thr His - 384.2131 2.912 61.21 (383.2059, 1946.59)(384.208, 693.92) FindByMolecularFeature C16 H28 N6 O5 1 Machaerol C Machaerol C [ C18 H20 O7, overall=54.35, db=54.35, Lipid ID=LMPK12080043, METLIN ID=48287 ] Machaerol C - 348.1203 1.342 54.35 (347.113, 2570.27)(348.115, 1189.98) FindByMolecularFeature C18 H20 O7 1 LMPK12080043 Madecassic Acid Madecassic Acid [ C30 H48 O6, overall=52.15, db=52.15, CAS ID=18449-41-7, METLIN ID=43874 ] 18449-41-7 Madecassic Acid - 564.3636 1.38 52.15 (563.3564, 1070.79)(564.3629, 933.71) FindByMolecularFeature C30 H48 O6 1 Mahuannin D Mahuannin D [ C30 H24 O9, overall=48.06, db=48.06, Lipid ID=LMPK12030014, KEGG ID=C10234, METLIN ID=47512 ] Mahuannin D - 528.1453 0.947 48.06 C10234 (527.1381, 2309.0)(528.1402, 1124.13) FindByMolecularFeature C30 H24 O9 1 LMPK12030014 Malvidin 3-caffeylrutinoside-5-glucoside Malvidin 3-caffeylrutinoside-5-glucoside [ C44 H51 O24, overall=60.89, db=60.89, Lipid ID=LMPK12010394, METLIN ID=47161 ] Malvidin 3-caffeylrutinoside-5-glucoside - 918.2804 6.562 60.89 (917.2732, 1490.97)(918.2765, 696.38)(963.2785, 1562.91)(964.2797, 608.76) FindByMolecularFeature C44 H51 O24 1 LMPK12010394 m-Aminophenol m-Aminophenol [ C6 H7 N O, overall=67.26, db=67.26, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ] 591-27-5 m-Aminophenol - 109.053 0.918 67.26 C05058 (108.0457, 9700.86)(109.0467, 1400.33) FindByMolecularFeature C6 H7 N O 1 m-Aminophenol -3.897 m-Aminophenol [ C6 H7 N O, overall=40.07, db=40.07, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ] 591-27-5 m-Aminophenol -3.897 - 109.0528 3.897 40.07 C05058 (108.0455, 3552.18)(109.043, 1072.99) FindByMolecularFeature C6 H7 N O 1 Maximaisoflavone H Maximaisoflavone H [ C17 H12 O5, overall=43.48, db=43.48, Lipid ID=LMPK12050136, METLIN ID=47650 ] Maximaisoflavone H - 148.0355 6.059 43.48 (295.0623, 2228.44)(147.0298, 1248.22) FindByMolecularFeature C17 H12 O5 1 LMPK12050136 Mayolene-18 Mayolene-18 [ C36 H64 O4, overall=58.53, db=58.53, Lipid ID=LMFA07010014, METLIN ID=46548 ] Mayolene-18 - 560.4791 1.082 58.53 (559.4718, 2375.86)(560.4763, 1125.82)(561.4868, 1504.35) FindByMolecularFeature C36 H64 O4 1 LMFA07010014 MeIQ MeIQ [ C12 H12 N4, overall=33.14, db=33.14, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ - 212.1045 1.198 33.14 C19254 (483.2233, 698.74)(211.097, 1791.36) FindByMolecularFeature C12 H12 N4 1 Melampodin A -1.45 Melampodin A [ C21 H24 O9, overall=44.90, db=44.90, CAS ID=35852-26-7, KEGG ID=C09500, METLIN ID=67753 ] 35852-26-7 Melampodin A -1.45 - 420.142 1.45 44.9 C09500 (455.1141, 749.63)(419.1337, 2764.38) FindByMolecularFeature C21 H24 O9 1 Melezitose -6.32 Melezitose [ C18 H32 O16, overall=47.62, db=47.62, CAS ID=597-12-6, KEGG ID=C08243, METLIN ID=43984 ] 597-12-6 Melezitose -6.32 - 504.169 6.32 47.62 C08243 (539.1393, 1181.93)(503.1607, 913.32)(549.1672, 1277.18) FindByMolecularFeature C18 H32 O16 1 Met Cys Asn Met Cys Asn [ C12 H22 N4 O5 S2, overall=52.30, db=52.30, METLIN ID=15764 ] Met Cys Asn - 412.1104 1.389 52.3 (411.1032, 1798.19)(412.103, 1077.14) FindByMolecularFeature C12 H22 N4 O5 S2 1 Met His Met -5.555 Met His Met [ C16 H27 N5 O4 S2, overall=52.95, db=52.95, METLIN ID=21688 ] Met His Met -5.555 - 463.1534 5.555 52.95 (462.1462, 3132.02)(463.1493, 683.66) FindByMolecularFeature C16 H27 N5 O4 S2 1 Met Ser Met Met Ser Met [ C13 H25 N3 O5 S2, overall=42.61, db=42.61, METLIN ID=16820 ] Met Ser Met - 367.1239 6.061 42.61 (733.2412, 1149.11)(366.1161, 797.15) FindByMolecularFeature C13 H25 N3 O5 S2 1 Metalaxyl-M -0.98 Metalaxyl-M [ C15 H21 N O4, overall=47.26, db=47.26, CAS ID=70630-17-0, KEGG ID=C18626, METLIN ID=72420 ] 70630-17-0 Metalaxyl-M -0.98 - 279.1467 0.98 47.26 C18626 (278.1393, 852.26)(338.1606, 3675.01) FindByMolecularFeature C15 H21 N O4 1 Metazachlor Metazachlor [ C14 H16 Cl N3 O, overall=27.71, db=27.71, CAS ID=67129-08-2, KEGG ID=C10948, METLIN ID=68713 ] 67129-08-2 Metazachlor - 277.0954 2.187 27.71 C10948 (312.0637, 587.44)(276.0883, 2012.21) FindByMolecularFeature C14 H16 Cl N3 O 1 Methazolamide Methazolamide [ C5 H8 N4 O3 S2, overall=59.73, db=59.73, CAS ID=554-57-4, KEGG ID=C07764, METLIN ID=43249 ] 554-57-4 Methazolamide - 236.0051 2.18 59.73 C07764 (234.9978, 1298.84)(235.992, 338.87)(236.995, 1167.28) FindByMolecularFeature C5 H8 N4 O3 S2 1 Methdilazine Methdilazine [ C18 H20 N2 S, overall=50.02, db=50.02, CAS ID=, KEGG ID=C07175, METLIN ID=43285 ] Methdilazine - 356.1529 1.188 50.02 C07175 (355.1456, 1812.69)(356.1566, 1081.21) FindByMolecularFeature C18 H20 N2 S 1 Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate [ C16 H20 N2 O3, overall=69.58, db=69.58, KEGG ID=C11495, METLIN ID=69070 ] Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate - 334.1518 2.421 69.58 C11495 (333.1446, 2601.03)(334.1485, 737.75) FindByMolecularFeature C16 H20 N2 O3 1 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96 methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate [ C22 H36 O6, overall=68.81, db=68.81, Lipid ID=LMFA01040054, METLIN ID=74479 ] methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96 - 442.2589 0.96 68.81 (441.2517, 3472.3)(442.2554, 798.96) FindByMolecularFeature C22 H36 O6 1 LMFA01040054 Methyl acetate -1.895 Methyl acetate [ C3 H6 O2, overall=47.62, db=47.62, CAS ID=79-20-9, KEGG ID=C17530, METLIN ID=71762 ] 79-20-9 Methyl acetate -1.895 - 74.0368 1.895 47.62 C17530 (147.0663, 1828.45)(73.0295, 2282.07) FindByMolecularFeature C3 H6 O2 1 Met-Ile-OH Met-Ile-OH [ C16 H22 N2 O6 S, overall=49.31, db=49.31, METLIN ID=65253 ] Met-Ile-OH - 370.1172 3.521 49.31 (369.1099, 2191.14)(370.115, 630.85) FindByMolecularFeature C16 H22 N2 O6 S 1 MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17 MG(0:0/20:3(8Z,11Z,14Z)/0:0) [ C23 H40 O4, overall=79.00, db=79.00, METLIN ID=62331, HMP ID=HMDB11547 ] MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17 - 426.2974 1.17 79 (425.2901, 3611.57)(426.295, 996.99) FindByMolecularFeature C23 H40 O4 1 HMDB11547 MG(16:0/0:0/0:0)[rac] MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=47.07, db=47.07, Lipid ID=LMGL01010001, METLIN ID=75555 ] MG(16:0/0:0/0:0)[rac] - 188.1412 1.122 47.07 (375.2748, 2767.25)(187.1343, 883.02) FindByMolecularFeature C19 H38 O4 1 LMGL01010001 MG(16:1(9Z)/0:0/0:0) MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=82.72, db=82.72, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) - 374.2665 1.478 82.72 (373.2592, 2425.35)(374.2629, 577.48) FindByMolecularFeature C19 H36 O4 1 HMDB11565 MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26, MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26, [ C27 H32 F6 O2, overall=62.21, db=62.21, Lipid ID=LMST03020077, METLIN ID=42017 ] MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26, - 548.2383 1.338 62.21 (547.231, 4429.21)(548.2341, 1280.59)(549.2255, 1340.09) FindByMolecularFeature C27 H32 F6 O2 1 LMST03020077 MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4 MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4 [ C20 H18 O3, overall=42.77, db=42.77, CAS ID=86941-58-4, KEGG ID=C19559, METLIN ID=73229 ] 86941-58-4 MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4 - 306.1247 1.099 42.77 C19559 (671.2641, 1134.21)(672.2626, 755.11)(673.2648, 770.79)(305.1171, 2738.39) FindByMolecularFeature C20 H18 O3 1 MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn [ C46 H76 O17, overall=48.74, db=48.74, Lipid ID=LMST01070008, METLIN ID=84159 ] MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn - 946.5198 2.35 48.74 (945.5126, 1356.88)(946.5062, 1343.54) FindByMolecularFeature C46 H76 O17 1 LMST01070008 Millettin Millettin [ C25 H22 O6, overall=70.66, db=70.66, Lipid ID=LMPK12160010, METLIN ID=53189 ] Millettin - 418.1399 1.078 70.66 (417.1327, 2338.54)(418.1369, 765.33) FindByMolecularFeature C25 H22 O6 1 LMPK12160010 Mirasan -1.356 Mirasan [ C13 H21 Cl N2, overall=35.50, db=35.50, CAS ID=2519-75-7, KEGG ID=C11716, METLIN ID=69173 ] 2519-75-7 Mirasan -1.356 - 240.1366 1.356 35.5 C11716 (239.1299, 1166.98)(299.1503, 3534.65)(300.1539, 997.54) FindByMolecularFeature C13 H21 Cl N2 1 Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl [ C25 H36 N O6, overall=30.66, db=30.66, CAS ID=697218-23-8, METLIN ID=1328 ] 697218-23-8 Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl - 447.262 1.831 30.66 (446.2567, 1857.43)(492.2577, 1457.63) FindByMolecularFeature C25 H36 N O6 1 MK826 MK826 [ C21 H23 N3 O7 S2, overall=43.52, db=43.52, KEGG ID=C12017, METLIN ID=69255 ] MK826 - 553.1156 1.22 43.52 C12017 (552.1083, 2151.68)(553.1116, 811.48) FindByMolecularFeature C21 H23 N3 O7 S2 1 Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a [ C22 H28 Cl2 O5, overall=58.38, db=58.38, CAS ID=134429-32-6, METLIN ID=1344 ] 134429-32-6 Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a - 442.1316 3.402 58.38 (441.1243, 1972.62)(442.1286, 579.72) FindByMolecularFeature C22 H28 Cl2 O5 1 Monomethyl sulfate -1.109 Monomethyl sulfate [ C H4 O4 S, overall=45.56, db=45.56, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ] 75-93-4 Monomethyl sulfate -1.109 - 111.983 1.109 45.56 C02704 (110.9752, 3271.26)(170.9977, 2323.87) FindByMolecularFeature C H4 O4 S 1 Mono-N-depropylprobenecid Mono-N-depropylprobenecid [ C10 H13 N O4 S, overall=55.40, db=55.40, CAS ID=10252-65-0, METLIN ID=2091 ] 10252-65-0 Mono-N-depropylprobenecid - 289.0624 2.1 55.4 (288.0551, 2816.85)(289.0598, 819.81) FindByMolecularFeature C10 H13 N O4 S 1 MRE-269 -1.315 MRE-269 [ C25 H29 N3 O3, overall=67.21, db=67.21, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 -1.315 - 419.2208 1.315 67.21 (454.1901, 1985.04)(455.194, 875.06)(456.188, 1821.32)(418.2136, 3184.04)(419.2201, 1111.2)(464.219, 1446.09) FindByMolecularFeature C25 H29 N3 O3 1 Mycophenolic Acid Mycophenolic Acid [ C17 H20 O6, overall=78.47, db=78.47, CAS ID=24280-93-1, METLIN ID=44122 ] 24280-93-1 Mycophenolic Acid - 380.1477 3.548 78.47 (379.1405, 4161.38)(380.1439, 1039.63) FindByMolecularFeature C17 H20 O6 1 N-(2,3-Dihydroxybenzoyl)-L-serine N-(2,3-Dihydroxybenzoyl)-L-serine [ C10 H11 N O6, overall=61.17, db=61.17, CAS ID=7724-78-9, KEGG ID=C04204, METLIN ID=66135 ] 7724-78-9 N-(2,3-Dihydroxybenzoyl)-L-serine - 241.0592 0.745 61.17 C04204 (240.0519, 3742.68)(241.054, 969.49) FindByMolecularFeature C10 H11 N O6 1 N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid [ C17 H11 N O5, overall=39.39, db=39.39, KEGG ID=C15466, METLIN ID=70930 ] N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid - 309.0672 1.248 39.39 C15466 (308.0599, 2699.26)(309.0616, 881.53) FindByMolecularFeature C17 H11 N O5 1 N(alpha)-gamma-L-Glutamylhistamine -3.49 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=38.49, db=38.49, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine -3.49 - 240.1207 3.49 38.49 C04138 (275.0891, 722.1)(239.1142, 1072.73)(285.1189, 1669.58) FindByMolecularFeature C10 H16 N4 O3 1 N,O-Didesmethylverapamil N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=60.56, db=60.56, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil - 426.2524 1.223 60.56 (425.2451, 5954.01)(426.2485, 1726.4)(427.2441, 2100.27) FindByMolecularFeature C25 H34 N2 O4 1 N2-(D-1-Carboxyethyl)-L-lysine -6.521 N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=77.64, db=77.64, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine -6.521 - 218.1269 6.521 77.64 C04020 (217.1196, 5162.99)(218.1219, 858.09) FindByMolecularFeature C9 H18 N2 O4 1 N2,N5-Dibenzoyl-L-ornithine -2.098 N2,N5-Dibenzoyl-L-ornithine [ C19 H20 N2 O4, overall=43.27, db=43.27, CAS ID=495-46-5, KEGG ID=C03712, METLIN ID=66028 ] 495-46-5 N2,N5-Dibenzoyl-L-ornithine -2.098 - 340.141 2.098 43.27 C03712 (375.1105, 2437.67)(339.1335, 1146.03) FindByMolecularFeature C19 H20 N2 O4 1 N-Acetylmannosamine N-Acetylmannosamine [ C8 H15 N O6, overall=47.50, db=47.50, CAS ID=3615-17-6, KEGG ID=C00645, METLIN ID=6024, HMP ID=HMDB01129 ] 3615-17-6 N-Acetylmannosamine - 221.0902 3.339 47.5 C00645 (220.0831, 996.5)(266.0883, 1192.6) FindByMolecularFeature C8 H15 N O6 1 HMDB01129 N-Acetylvanilalanine N-Acetylvanilalanine [ C12 H15 N O5, overall=47.62, db=47.62, METLIN ID=62449, HMP ID=HMDB11716 ] N-Acetylvanilalanine - 253.0948 2.381 47.62 (252.0862, 1013.72)(312.1089, 2374.6) FindByMolecularFeature C12 H15 N O5 1 HMDB11716 Naphthalic anhydride Naphthalic anhydride [ C12 H6 O3, overall=65.89, db=65.89, CAS ID=81-84-5, KEGG ID=C19125, METLIN ID=72867 ] 81-84-5 Naphthalic anhydride - 198.0328 1.402 65.89 C19125 (197.0255, 11260.3)(198.034, 1272.89) FindByMolecularFeature C12 H6 O3 1 N-Benzylformamide N-Benzylformamide [ C8 H9 N O, overall=63.91, db=63.91, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ] 6343-54-0 N-Benzylformamide - 135.0683 1.603 63.91 C15561 (134.061, 3197.57)(135.0634, 684.19) FindByMolecularFeature C8 H9 N O 1 N-D-Glucosylarylamine N-D-Glucosylarylamine [ C12 H17 N O5, overall=45.68, db=45.68, KEGG ID=C03142, METLIN ID=65913 ] N-D-Glucosylarylamine - 255.1103 1.107 45.68 C03142 (569.2345, 1583.69)(254.103, 943.88) FindByMolecularFeature C12 H17 N O5 1 N-Didesethylquinagolide sulfate N-Didesethylquinagolide sulfate [ C16 H25 N3 O6 S2, overall=68.53, db=68.53, CAS ID=, METLIN ID=2215 ] N-Didesethylquinagolide sulfate - 419.1196 6.059 68.53 (418.1123, 3887.42)(419.1157, 999.62)(420.1097, 1683.1) FindByMolecularFeature C16 H25 N3 O6 S2 1 N-D-Ribosylpurine -2.468 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=47.56, db=47.56, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -2.468 - 252.0861 2.468 47.56 C15586 (251.0787, 3207.81)(297.0848, 649.0) FindByMolecularFeature C10 H12 N4 O4 1 N-D-Ribosylpurine -3.302 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=46.06, db=46.06, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine -3.302 - 252.0858 3.302 46.06 C15586 (287.0536, 1773.59)(251.0792, 1922.61) FindByMolecularFeature C10 H12 N4 O4 1 Nefazodone Nefazodone [ C25 H32 Cl N5 O2, overall=52.16, db=52.16, CAS ID=83366-66-9, KEGG ID=C07256, METLIN ID=1470 ] 83366-66-9 Nefazodone - 469.2246 1.118 52.16 C07256 (983.4491, 1288.98)(984.4518, 610.0)(468.2155, 1281.14) FindByMolecularFeature C25 H32 Cl N5 O2 1 Neosaxitoxin Neosaxitoxin [ C10 H17 N7 O5, overall=24.60, db=24.60, CAS ID=64296-20-4, KEGG ID=C17208, METLIN ID=71608 ] 64296-20-4 Neosaxitoxin - 315.1322 2.62 24.6 C17208 (350.1013, 569.01)(314.1249, 1920.75) FindByMolecularFeature C10 H17 N7 O5 1 Nimustine -5.713 Nimustine [ C9 H13 Cl N6 O2, overall=47.60, db=47.60, CAS ID=42471-28-3, METLIN ID=44117 ] 42471-28-3 Nimustine -5.713 - 136.0398 5.713 47.6 (271.0715, 2320.1)(135.0342, 770.57) FindByMolecularFeature C9 H13 Cl N6 O2 1 Niridazole Niridazole [ C6 H6 N4 O3 S, overall=62.01, db=62.01, CAS ID=61-57-4, KEGG ID=C19268, METLIN ID=72986 ] 61-57-4 Niridazole - 214.0143 1.188 62.01 C19268 (213.007, 10502.46)(214.011, 1085.05) FindByMolecularFeature C6 H6 N4 O3 S 1 Nitrilotriacetic acid Nitrilotriacetic acid [ C6 H9 N O6, overall=48.32, db=48.32, CAS ID=139-13-9, KEGG ID=C14695, METLIN ID=70268 ] 139-13-9 Nitrilotriacetic acid - 191.0447 1.703 48.32 C14695 (190.0374, 2483.95)(191.0395, 822.61) FindByMolecularFeature C6 H9 N O6 1 Nitrotyrosine Nitrotyrosine [ C9 H10 N2 O5, overall=53.18, db=53.18, CAS ID=621-44-3, METLIN ID=6383, HMP ID=HMDB01904 ] 621-44-3 Nitrotyrosine - 106.0238 2.289 53.18 (271.0598, 2685.46)(272.0619, 662.86)(273.0614, 984.57)(105.0177, 815.87) FindByMolecularFeature C9 H10 N2 O5 1 HMDB01904 Nitrotyrosine -2.313 Nitrotyrosine [ C9 H10 N2 O5, overall=49.25, db=49.25, CAS ID=621-44-3, METLIN ID=6383, HMP ID=HMDB01904 ] 621-44-3 Nitrotyrosine -2.313 - 272.0672 2.313 49.25 (271.06, 2967.0)(272.0608, 803.57)(273.0633, 1630.76) FindByMolecularFeature C9 H10 N2 O5 1 HMDB01904 Nitrovin -3.603 Nitrovin [ C14 H12 N6 O6, overall=76.94, db=76.94, CAS ID=804-36-4, KEGG ID=C19487, METLIN ID=73181 ] 804-36-4 Nitrovin -3.603 - 360.0816 3.603 76.94 C19487 (359.0743, 3232.58)(360.0765, 770.35) FindByMolecularFeature C14 H12 N6 O6 1 N-Methylanthranilic Acid -0.859 N-Methylanthranilic Acid [ C8 H9 N O2, overall=79.00, db=79.00, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid -0.859 - 151.0631 0.859 79 C03005 (150.0559, 6903.94)(151.0576, 889.83) FindByMolecularFeature C8 H9 N O2 1 N-Methylanthranilic Acid -2.37 N-Methylanthranilic Acid [ C8 H9 N O2, overall=47.48, db=47.48, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid -2.37 - 151.0633 2.37 47.48 C03005 (150.0559, 3508.16)(196.062, 1459.67) FindByMolecularFeature C8 H9 N O2 1 N-Monodesmethyldiltiazem N-Monodesmethyldiltiazem [ C21 H24 N2 O4 S, overall=50.30, db=50.30, CAS ID=86408-45-9, METLIN ID=2269 ] 86408-45-9 N-Monodesmethyldiltiazem - 400.144 2.132 50.3 (399.1367, 2299.82)(400.1395, 682.66)(401.1332, 1027.55) FindByMolecularFeature C21 H24 N2 O4 S 1 N-Nitrosoguvacine N-Nitrosoguvacine [ C6 H8 N2 O3, overall=72.41, db=72.41, CAS ID=55557-01-2, KEGG ID=C19481, METLIN ID=73175 ] 55557-01-2 N-Nitrosoguvacine - 156.0535 1.774 72.41 C19481 (155.0462, 4445.02)(156.0496, 675.97) FindByMolecularFeature C6 H8 N2 O3 1 N-Nitrosoguvacine -2.218 N-Nitrosoguvacine [ C6 H8 N2 O3, overall=37.76, db=37.76, CAS ID=55557-01-2, KEGG ID=C19481, METLIN ID=73175 ] 55557-01-2 N-Nitrosoguvacine -2.218 - 156.0548 2.218 37.76 C19481 (357.1076, 825.3)(155.0476, 1658.22) FindByMolecularFeature C6 H8 N2 O3 1 Nocardicin B Nocardicin B [ C23 H24 N4 O9, overall=42.92, db=42.92, CAS ID=60134-71-6, KEGG ID=C17350, METLIN ID=71624 ] 60134-71-6 Nocardicin B - 546.1578 5.419 42.92 C17350 (545.1505, 1983.24)(546.1499, 812.0) FindByMolecularFeature C23 H24 N4 O9 1 Norepinephrine sulfate Norepinephrine sulfate [ C8 H11 N O6 S, overall=54.63, db=54.63, CAS ID=77469-51-3, METLIN ID=58089, HMP ID=HMDB02062 ] 77469-51-3 Norepinephrine sulfate - 249.0307 2.014 54.63 (248.0234, 4916.35)(249.0245, 1668.84) FindByMolecularFeature C8 H11 N O6 S 1 HMDB02062 n-Propyl gallate n-Propyl gallate [ C10 H12 O5, overall=39.94, db=39.94, CAS ID=121-79-9, KEGG ID=C11155, METLIN ID=68880 ] 121-79-9 n-Propyl gallate - 258.0742 2.284 39.94 C11155 (257.0669, 2680.18)(258.0648, 1281.31) FindByMolecularFeature C10 H12 O5 1 NS-102 NS-102 [ C12 H11 N3 O4, overall=52.56, db=52.56, CAS ID=136623-01-3, KEGG ID=C13731, METLIN ID=69665 ] 136623-01-3 NS-102 - 307.0825 2.242 52.56 C13731 (306.0752, 3199.53)(307.0747, 795.18)(308.0723, 1525.62) FindByMolecularFeature C12 H11 N3 O4 1 Olanzapine -3.569 Olanzapine [ C17 H20 N4 S, overall=73.30, db=73.30, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine -3.569 - 358.1461 3.569 73.3 C07322 (357.1389, 4642.51)(358.1424, 763.71) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012 Onnamide A Onnamide A [ C39 H63 N5 O12, overall=53.63, db=53.63, CAS ID=115204-07-4, KEGG ID=C15762, METLIN ID=71093 ] 115204-07-4 Onnamide A - 793.4515 2.528 53.63 C15762 (792.4442, 2291.25)(793.4443, 1033.2) FindByMolecularFeature C39 H63 N5 O12 1 Ophiopogonin B Ophiopogonin B [ C39 H62 O12, overall=59.61, db=59.61, CAS ID=38971-41-4, KEGG ID=C17038, METLIN ID=71516 ] 38971-41-4 Ophiopogonin B - 768.4303 0.924 59.61 C17038 (767.423, 1697.44)(768.4263, 1138.7) FindByMolecularFeature C39 H62 O12 1 Orthoform Orthoform [ C8 H9 N O3, overall=31.92, db=31.92, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform - 167.0589 1.242 31.92 C14171 (202.0284, 577.11)(166.0516, 5204.57)(167.0617, 1420.82) FindByMolecularFeature C8 H9 N O3 1 Ouabain -1.9 Ouabain [ C29 H44 O12, overall=73.00, db=73.00, Lipid ID=LMST01120022, KEGG ID=C01443, METLIN ID=57791 ] Ouabain -1.9 - 584.2831 1.9 73 C01443 (583.2759, 1988.35)(584.2781, 687.94) FindByMolecularFeature C29 H44 O12 1 LMST01120022 Oxaloglutarate Oxaloglutarate [ C7 H8 O7, overall=47.26, db=47.26, CAS ID=, KEGG ID=C05533, METLIN ID=3339 ] Oxaloglutarate - 204.0267 2.588 47.26 C05533 (467.065, 1002.89)(203.02, 1094.33) FindByMolecularFeature C7 H8 O7 1 Oxidized dinoflagellate luciferin Oxidized dinoflagellate luciferin [ C33 H38 N4 O7, overall=70.58, db=70.58, KEGG ID=C19705, METLIN ID=73309 ] Oxidized dinoflagellate luciferin - 648.2785 3.191 70.58 C19705 (647.2712, 1497.14)(648.2746, 597.92) FindByMolecularFeature C33 H38 N4 O7 1 Oxidized Photinus luciferin Oxidized Photinus luciferin [ C10 H6 N2 O2 S2, overall=48.71, db=48.71, KEGG ID=C03797, METLIN ID=66048 ] Oxidized Photinus luciferin - 249.9867 1.167 48.71 C03797 (248.9794, 2497.61)(249.9858, 997.7) FindByMolecularFeature C10 H6 N2 O2 S2 1 Oxmetidine Oxmetidine [ C19 H21 N5 O3 S, overall=62.56, db=62.56, CAS ID=72830-39-8, KEGG ID=C11803, METLIN ID=69232 ] 72830-39-8 Oxmetidine - 459.1556 1.513 62.56 C11803 (458.1483, 4855.96)(459.1529, 1282.78) FindByMolecularFeature C19 H21 N5 O3 S 1 p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid [ C13 H17 N O6 S, overall=40.20, db=40.20, CAS ID=28242-04-8, METLIN ID=2090 ] 28242-04-8 p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid - 315.0809 2.089 40.2 (314.0736, 1926.1)(315.0732, 1077.21) FindByMolecularFeature C13 H17 N O6 S 1 P1,P2-Bis(5'-adenosyl) triphosphate P1,P2-Bis(5'-adenosyl) triphosphate [ C20 H27 N10 O16 P3, overall=61.18, db=61.18, KEGG ID=C04307, METLIN ID=66159 ] P1,P2-Bis(5'-adenosyl) triphosphate - 756.0814 1.165 61.18 C04307 (755.0742, 2505.96)(756.0758, 1067.9) FindByMolecularFeature C20 H27 N10 O16 P3 1 PA(19:3(10Z,13Z,16Z)/0:0) PA(19:3(10Z,13Z,16Z)/0:0) [ C22 H39 O7 P, overall=44.15, db=44.15, Lipid ID=LMGP10050004, METLIN ID=40942 ] PA(19:3(10Z,13Z,16Z)/0:0) - 446.2432 5.683 44.15 (951.4967, 1182.42)(445.2373, 2334.09) FindByMolecularFeature C22 H39 O7 P 1 LMGP10050004 Paeonilactone A Paeonilactone A [ C10 H14 O4, overall=45.05, db=45.05, KEGG ID=C17454, METLIN ID=71700 ] Paeonilactone A - 198.0884 1.097 45.05 C17454 (441.1749, 939.02)(197.0812, 4113.74) FindByMolecularFeature C10 H14 O4 1 Paeonilactone A -1.278 Paeonilactone A [ C10 H14 O4, overall=47.61, db=47.61, KEGG ID=C17454, METLIN ID=71700 ] Paeonilactone A -1.278 - 198.0895 1.278 47.61 C17454 (197.0819, 4256.33)(243.0887, 1267.03) FindByMolecularFeature C10 H14 O4 1 Paeonilactone C Paeonilactone C [ C17 H18 O6, overall=79.77, db=79.77, KEGG ID=C17456, METLIN ID=71702 ] Paeonilactone C - 318.11 1.668 79.77 C17456 (317.1027, 3390.71)(318.1056, 780.62) FindByMolecularFeature C17 H18 O6 1 Palisadin B Palisadin B [ C14 H22 Br2 O2, overall=52.08, db=52.08, METLIN ID=65389 ] Palisadin B - 440.0208 1.208 52.08 (439.0135, 3464.13)(440.0185, 1251.31) FindByMolecularFeature C14 H22 Br2 O2 1 Pantothenic Acid -2.475 Pantothenic Acid [ C9 H17 N O5, overall=86.54, db=86.54, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 Pantothenic Acid -2.475 - 219.1109 2.475 86.54 C00864 (218.1036, 11026.82)(219.1069, 1259.48) FindByMolecularFeature C9 H17 N O5 1 p-Cresol sulfate -1.167 p-Cresol sulfate [ C7 H8 O3 S, overall=57.09, db=57.09, CAS ID=3233-58-7, KEGG ID=C06677, METLIN ID=62391, HMP ID=HMDB11635 ] 3233-58-7 p-Cresol sulfate -1.167 - 218.0247 1.167 57.09 C06677 (217.0174, 2450.76)(218.0194, 693.01) FindByMolecularFeature C7 H8 O3 S 1 HMDB11635 PD 98059 PD 98059 [ C16 H13 N O3, overall=46.08, db=46.08, CAS ID=167869-21-8, METLIN ID=64632 ] 167869-21-8 PD 98059 - 267.0878 1.583 46.08 (266.0829, 1729.52)(326.0994, 1666.72) FindByMolecularFeature C16 H13 N O3 1 Perfoliatumin B Perfoliatumin B [ C29 H26 O13, overall=70.93, db=70.93, Lipid ID=LMPK12110528, METLIN ID=48959 ] Perfoliatumin B - 582.1383 5.482 70.93 (581.131, 2454.59)(582.1362, 750.44) FindByMolecularFeature C29 H26 O13 1 LMPK12110528 Perfoliatumin B -5.613 Perfoliatumin B [ C29 H26 O13, overall=71.74, db=71.74, Lipid ID=LMPK12110528, METLIN ID=48959 ] Perfoliatumin B -5.613 - 582.1376 5.613 71.74 (581.1304, 3080.37)(582.1361, 872.83) FindByMolecularFeature C29 H26 O13 1 LMPK12110528 Perlolyrine Perlolyrine [ C16 H12 N2 O2, overall=66.02, db=66.02, CAS ID=29700-20-7, KEGG ID=C09231, METLIN ID=67538 ] 29700-20-7 Perlolyrine - 324.1088 4.484 66.02 C09231 (323.1015, 3231.91)(324.1079, 769.49) FindByMolecularFeature C16 H12 N2 O2 1 PF-622 PF-622 [ C21 H22 N4 O, overall=84.06, db=84.06, CAS ID=898235-65-9, METLIN ID=64709 ] 898235-65-9 PF-622 - 346.1797 2.664 84.06 (345.1724, 3023.0)(346.1753, 649.42) FindByMolecularFeature C21 H22 N4 O 1 PG(14:0/0:0) PG(14:0/0:0) [ C20 H41 O9 P, overall=64.90, db=64.90, Lipid ID=LMGP04050012, METLIN ID=80000 ] PG(14:0/0:0) - 502.2538 2.552 64.9 (501.2465, 9227.1)(502.2503, 3387.35) FindByMolecularFeature C20 H41 O9 P 1 LMGP04050012 PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C42 H73 O9 P, overall=60.82, db=60.82, Lipid ID=LMGP04030022, METLIN ID=79926 ] PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z)) - 798.5046 1.18 60.82 (797.4973, 3480.19)(798.4997, 2120.7) FindByMolecularFeature C42 H73 O9 P 1 LMGP04030022 PGE1-EA PGE1-EA [ C22 H39 N O5, overall=34.92, db=34.92, Lipid ID=LMFA03010209, METLIN ID=74974 ] PGE1-EA - 397.2862 1.108 34.92 (396.2779, 2954.92)(456.3025, 1081.22) FindByMolecularFeature C22 H39 N O5 1 LMFA03010209 Phe Ile Phe Ile [ C15 H22 N2 O3, overall=30.89, db=30.89, METLIN ID=23716 ] Phe Ile - 278.1632 2.948 30.89 (277.1559, 2401.72)(278.1483, 870.59) FindByMolecularFeature C15 H22 N2 O3 1 Phenisopham Phenisopham [ C19 H22 N2 O4, overall=61.80, db=61.80, CAS ID=57375-63-0, KEGG ID=C19061, METLIN ID=72809 ] 57375-63-0 Phenisopham - 402.1801 1.334 61.8 C19061 (401.1729, 7438.37)(402.1761, 2169.91)(403.172, 3313.42) FindByMolecularFeature C19 H22 N2 O4 1 Phenyl acetate -0.788 Phenyl acetate [ C8 H8 O2, overall=47.59, db=47.59, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate -0.788 - 136.0524 0.788 47.59 C00548 (135.045, 2174.41)(181.0507, 2436.45) FindByMolecularFeature C8 H8 O2 1 Phenyl acetate -1.201 Phenyl acetate [ C8 H8 O2, overall=47.60, db=47.60, CAS ID=122-79-2, KEGG ID=C00548, METLIN ID=65519 ] 122-79-2 Phenyl acetate -1.201 - 136.0525 1.201 47.6 C00548 (271.0954, 701.14)(135.0452, 1799.35)(195.0669, 1492.82) FindByMolecularFeature C8 H8 O2 1 Phenylbutazone glucuronide Phenylbutazone glucuronide [ C25 H28 N2 O8, overall=62.36, db=62.36, CAS ID=82219-22-5, METLIN ID=1843 ] 82219-22-5 Phenylbutazone glucuronide - 530.192 1.111 62.36 (529.1847, 1736.47)(530.1866, 932.16)(531.1886, 1865.08)(532.1856, 592.32)(533.1796, 831.54) FindByMolecularFeature C25 H28 N2 O8 1 Phorate -2.176 Phorate [ C7 H17 O2 P S3, overall=54.70, db=54.70, CAS ID=298-02-2, KEGG ID=C18690, METLIN ID=44563 ] 298-02-2 Phorate -2.176 - 306.0188 2.176 54.7 C18690 (305.0115, 3025.72)(306.0119, 948.54) FindByMolecularFeature C7 H17 O2 P S3 1 p-Hydroxyfelbamate p-Hydroxyfelbamate [ C11 H14 N2 O5, overall=67.58, db=67.58, CAS ID=109482-28-2, KEGG ID=C16584, METLIN ID=2656 ] 109482-28-2 p-Hydroxyfelbamate - 254.0901 1.416 67.58 C16584 (253.0828, 3274.68)(254.0862, 791.1) FindByMolecularFeature C11 H14 N2 O5 1 p-Hydroxyfelbamate -1.768 p-Hydroxyfelbamate [ C11 H14 N2 O5, overall=46.96, db=46.96, CAS ID=109482-28-2, KEGG ID=C16584, METLIN ID=2656 ] 109482-28-2 p-Hydroxyfelbamate -1.768 - 254.0908 1.768 46.96 C16584 (289.0625, 789.15)(253.0834, 8632.23) FindByMolecularFeature C11 H14 N2 O5 1 p-Hydroxyphenylacetothiohydroximate -1.517 p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=72.41, db=72.41, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate -1.517 - 183.0351 1.517 72.41 C17239 (182.0278, 7142.87)(183.0276, 1380.0)(184.0247, 543.97) FindByMolecularFeature C8 H9 N O2 S 1 p-Hydroxyphenylacetothiohydroximate -4.064 p-Hydroxyphenylacetothiohydroximate [ C8 H9 N O2 S, overall=41.67, db=41.67, CAS ID=, KEGG ID=C17239, METLIN ID=64526 ] p-Hydroxyphenylacetothiohydroximate -4.064 - 183.0346 4.064 41.67 C17239 (182.0273, 3461.92)(183.0271, 980.34) FindByMolecularFeature C8 H9 N O2 S 1 phytanoyl-Coenzyme A phytanoyl-Coenzyme A [ C41 H74 N7 O17 P3 S, overall=49.17, db=49.17, KEGG ID=C02060, METLIN ID=45339 ] phytanoyl-Coenzyme A - 1061.4032 1.069 49.17 C02060 (1060.3959, 1193.36)(1061.3999, 818.67) FindByMolecularFeature C41 H74 N7 O17 P3 S 1 Phytuberin -2.395 Phytuberin [ C17 H26 O4, overall=69.28, db=69.28, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin -2.395 - 294.1844 2.395 69.28 C09709 (293.1771, 2805.49)(294.18, 808.02)(295.1818, 532.64) FindByMolecularFeature C17 H26 O4 1 PI(13:0/21:0) -1.525 PI(13:0/21:0) [ C43 H83 O13 P, overall=64.03, db=64.03, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) -1.525 - 838.5553 1.525 64.03 (837.548, 2351.0)(838.5523, 1019.04) FindByMolecularFeature C43 H83 O13 P 1 LMGP06010904 PI(19:0/0:0) PI(19:0/0:0) [ C28 H55 O12 P, overall=61.23, db=61.23, Lipid ID=LMGP06050027, METLIN ID=81192 ] PI(19:0/0:0) - 660.3482 0.985 61.23 (659.3409, 2219.31)(660.3448, 1131.24) FindByMolecularFeature C28 H55 O12 P 1 LMGP06050027 PI(20:0/0:0) PI(20:0/0:0) [ C29 H57 O12 P, overall=62.36, db=62.36, Lipid ID=LMGP06050011, METLIN ID=81176 ] PI(20:0/0:0) - 674.3639 0.978 62.36 (673.3566, 2015.22)(674.3582, 893.08) FindByMolecularFeature C29 H57 O12 P 1 LMGP06050011 PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C29 H47 O12 P, overall=67.92, db=67.92, Lipid ID=LMGP06050026, METLIN ID=81191 ] PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) - 678.3035 2.415 67.92 (677.2962, 1701.11)(678.2982, 836.89)(679.3, 947.93) FindByMolecularFeature C29 H47 O12 P 1 LMGP06050026 PI-103 PI-103 [ C19 H16 N4 O3, overall=63.78, db=63.78, CAS ID=371935-74-9, METLIN ID=64668 ] 371935-74-9 PI-103 - 348.1244 1.01 63.78 (347.1171, 5893.45)(348.1208, 1667.33) FindByMolecularFeature C19 H16 N4 O3 1 Picrasin C Picrasin C [ C23 H34 O7, overall=79.74, db=79.74, CAS ID=33804-89-6, KEGG ID=C08776, METLIN ID=67194 ] 33804-89-6 Picrasin C - 422.2298 1.897 79.74 C08776 (421.2225, 2226.25)(422.2259, 610.36) FindByMolecularFeature C23 H34 O7 1 PIP(18:0/16:0) PIP(18:0/16:0) [ C43 H84 O16 P2, overall=40.66, db=40.66, KEGG ID=C00626, METLIN ID=61328, HMP ID=HMDB09946 ] PIP(18:0/16:0) - 918.518 1.469 40.66 C00626 (917.5108, 1344.21)(918.5145, 850.51) FindByMolecularFeature C43 H84 O16 P2 1 HMDB09946 PIP(20:2(11Z,14Z)/16:0) PIP(20:2(11Z,14Z)/16:0) [ C45 H84 O16 P2, overall=60.93, db=60.93, KEGG ID=C00626, METLIN ID=61384, HMP ID=HMDB10003 ] PIP(20:2(11Z,14Z)/16:0) - 1002.551 1.083 60.93 C00626 (1001.5437, 4027.5)(1002.5466, 2385.27)(1003.5468, 1214.67) FindByMolecularFeature C45 H84 O16 P2 1 HMDB10003 Piplartine Piplartine [ C17 H19 N O5, overall=55.02, db=55.02, CAS ID=20069-09-4, KEGG ID=C10166, METLIN ID=68169 ] 20069-09-4 Piplartine - 317.126 1.329 55.02 C10166 (316.1188, 2560.14)(317.1201, 999.9) FindByMolecularFeature C17 H19 N O5 1 p-Nitrophenyl-O-ethyl ethylphosphonate p-Nitrophenyl-O-ethyl ethylphosphonate [ C10 H14 N O5 P, overall=42.67, db=42.67, CAS ID=546-71-4, KEGG ID=C13048, METLIN ID=69527 ] 546-71-4 p-Nitrophenyl-O-ethyl ethylphosphonate - 259.064 3.326 42.67 C13048 (258.0567, 3121.33)(259.0592, 711.01) FindByMolecularFeature C10 H14 N O5 P 1 Podecdysone B Podecdysone B [ C27 H42 O6, overall=60.95, db=60.95, CAS ID=22612-27-7, KEGG ID=C08832, METLIN ID=67216 ] 22612-27-7 Podecdysone B - 448.2812 1.361 60.95 C08832 (447.2733, 1214.09)(448.2738, 856.02)(507.2974, 1280.43)(508.2996, 609.12) FindByMolecularFeature C27 H42 O6 1 p-Phenetidine p-Phenetidine [ C8 H11 N O, overall=53.65, db=53.65, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine - 137.0834 2.116 53.65 (333.1763, 545.32)(319.1655, 4534.87)(320.1669, 1494.85)(136.0762, 1238.41) FindByMolecularFeature C8 H11 N O 1 p-Phenetidine -3.074 p-Phenetidine [ C8 H11 N O, overall=46.79, db=46.79, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -3.074 - 137.0838 3.074 46.79 (136.0766, 1250.89)(182.0819, 1578.06) FindByMolecularFeature C8 H11 N O 1 p-Phenetidine -3.722 p-Phenetidine [ C8 H11 N O, overall=56.99, db=56.99, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine -3.722 - 137.0835 3.722 56.99 (136.0762, 1833.22)(137.079, 565.26) FindByMolecularFeature C8 H11 N O 1 Prekinamycin Prekinamycin [ C18 H10 N2 O4, overall=77.08, db=77.08, CAS ID=120796-24-9, KEGG ID=C12393, METLIN ID=63771 ] 120796-24-9 Prekinamycin - 318.0626 1.794 77.08 C12393 (317.0553, 3726.6)(318.0591, 860.43) FindByMolecularFeature C18 H10 N2 O4 1 Pro His Pro Pro His Pro [ C16 H23 N5 O4, overall=61.86, db=61.86, METLIN ID=20471 ] Pro His Pro - 349.1733 1.675 61.86 (348.166, 4455.76)(349.1675, 1223.78) FindByMolecularFeature C16 H23 N5 O4 1 Pro Trp Gly -2.132 Pro Trp Gly [ C18 H22 N4 O4, overall=59.04, db=59.04, METLIN ID=22828 ] Pro Trp Gly -2.132 - 358.1656 2.132 59.04 (357.1583, 2349.76)(358.1564, 778.66) FindByMolecularFeature C18 H22 N4 O4 1 Pro Trp Met -1.372 Pro Trp Met [ C21 H28 N4 O4 S, overall=47.13, db=47.13, METLIN ID=23628 ] Pro Trp Met -1.372 - 186.0819 1.372 47.13 (431.1754, 1185.1)(185.0753, 1043.83) FindByMolecularFeature C21 H28 N4 O4 S 1 Propafenone glucuronide Propafenone glucuronide [ C27 H35 N O9, overall=43.27, db=43.27, CAS ID=91411-76-6, METLIN ID=2152 ] 91411-76-6 Propafenone glucuronide - 517.2343 2.21 43.27 (516.2271, 1779.23)(517.2326, 719.42) FindByMolecularFeature C27 H35 N O9 1 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) [ C5 H6 F6 O2, overall=39.80, db=39.80, CAS ID=58109-33-4, METLIN ID=2425 ] 58109-33-4 Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) - 242.0393 5.692 39.8 (483.0696, 2271.67)(241.0338, 879.75) FindByMolecularFeature C5 H6 F6 O2 1 Propanil -2.264 Propanil [ C9 H9 Cl2 N O, overall=47.48, db=47.48, CAS ID=709-98-8, KEGG ID=C14229, METLIN ID=44580 ] 709-98-8 Propanil -2.264 - 231.023 2.264 47.48 C14229 (230.0171, 1292.94)(276.0198, 1443.4) FindByMolecularFeature C9 H9 Cl2 N O 1 Prosolanapyrone III Prosolanapyrone III [ C18 H22 O4, overall=19.06, db=19.06, KEGG ID=C19934, METLIN ID=73438 ] Prosolanapyrone III - 302.1487 1.206 19.06 C19934 (301.141, 2040.01)(361.1641, 858.71) FindByMolecularFeature C18 H22 O4 1 protoporphyrin IX -0.924 protoporphyrin IX [ C34 H36 N4 O4, overall=57.75, db=57.75, CAS ID=553-12-8, KEGG ID=C02191, METLIN ID=4158, HMP ID=HMDB00241 ] 553-12-8 protoporphyrin IX -0.924 - 564.2755 0.924 57.75 C02191 (563.2682, 1711.24)(564.2696, 1021.96)(565.279, 619.14) FindByMolecularFeature C34 H36 N4 O4 1 HMDB00241 PS(18:1(9Z)/0:0)[U] PS(18:1(9Z)/0:0)[U] [ C24 H46 N O9 P, overall=49.31, db=49.31, Lipid ID=LMGP03050004, METLIN ID=40832 ] PS(18:1(9Z)/0:0)[U] - 569.301 1.278 49.31 (568.2938, 2997.16)(569.2961, 960.54) FindByMolecularFeature C24 H46 N O9 P 1 LMGP03050004 PtdIns-(4,5)-P2-fluorescein PtdIns-(4,5)-P2-fluorescein [ C46 H60 N O25 P3, overall=40.04, db=40.04, METLIN ID=45257 ] PtdIns-(4,5)-P2-fluorescein - 1165.2682 1.005 40.04 (1164.261, 1838.47)(1165.2609, 1824.91)(1166.2603, 1422.14) FindByMolecularFeature C46 H60 N O25 P3 1 Pterine Pterine [ C6 H5 N5 O, overall=45.19, db=45.19, CAS ID=2236-60-4, KEGG ID=C00715, METLIN ID=5766, HMP ID=HMDB00802 ] 2236-60-4 Pterine - 163.0512 2.701 45.19 C00715 (162.0428, 1408.9)(361.0737, 1216.21) FindByMolecularFeature C6 H5 N5 O 1 HMDB00802 Ptilosaponoside B Ptilosaponoside B [ C27 H44 O11 S, overall=58.99, db=58.99, Lipid ID=LMST05050002, METLIN ID=84922 ] Ptilosaponoside B - 636.281 2.91 58.99 (635.2738, 1266.68)(636.2781, 794.42) FindByMolecularFeature C27 H44 O11 S 1 LMST05050002 Ptilosteroid C -1.047 Ptilosteroid C [ C21 H34 O7 S, overall=68.14, db=68.14, Lipid ID=LMST02030214, METLIN ID=84304 ] Ptilosteroid C -1.047 - 430.2018 1.047 68.14 (429.1946, 3241.59)(430.1998, 833.46) FindByMolecularFeature C21 H34 O7 S 1 LMST02030214 Pubescenol Pubescenol [ C32 H40 O10, overall=41.71, db=41.71, METLIN ID=53677 ] Pubescenol - 584.2624 1.103 41.71 (583.2551, 1473.5)(584.2521, 1023.46) FindByMolecularFeature C32 H40 O10 1 Pymetrozine Pymetrozine [ C10 H11 N5 O, overall=20.92, db=20.92, CAS ID=123312-89-0, KEGG ID=C18590, METLIN ID=72391 ] 123312-89-0 Pymetrozine - 217.0992 1.502 20.92 C18590 (433.1908, 867.97)(216.092, 2514.48) FindByMolecularFeature C10 H11 N5 O 1 Pyrimethamine-3-N-Oxide Pyrimethamine-3-N-Oxide [ C12 H13 Cl N4 O, overall=73.91, db=73.91, CAS ID=91284-15-0, METLIN ID=2205 ] 91284-15-0 Pyrimethamine-3-N-Oxide - 310.0825 2.093 73.91 (309.0752, 3480.1)(310.0787, 922.73)(311.0714, 946.7) FindByMolecularFeature C12 H13 Cl N4 O 1 Quercetagetin 5,6,7,3',4'-pentamethyl ether Quercetagetin 5,6,7,3',4'-pentamethyl ether [ C20 H20 O8, overall=71.14, db=71.14, Lipid ID=LMPK12113019, METLIN ID=51431 ] Quercetagetin 5,6,7,3',4'-pentamethyl ether - 388.1149 1.519 71.14 (387.1076, 3259.25)(388.1111, 974.24) FindByMolecularFeature C20 H20 O8 1 LMPK12113019 Quercetin 3-(2''-galloylrhamnoside) Quercetin 3-(2''-galloylrhamnoside) [ C28 H24 O15, overall=20.46, db=20.46, Lipid ID=LMPK12112215, METLIN ID=50631 ] Quercetin 3-(2''-galloylrhamnoside) - 330.0693 2.769 20.46 (659.1303, 1581.88)(329.064, 945.1) FindByMolecularFeature C28 H24 O15 1 LMPK12112215 Quinagolide glucuronide Quinagolide glucuronide [ C26 H41 N3 O9 S, overall=38.60, db=38.60, CAS ID=, METLIN ID=2212 ] Quinagolide glucuronide - 571.2597 3.042 38.6 (570.2524, 1868.02)(571.2579, 746.8) FindByMolecularFeature C26 H41 N3 O9 S 1 Quinidine-10,11-dihydrodiol Quinidine-10,11-dihydrodiol [ C20 H26 N2 O4, overall=49.94, db=49.94, CAS ID=80227-26-5, METLIN ID=2226 ] 80227-26-5 Quinidine-10,11-dihydrodiol - 418.2075 1.26 49.94 (417.2002, 2009.01)(418.2107, 1086.14) FindByMolecularFeature C20 H26 N2 O4 1 Quinol glucuronide Quinol glucuronide [ C12 H14 O8, overall=71.35, db=71.35, CAS ID=35119-91-6, METLIN ID=1827 ] 35119-91-6 Quinol glucuronide - 286.0667 1.663 71.35 (285.0594, 4708.61)(286.0631, 602.08) FindByMolecularFeature C12 H14 O8 1 Radicicol Radicicol [ C18 H17 Cl O6, overall=56.73, db=56.73, CAS ID=12772-57-5, METLIN ID=45457 ] 12772-57-5 Radicicol - 424.0924 2.378 56.73 (423.0851, 1977.12)(424.087, 705.56) FindByMolecularFeature C18 H17 Cl O6 1 Ranunculin Ranunculin [ C11 H16 O8, overall=57.01, db=57.01, CAS ID=644-69-9, KEGG ID=C08512, METLIN ID=67033 ] 644-69-9 Ranunculin - 276.084 6.052 57.01 C08512 (275.077, 2469.54)(276.0791, 793.75)(335.0965, 1005.17) FindByMolecularFeature C11 H16 O8 1 Raucaffricine Raucaffricine [ C27 H32 N2 O8, overall=44.76, db=44.76, CAS ID=31282-07-2, KEGG ID=C02074, METLIN ID=64344 ] 31282-07-2 Raucaffricine - 572.2385 1.256 44.76 C02074 (571.2313, 1247.85)(572.2398, 815.33)(573.2384, 1200.63) FindByMolecularFeature C27 H32 N2 O8 1 Repaglinide Repaglinide [ C27 H36 N2 O4, overall=70.01, db=70.01, KEGG ID=C07670, METLIN ID=43323 ] Repaglinide - 452.2675 1.262 70.01 C07670 (487.2369, 35028.36)(488.2403, 10423.67)(489.2376, 3683.03)(490.2394, 630.72)(451.2587, 1278.08) FindByMolecularFeature C27 H36 N2 O4 1 Rescinnamine -2.868 Rescinnamine [ C35 H42 N2 O9, overall=55.96, db=55.96, CAS ID=24815-24-5, KEGG ID=C06540, METLIN ID=3683 ] 24815-24-5 Rescinnamine -2.868 - 680.2908 2.868 55.96 C06540 (679.2836, 2423.62)(680.2889, 767.31)(681.2893, 738.49) FindByMolecularFeature C35 H42 N2 O9 1 RG-14620 RG-14620 [ C14 H8 Cl2 N2, overall=62.97, db=62.97, CAS ID=136831-49-7, METLIN ID=45245 ] 136831-49-7 RG-14620 - 334.0295 2.884 62.97 (333.0223, 1871.1)(334.0247, 712.61)(335.0132, 1035.35) FindByMolecularFeature C14 H8 Cl2 N2 1 Rhipocephalin -1.191 Rhipocephalin [ C21 H28 O6, overall=65.19, db=65.19, CAS ID=71135-78-9, KEGG ID=C09714, METLIN ID=67902 ] 71135-78-9 Rhipocephalin -1.191 - 376.1859 1.191 65.19 C09714 (375.1786, 2591.83)(376.1854, 640.4) FindByMolecularFeature C21 H28 O6 1 Risperidone -1.016 Risperidone [ C23 H27 F N4 O2, overall=80.58, db=80.58, CAS ID=106266-06-2, KEGG ID=C07238, METLIN ID=2348, HMP ID=HMDB05020 ] 106266-06-2 Risperidone -1.016 - 470.2337 1.016 80.58 C07238 (939.4592, 2588.1)(940.4631, 1551.47)(469.2264, 141010.75)(470.2295, 39614.28) FindByMolecularFeature C23 H27 F N4 O2 1 HMDB05020 Ritanserin Ritanserin [ C27 H25 F2 N3 O S, overall=66.06, db=66.06, CAS ID=87051-43-2, METLIN ID=44353 ] 87051-43-2 Ritanserin - 537.1903 6.056 66.06 (536.183, 2756.07)(537.1867, 1032.09) FindByMolecularFeature C27 H25 F2 N3 O S 1 Ro 31-7549 Ro 31-7549 [ C24 H22 N4 O2, overall=61.19, db=61.19, CAS ID=138516-31-1, METLIN ID=45539 ] 138516-31-1 Ro 31-7549 - 444.1809 1.288 61.19 (443.1736, 1487.64)(444.1777, 615.63) FindByMolecularFeature C24 H22 N4 O2 1 Robustin methyl ether Robustin methyl ether [ C23 H20 O7, overall=69.66, db=69.66, Lipid ID=LMPK12160029, METLIN ID=53203 ] Robustin methyl ether - 408.1222 0.808 69.66 (407.1149, 2347.27)(408.1196, 709.45) FindByMolecularFeature C23 H20 O7 1 LMPK12160029 Rosmarinine Rosmarinine [ C18 H27 N O6, overall=46.68, db=46.68, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ] 520-65-0 Rosmarinine - 353.184 2.208 46.68 C10380 (388.1538, 2172.04)(352.1761, 1587.05) FindByMolecularFeature C18 H27 N O6 1 S-(Phenylacetothiohydroximoyl)-L-cysteine S-(Phenylacetothiohydroximoyl)-L-cysteine [ C11 H14 N2 O3 S, overall=46.33, db=46.33, CAS ID=, KEGG ID=C17237, METLIN ID=64520 ] S-(Phenylacetothiohydroximoyl)-L-cysteine - 254.0743 1.198 46.33 C17237 (253.067, 1802.03)(254.0704, 679.25) FindByMolecularFeature C11 H14 N2 O3 S 1 Salicyluric acid Salicyluric acid [ C9 H9 N O4, overall=31.85, db=31.85, CAS ID=487-54-7, KEGG ID=C07588, METLIN ID=617, HMP ID=HMDB00840 ] 487-54-7 Salicyluric acid - 195.0512 6.126 31.85 C07588 (194.0436, 655.75)(240.0494, 3193.48) FindByMolecularFeature C9 H9 N O4 1 HMDB00840 Salvarsan Salvarsan [ C12 H12 As2 N2 O2, overall=54.81, db=54.81, CAS ID=139-93-5, KEGG ID=C11744, METLIN ID=69193 ] 139-93-5 Salvarsan - 425.9535 2.225 54.81 C11744 (424.9462, 1802.19)(425.9521, 704.94) FindByMolecularFeature C12 H12 As2 N2 O2 1 Sarin Sarin [ C4 H10 F O2 P, overall=22.97, db=22.97, CAS ID=107-44-8, KEGG ID=C11764, METLIN ID=69203 ] 107-44-8 Sarin - 200.0625 2.152 22.97 C11764 (399.1145, 563.86)(199.0556, 1851.66)(200.0629, 716.38) FindByMolecularFeature C4 H10 F O2 P 1 Sarmentosin epoxide -6.139 Sarmentosin epoxide [ C11 H17 N O8, overall=64.81, db=64.81, CAS ID=81907-02-0, KEGG ID=C08341, METLIN ID=66920 ] 81907-02-0 Sarmentosin epoxide -6.139 - 291.0951 6.139 64.81 C08341 (290.0878, 4637.81)(291.088, 928.35) FindByMolecularFeature C11 H17 N O8 1 SB 216763 SB 216763 [ C19 H12 Cl2 N2 O2, overall=40.75, db=40.75, CAS ID=280744-09-4, METLIN ID=45234 ] 280744-09-4 SB 216763 - 430.0465 1.52 40.75 (429.0393, 2555.07)(430.0407, 926.76) FindByMolecularFeature C19 H12 Cl2 N2 O2 1 Secnidazole Secnidazole [ C7 H11 N3 O3, overall=47.60, db=47.60, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole - 185.0801 6.679 47.6 (184.0727, 2019.69)(244.0947, 811.25) FindByMolecularFeature C7 H11 N3 O3 1 sec-o-Glucosylhamaudol -1.274 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=54.33, db=54.33, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -1.274 - 498.1746 1.274 54.33 C17484 (497.1673, 2021.92)(498.1678, 1270.35) FindByMolecularFeature C21 H26 O10 1 sec-o-Glucosylhamaudol -2.069 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=64.91, db=64.91, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -2.069 - 498.1741 2.069 64.91 C17484 (497.1668, 4061.14)(498.1687, 1139.34)(499.1668, 918.92) FindByMolecularFeature C21 H26 O10 1 sec-o-Glucosylhamaudol -2.092 sec-o-Glucosylhamaudol [ C21 H26 O10, overall=51.75, db=51.75, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol -2.092 - 484.1586 2.092 51.75 C17484 (483.1513, 1929.03)(484.1544, 834.61)(485.1446, 742.68) FindByMolecularFeature C21 H26 O10 1 Seleno-L-methionine Seleno-L-methionine [ C5 H11 N O2 Se, overall=49.77, db=49.77, CAS ID=3211-76-5, KEGG ID=C05335, METLIN ID=63609, HMP ID=HMDB03966 ] 3211-76-5 Seleno-L-methionine - 237.0096 1.047 49.77 C05335 (236.0023, 7910.66)(236.995, 2410.05) FindByMolecularFeature C5 H11 N O2 Se 1 HMDB03966 Ser-Ala-OH -2.709 Ser-Ala-OH [ C12 H14 N2 O7, overall=56.33, db=56.33, METLIN ID=64983 ] Ser-Ala-OH -2.709 - 344.0884 2.709 56.33 (343.0811, 3236.95)(344.0837, 701.03)(345.0812, 1284.1) FindByMolecularFeature C12 H14 N2 O7 1 Ser-Asp-OH -2.391 Ser-Asp-OH [ C13 H14 N2 O9, overall=48.61, db=48.61, METLIN ID=65043 ] Ser-Asp-OH -2.391 - 342.0716 2.391 48.61 (341.0649, 2753.47)(342.0668, 1517.45)(387.0676, 530.96) FindByMolecularFeature C13 H14 N2 O9 1 Ser-Gly-OH Ser-Gly-OH [ C11 H12 N2 O7, overall=47.04, db=47.04, METLIN ID=65063 ] Ser-Gly-OH - 284.0649 2.393 47.04 (283.058, 685.43)(343.0787, 2739.49) FindByMolecularFeature C11 H12 N2 O7 1 Ser-Met-OH Ser-Met-OH [ C14 H18 N2 O7 S, overall=69.56, db=69.56, METLIN ID=65183 ] Ser-Met-OH - 404.0894 2.61 69.56 (403.0821, 4505.42)(404.084, 1272.86)(405.0805, 1676.41) FindByMolecularFeature C14 H18 N2 O7 S 1 Ser-Ser-OH -2.526 Ser-Ser-OH [ C12 H14 N2 O8, overall=62.57, db=62.57, METLIN ID=65143 ] Ser-Ser-OH -2.526 - 360.082 2.526 62.57 (359.0748, 6297.13)(360.0783, 526.24)(361.0731, 2249.62) FindByMolecularFeature C12 H14 N2 O8 1 Ser-Ser-OH -3.234 Ser-Ser-OH [ C12 H14 N2 O8, overall=62.43, db=62.43, METLIN ID=65143 ] Ser-Ser-OH -3.234 - 360.082 3.234 62.43 (359.0747, 7686.73)(360.0779, 1347.93)(361.073, 3289.79) FindByMolecularFeature C12 H14 N2 O8 1 Ser-Thr-OH Ser-Thr-OH [ C13 H16 N2 O8, overall=41.74, db=41.74, METLIN ID=65117 ] Ser-Thr-OH - 328.0859 0.732 41.74 (327.082, 1676.96)(373.0824, 1655.1) FindByMolecularFeature C13 H16 N2 O8 1 Shanzhiside Shanzhiside [ C16 H24 O11, overall=86.26, db=86.26, KEGG ID=C17066, METLIN ID=71535 ] Shanzhiside - 438.1371 6.054 86.26 C17066 (437.1298, 11292.53)(438.1342, 2231.85)(439.139, 1142.13) FindByMolecularFeature C16 H24 O11 1 Shihunine -4.832 Shihunine [ C12 H13 N O2, overall=62.46, db=62.46, CAS ID=4031-12-3, KEGG ID=C10615, METLIN ID=68430 ] 12/3/4031 Shihunine -4.832 - 249.1005 4.832 62.46 C10615 (248.0932, 2499.36)(249.0951, 708.56) FindByMolecularFeature C12 H13 N O2 1 Silver sulfadiazine Silver sulfadiazine [ C10 H9 Ag N4 O2 S, overall=37.87, db=37.87, CAS ID=22199-08-2, KEGG ID=C07260, METLIN ID=2433 ] 22199-08-2 Silver sulfadiazine - 401.9585 1.509 37.87 C07260 (400.9512, 2182.13)(401.9528, 848.85) FindByMolecularFeature C10 H9 Ag N4 O2 S 1 Silver sulfadiazine -1.604 Silver sulfadiazine [ C10 H9 Ag N4 O2 S, overall=38.29, db=38.29, CAS ID=22199-08-2, KEGG ID=C07260, METLIN ID=2433 ] 22199-08-2 Silver sulfadiazine -1.604 - 415.968 1.604 38.29 C07260 (414.9607, 2172.17)(415.9627, 847.55) FindByMolecularFeature C10 H9 Ag N4 O2 S 1 Sinapic acid -1.259 Sinapic acid [ C11 H12 O5, overall=68.65, db=68.65, CAS ID=530-59-6, KEGG ID=C00482, METLIN ID=45738 ] 530-59-6 Sinapic acid -1.259 - 224.0688 1.259 68.65 C00482 (223.0612, 890.47)(269.0671, 4819.25)(270.0705, 1131.57) FindByMolecularFeature C11 H12 O5 1 Solasonine Solasonine [ C45 H73 N O16, overall=59.01, db=59.01, CAS ID=19121-58-5, KEGG ID=C10824, METLIN ID=68609 ] 19121-58-5 Solasonine - 943.5203 2.185 59.01 C10824 (942.513, 728.2)(943.5154, 602.45)(944.5113, 1032.52) FindByMolecularFeature C45 H73 N O16 1 Sophoracoumestan A Sophoracoumestan A [ C20 H14 O5, overall=75.94, db=75.94, Lipid ID=LMPK12090013, METLIN ID=48327 ] Sophoracoumestan A - 334.0828 3.356 75.94 (333.0755, 3352.46)(334.0779, 640.16) FindByMolecularFeature C20 H14 O5 1 LMPK12090013 Spirolaurenone -2.211 Spirolaurenone [ C15 H23 Br O, overall=43.87, db=43.87, CAS ID=30925-25-8, KEGG ID=C17114, METLIN ID=71573 ] 30925-25-8 Spirolaurenone -2.211 - 298.091 2.211 43.87 C17114 (297.0837, 6178.16)(298.084, 969.81)(299.0873, 958.07)(357.1046, 1339.62) FindByMolecularFeature C15 H23 Br O 1 Spongipregnoloside C Spongipregnoloside C [ C39 H62 O15, overall=39.40, db=39.40, Lipid ID=LMST02030219, METLIN ID=84309 ] Spongipregnoloside C - 770.4041 1.117 39.4 (769.3969, 1353.21)(770.4001, 885.66) FindByMolecularFeature C39 H62 O15 1 LMST02030219 SQDG(16:0/16:1(13Z)) SQDG(16:0/16:1(13Z)) [ C41 H76 O12 S, overall=50.20, db=50.20, Lipid ID=LMGL05010008, METLIN ID=46644 ] SQDG(16:0/16:1(13Z)) - 838.5149 2.29 50.2 (837.5076, 1242.85)(838.5062, 819.41) FindByMolecularFeature C41 H76 O12 S 1 LMGL05010008 ST638 ST638 [ C19 H18 N2 O3 S, overall=60.51, db=60.51, CAS ID=107761-24-0, METLIN ID=64816 ] 107761-24-0 ST638 - 354.1027 1.19 60.51 (353.0954, 2879.2)(354.1045, 803.36) FindByMolecularFeature C19 H18 N2 O3 S 1 Staurosporine Staurosporine [ C28 H26 N4 O3, overall=62.97, db=62.97, CAS ID=62996-74-1, KEGG ID=C02079, METLIN ID=3307 ] 62996-74-1 Staurosporine - 466.2003 1.854 62.97 C02079 (465.193, 1425.45)(466.1967, 703.93) FindByMolecularFeature C28 H26 N4 O3 1 Stealthin C Stealthin C [ C18 H13 N O4, overall=76.89, db=76.89, CAS ID=, KEGG ID=C12392, METLIN ID=63770 ] Stealthin C - 307.0827 2.266 76.89 C12392 (306.0755, 3304.24)(307.0793, 691.77) FindByMolecularFeature C18 H13 N O4 1 Stigmatellin A -0.969 Stigmatellin A [ C30 H42 O7, overall=70.54, db=70.54, CAS ID=91682-96-1, KEGG ID=C12148, METLIN ID=69323 ] 91682-96-1 Stigmatellin A -0.969 - 514.2948 0.969 70.54 C12148 (513.2875, 2580.13)(514.2909, 914.3) FindByMolecularFeature C30 H42 O7 1 Sucralose -1.429 Sucralose [ C12 H19 Cl3 O8, overall=99.08, db=99.08, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ] 56038-13-2 Sucralose -1.429 - 442.0198 1.429 99.08 C12285 (441.0125, 70937.2)(442.0157, 10816.24)(443.0097, 71246.63)(444.013, 10820.05)(445.0073, 22246.42)(446.0099, 3840.38)(447.0062, 3088.96) FindByMolecularFeature C12 H19 Cl3 O8 1 Sulfentrazone Sulfentrazone [ C11 H10 Cl2 F2 N4 O3 S, overall=46.12, db=46.12, CAS ID=122836-35-5, KEGG ID=C11125, METLIN ID=68866 ] 122836-35-5 Sulfentrazone - 431.9911 1.429 46.12 C11125 (430.9838, 146758.14)(431.9872, 19801.37)(432.9811, 182040.11)(433.9843, 24291.82)(434.9782, 87109.49)(435.9816, 12327.82)(436.9759, 19862.98)(437.9799, 2728.16)(438.9758, 1652.95) FindByMolecularFeature C11 H10 Cl2 F2 N4 O3 S 1 Sulfinpyrazone sulfone Sulfinpyrazone sulfone [ C23 H20 N2 O4 S, overall=56.40, db=56.40, CAS ID=1106-50-9, METLIN ID=522 ] 1106-50-9 Sulfinpyrazone sulfone - 466.1226 2.203 56.4 (465.1154, 2080.18)(466.1192, 1018.89)(467.1145, 1093.91) FindByMolecularFeature C23 H20 N2 O4 S 1 Sulfuric acid -2.122 Sulfuric acid [ H2 O4 S, overall=54.81, db=54.81, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ] 7664-93-9 Sulfuric acid -2.122 - 97.967 2.122 54.81 C00059 (96.9598, 8549.23)(97.9643, 902.07) FindByMolecularFeature H2 O4 S 1 Sulfuric acid -7.742 Sulfuric acid [ H2 O4 S, overall=74.83, db=74.83, CAS ID=7664-93-9, KEGG ID=C00059, METLIN ID=3235 ] 7664-93-9 Sulfuric acid -7.742 - 97.9673 7.742 74.83 C00059 (96.96, 18123.33)(97.9599, 757.44) FindByMolecularFeature H2 O4 S 1 Sulindac sulfone glucuronide Sulindac sulfone glucuronide [ C26 H25 F O10 S, overall=49.96, db=49.96, CAS ID=60018-37-3, METLIN ID=2609 ] 60018-37-3 Sulindac sulfone glucuronide - 608.1392 3.26 49.96 (607.1319, 1438.09)(608.127, 885.85) FindByMolecularFeature C26 H25 F O10 S 1 Sunitinib Sunitinib [ C22 H27 F N4 O2, overall=47.62, db=47.62, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ] 341031-54-7 Sunitinib - 398.2139 0.912 47.62 D06402 (397.2082, 1692.72)(443.21, 2058.64) FindByMolecularFeature C22 H27 F N4 O2 1 Surinamensin Surinamensin [ C22 H28 O6, overall=64.81, db=64.81, CAS ID=68143-82-8, KEGG ID=C10888, METLIN ID=68658 ] 68143-82-8 Surinamensin - 194.0931 1.203 64.81 C10888 (387.1802, 3509.9)(388.1815, 1140.12)(389.1916, 608.02)(193.0837, 1993.72) FindByMolecularFeature C22 H28 O6 1 Syringin Syringin [ C17 H24 O9, overall=66.71, db=66.71, CAS ID=118-34-3, KEGG ID=C01533, METLIN ID=64181 ] 118-34-3 Syringin - 372.1422 2.407 66.71 C01533 (371.135, 5706.57)(372.1357, 1550.08) FindByMolecularFeature C17 H24 O9 1 Syringomethyl Reserpate Syringomethyl Reserpate [ C32 H38 N2 O9, overall=61.47, db=61.47, CAS ID=21432-74-6, METLIN ID=2257 ] 21432-74-6 Syringomethyl Reserpate - 640.2663 1.429 61.47 (639.259, 2211.07)(640.2595, 1022.84)(641.2605, 1407.79) FindByMolecularFeature C32 H38 N2 O9 1 Tafluprost (free acid) Tafluprost (free acid) [ C22 H28 F2 O5, overall=23.30, db=23.30, CAS ID=209860-88-8, METLIN ID=44902 ] 209860-88-8 Tafluprost (free acid) - 410.1937 1.116 23.3 (409.1866, 709.14)(455.1919, 2962.32)(456.1997, 1245.04) FindByMolecularFeature C22 H28 F2 O5 1 Taurochenodeoxycholic acid 7-sulfate Taurochenodeoxycholic acid 7-sulfate [ C26 H45 N O9 S2, overall=59.31, db=59.31, Lipid ID=LMST05020030, METLIN ID=57981 ] Taurochenodeoxycholic acid 7-sulfate - 579.2534 3.553 59.31 (578.2461, 2287.0)(579.2499, 1225.18) FindByMolecularFeature C26 H45 N O9 S2 1 LMST05020030 Tauroursocholic acid -3.87 Tauroursocholic acid [ C26 H45 N O7 S, overall=68.05, db=68.05, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -3.87 - 515.2912 3.87 68.05 (514.2839, 5427.45)(515.2873, 1749.29) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014 Tauroursocholic acid -3.912 Tauroursocholic acid [ C26 H45 N O7 S, overall=63.85, db=63.85, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid -3.912 - 515.2906 3.912 63.85 (514.2833, 4657.1)(515.2862, 1631.05) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014 Terbacil Terbacil [ C9 H13 Cl N2 O2, overall=34.67, db=34.67, CAS ID=5902-51-2, KEGG ID=C10963, METLIN ID=68727 ] 5902-51-2 Terbacil - 216.0655 6.05 34.67 C10963 (431.1213, 2204.39)(215.06, 1672.69)(275.0786, 3001.21) FindByMolecularFeature C9 H13 Cl N2 O2 1 Tetragastrin Tetragastrin [ C29 H36 N6 O6 S, overall=45.83, db=45.83, CAS ID=1947-37-1, METLIN ID=58310, HMP ID=HMDB05775 ] 1947-37-1 Tetragastrin - 656.2678 2.12 45.83 (655.2605, 1871.29)(656.264, 811.56)(657.2606, 792.48) FindByMolecularFeature C29 H36 N6 O6 S 1 HMDB05775 Thalsimine Thalsimine [ C38 H40 N2 O7, overall=56.90, db=56.90, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine - 636.2836 2.126 56.9 C09661 (635.2763, 1976.14)(636.2704, 1122.55)(637.2876, 1982.49) FindByMolecularFeature C38 H40 N2 O7 1 Theophylline Theophylline [ C7 H8 N4 O2, overall=57.94, db=57.94, CAS ID=58-55-9, KEGG ID=C07130, METLIN ID=1458, HMP ID=HMDB01889 ] 58-55-9 Theophylline - 180.0646 1.514 57.94 C07130 (179.0573, 3287.91)(180.0613, 808.45) FindByMolecularFeature C7 H8 N4 O2 1 HMDB01889 Thiodiacetic acid -3.144 Thiodiacetic acid [ C4 H6 O4 S, overall=68.34, db=68.34, CAS ID=123-93-3, KEGG ID=C14872, METLIN ID=70376 ] 123-93-3 Thiodiacetic acid -3.144 - 210.0201 3.144 68.34 C14872 (209.0128, 4871.61)(210.0148, 660.18) FindByMolecularFeature C4 H6 O4 S 1 Thiodiacetic acid sulfoxide -2.327 Thiodiacetic acid sulfoxide [ C4 H6 O5 S, overall=38.08, db=38.08, CAS ID=33388-14-6, KEGG ID=C14873, METLIN ID=70377 ] 33388-14-6 Thiodiacetic acid sulfoxide -2.327 - 165.992 2.327 38.08 C14873 (164.9848, 4952.72)(165.9854, 998.44) FindByMolecularFeature C4 H6 O5 S 1 Thionazin Thionazin [ C8 H13 N2 O3 P S, overall=68.18, db=68.18, CAS ID=297-97-2, KEGG ID=C19036, METLIN ID=72787 ] 297-97-2 Thionazin - 308.0589 1.641 68.18 C19036 (307.0516, 2166.44)(308.0535, 755.36)(309.0507, 1079.06) FindByMolecularFeature C8 H13 N2 O3 P S 1 Thionazin -1.458 Thionazin [ C8 H13 N2 O3 P S, overall=32.40, db=32.40, CAS ID=297-97-2, KEGG ID=C19036, METLIN ID=72787 ] 297-97-2 Thionazin -1.458 - 154.0284 1.458 32.4 C19036 (307.0502, 1900.58)(153.0198, 1011.0) FindByMolecularFeature C8 H13 N2 O3 P S 1 Thiopurine -1.781 Thiopurine [ C5 H4 N4 S, overall=59.68, db=59.68, KEGG ID=C01756, METLIN ID=65646 ] Thiopurine -1.781 - 198.0205 1.781 59.68 C01756 (197.0132, 7269.61)(198.0119, 966.45) FindByMolecularFeature C5 H4 N4 S 1 Thioridazine-2-sulfone-5-sulfoxide Thioridazine-2-sulfone-5-sulfoxide [ C21 H26 N2 O3 S2, overall=57.21, db=57.21, CAS ID=106939-06-4, METLIN ID=2843 ] 106939-06-4 Thioridazine-2-sulfone-5-sulfoxide - 418.1388 2.436 57.21 (417.1316, 2190.64)(418.1287, 986.99)(419.1288, 948.64) FindByMolecularFeature C21 H26 N2 O3 S2 1 Thiosulfic acid Thiosulfic acid [ H2 O3 S2, overall=92.22, db=92.22, CAS ID=14383-50-7, KEGG ID=, METLIN ID=5260, HMP ID=HMDB00257 ] 14383-50-7 Thiosulfic acid - 173.9658 5.451 92.22 (172.9585, 7088.13)(173.9582, 399.14)(174.9569, 523.29) FindByMolecularFeature H2 O3 S2 1 HMDB00257 Thiosulfic acid -4.409 Thiosulfic acid [ H2 O3 S2, overall=65.04, db=65.04, CAS ID=14383-50-7, KEGG ID=, METLIN ID=5260, HMP ID=HMDB00257 ] 14383-50-7 Thiosulfic acid -4.409 - 173.9655 4.409 65.04 (172.9582, 984.72)(173.9583, 744.39)(174.9558, 1037.71) FindByMolecularFeature H2 O3 S2 1 HMDB00257 Thiosulfic acid -5.493 Thiosulfic acid [ H2 O3 S2, overall=63.73, db=63.73, CAS ID=14383-50-7, KEGG ID=, METLIN ID=5260, HMP ID=HMDB00257 ] 14383-50-7 Thiosulfic acid -5.493 - 173.9657 5.493 63.73 (172.9584, 7523.31)(173.958, 399.05) FindByMolecularFeature H2 O3 S2 1 HMDB00257 Thr Gly Cys Thr Gly Cys [ C9 H17 N3 O5 S, overall=56.37, db=56.37, METLIN ID=21751 ] Thr Gly Cys - 325.0951 3.008 56.37 (324.0879, 1849.77)(325.089, 767.4) FindByMolecularFeature C9 H17 N3 O5 S 1 Thr Leu -6.51 Thr Leu [ C10 H20 N2 O4, overall=72.89, db=72.89, METLIN ID=24000 ] Thr Leu -6.51 - 232.142 6.51 72.89 (231.1348, 4474.54)(232.1399, 803.04) FindByMolecularFeature C10 H20 N2 O4 1 Thr-Phe4Cl-OH Thr-Phe4Cl-OH [ C19 H19 Cl N2 O7, overall=49.37, db=49.37, METLIN ID=64978 ] Thr-Phe4Cl-OH - 468.0914 0.892 49.37 (467.0842, 3119.8)(468.0925, 1094.13) FindByMolecularFeature C19 H19 Cl N2 O7 1 Thymine Thymine [ C5 H6 N2 O2, overall=68.96, db=68.96, CAS ID=65-71-4, KEGG ID=C00178, METLIN ID=290, HMP ID=HMDB00262 ] 65-71-4 Thymine - 126.0427 1.42 68.96 C00178 (125.0354, 6078.2)(126.0398, 820.4) FindByMolecularFeature C5 H6 N2 O2 1 HMDB00262 Tolylfluanid -2.33 Tolylfluanid [ C10 H13 Cl2 F N2 O2 S2, overall=30.33, db=30.33, CAS ID=731-27-1, KEGG ID=C18899, METLIN ID=72660 ] 731-27-1 Tolylfluanid -2.33 - 195.9926 2.33 30.33 C18899 (390.9788, 1430.6)(194.9835, 901.99) FindByMolecularFeature C10 H13 Cl2 F N2 O2 S2 1 Tos-Arg-CH2Cl Tos-Arg-CH2Cl [ C13 H21 Cl N4 O2 S, overall=15.91, db=15.91, KEGG ID=C02087, METLIN ID=65713 ] Tos-Arg-CH2Cl - 332.111 6.054 15.91 C02087 (367.0812, 17492.57)(368.0856, 2789.6)(369.0941, 1753.17)(331.1039, 1446.79)(391.1241, 2268.92)(392.1269, 978.61)(377.1082, 10931.16)(378.1131, 2215.93) FindByMolecularFeature C13 H21 Cl N4 O2 S 1 Triazolidinonethione Triazolidinonethione [ C12 H12 Br N3 O S, overall=54.41, db=54.41, KEGG ID=C10975, METLIN ID=68737 ] Triazolidinonethione - 385.0082 3.109 54.41 C10975 (384.0009, 1883.25)(385.0042, 806.19) FindByMolecularFeature C12 H12 Br N3 O S 1 Tridiphane -7.665 Tridiphane [ C10 H7 Cl5 O, overall=31.29, db=31.29, CAS ID=58138-08-2, KEGG ID=C19130, METLIN ID=72872 ] 58138-08-2 Tridiphane -7.665 - 317.8975 7.665 31.29 C19130 (316.8902, 8883.17)(317.8913, 2070.02) FindByMolecularFeature C10 H7 Cl5 O 1 Trimeprazine sulfoxide Trimeprazine sulfoxide [ C18 H22 N2 O S, overall=64.55, db=64.55, CAS ID=10071-07-5, METLIN ID=2943 ] 10071-07-5 Trimeprazine sulfoxide - 314.147 2.388 64.55 (313.1397, 3536.67)(314.1397, 789.29) FindByMolecularFeature C18 H22 N2 O S 1 Triphenyl phosphate Triphenyl phosphate [ C18 H15 O4 P, overall=37.32, db=37.32, CAS ID=115-86-6, KEGG ID=C14235, METLIN ID=69897 ] 115-86-6 Triphenyl phosphate - 386.0887 2.412 37.32 C14235 (385.0814, 2258.97)(386.0842, 854.1) FindByMolecularFeature C18 H15 O4 P 1 Triphyllin A Triphyllin A [ C30 H40 O16, overall=36.64, db=36.64, Lipid ID=LMPK12020169, METLIN ID=47385 ] Triphyllin A - 656.2286 6.073 36.64 (655.2213, 2845.1)(656.2219, 923.87)(657.2215, 1215.87) FindByMolecularFeature C30 H40 O16 1 LMPK12020169 Trp His His Trp His His [ C23 H26 N8 O4, overall=70.63, db=70.63, METLIN ID=23155 ] Trp His His - 538.2306 2.54 70.63 (537.2233, 6349.54)(538.2262, 2158.7) FindByMolecularFeature C23 H26 N8 O4 1 Trp Met Leu -1.485 Trp Met Leu [ C22 H32 N4 O4 S, overall=60.08, db=60.08, METLIN ID=17890 ] Trp Met Leu -1.485 - 448.2137 1.485 60.08 (447.2064, 1712.92)(448.2095, 739.79) FindByMolecularFeature C22 H32 N4 O4 S 1 Trp Val Val Trp Val Val [ C21 H30 N4 O4, overall=64.13, db=64.13, METLIN ID=23565 ] Trp Val Val - 448.234 1.219 64.13 (447.2268, 3036.79)(448.2302, 819.01)(449.2293, 1141.93) FindByMolecularFeature C21 H30 N4 O4 1 Trp-HoPhe-OH -1.404 Trp-HoPhe-OH [ C27 H25 N3 O6, overall=42.15, db=42.15, METLIN ID=65352 ] Trp-HoPhe-OH -1.404 - 547.199 1.404 42.15 (546.1917, 1984.82)(547.1954, 1075.61)(548.2013, 612.68) FindByMolecularFeature C27 H25 N3 O6 1 Trp-Met-OH Trp-Met-OH [ C22 H23 N3 O6 S, overall=47.42, db=47.42, METLIN ID=65192 ] Trp-Met-OH - 517.1535 1.112 47.42 (516.1463, 1181.04)(517.1521, 710.88)(518.1425, 15746.98) FindByMolecularFeature C22 H23 N3 O6 S 1 Tuliposide A Tuliposide A [ C11 H18 O8, overall=63.51, db=63.51, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A - 278.1 2.565 63.51 C08561 (313.0704, 2643.65)(314.0733, 535.03)(315.0711, 1390.63)(277.09, 1366.79) FindByMolecularFeature C11 H18 O8 1 Tyr Tyr Pro Tyr Tyr Pro [ C23 H27 N3 O6, overall=61.02, db=61.02, METLIN ID=23115 ] Tyr Tyr Pro - 441.1894 6.075 61.02 (440.1822, 2437.6)(441.1828, 910.46) FindByMolecularFeature C23 H27 N3 O6 1 Tyramine glucuronide Tyramine glucuronide [ C14 H19 N O7, overall=39.36, db=39.36, CAS ID=27972-85-6, KEGG ID=C03033, METLIN ID=61650, HMP ID=HMDB10328 ] 27972-85-6 Tyramine glucuronide - 313.1166 2.385 39.36 C03033 (312.1093, 1753.2)(313.104, 674.72) FindByMolecularFeature C14 H19 N O7 1 HMDB10328 Tyramine-O-sulfate -3.109 Tyramine-O-sulfate [ C8 H11 N O4 S, overall=50.90, db=50.90, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ] 30223-92-8 Tyramine-O-sulfate -3.109 - 217.0411 3.109 50.9 (216.0338, 3886.38)(217.0309, 848.93) FindByMolecularFeature C8 H11 N O4 S 1 HMDB06409 Ubiquinone Ubiquinone [ C14 H18 O4, overall=62.47, db=62.47, CAS ID=727-81-1, KEGG ID=C00399, METLIN ID=6435, HMP ID=HMDB02012 ] 727-81-1 Ubiquinone - 250.1202 1.392 62.47 C00399 (249.1129, 2656.24)(250.1137, 655.7) FindByMolecularFeature C14 H18 O4 1 HMDB02012 UDP-4-dehydro-6-deoxy-D-glucose UDP-4-dehydro-6-deoxy-D-glucose [ C15 H22 N2 O16 P2, overall=37.45, db=37.45, KEGG ID=C04089, METLIN ID=62919, HMP ID=HMDB12300 ] UDP-4-dehydro-6-deoxy-D-glucose - 594.0531 1.42 37.45 C04089 (593.0458, 2120.59)(594.0578, 1435.84)(595.0442, 1717.55) FindByMolecularFeature C15 H22 N2 O16 P2 1 HMDB12300 Unoprostone isopropyl ester -1.498 Unoprostone isopropyl ester [ C25 H44 O5, overall=60.57, db=60.57, CAS ID=120373-24-2, METLIN ID=45687 ] 120373-24-2 Unoprostone isopropyl ester -1.498 - 470.323 1.498 60.57 (469.3158, 2066.6)(470.3195, 915.66) FindByMolecularFeature C25 H44 O5 1 Unoprostone isopropyl ester -1.534 Unoprostone isopropyl ester [ C25 H44 O5, overall=51.79, db=51.79, CAS ID=120373-24-2, METLIN ID=45687 ] 120373-24-2 Unoprostone isopropyl ester -1.534 - 424.317 1.534 51.79 (423.3084, 636.24)(469.3155, 1478.55)(470.3178, 730.25) FindByMolecularFeature C25 H44 O5 1 Urdamycin B Urdamycin B [ C37 H44 O13, overall=40.61, db=40.61, CAS ID=104542-46-3, KEGG ID=C12406, METLIN ID=63789 ] 104542-46-3 Urdamycin B - 696.2829 1.521 40.61 C12406 (695.2756, 2091.67)(696.2776, 1362.96) FindByMolecularFeature C37 H44 O13 1 Urothion -2.154 Urothion [ C11 H11 N5 O3 S2, overall=61.02, db=61.02, CAS ID=19295-31-9, METLIN ID=6653, HMP ID=HMDB02377 ] 19295-31-9 Urothion -2.154 - 325.0304 2.154 61.02 (324.0231, 5444.23)(325.0236, 1140.71) FindByMolecularFeature C11 H11 N5 O3 S2 1 HMDB02377 Ursodeoxycholic acid 3-sulfate Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=37.78, db=37.78, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate - 472.2532 1.247 37.78 (471.2459, 1548.14)(472.249, 916.39) FindByMolecularFeature C24 H40 O7 S 1 LMST05020033 Ursodeoxycholic acid 3-sulfate -1.401 Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=38.03, db=38.03, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate -1.401 - 472.2512 1.401 38.03 (471.2444, 2275.07)(517.2474, 1207.08) FindByMolecularFeature C24 H40 O7 S 1 LMST05020033 Val Trp Gly Val Trp Gly [ C18 H24 N4 O4, overall=74.01, db=74.01, METLIN ID=20605 ] Val Trp Gly - 360.1783 1.707 74.01 (359.171, 2832.0)(360.1752, 741.68) FindByMolecularFeature C18 H24 N4 O4 1 Val Trp Gly -2.168 Val Trp Gly [ C18 H24 N4 O4, overall=76.68, db=76.68, METLIN ID=20605 ] Val Trp Gly -2.168 - 360.1783 2.168 76.68 (359.1711, 3971.09)(360.1732, 917.96) FindByMolecularFeature C18 H24 N4 O4 1 Valdecoxib Valdecoxib [ C16 H14 N2 O3 S, overall=50.27, db=50.27, CAS ID=181695-72-7, METLIN ID=43886 ] 181695-72-7 Valdecoxib - 157.0367 2.16 50.27 (313.0672, 1482.31)(314.0681, 809.27)(156.0277, 926.14) FindByMolecularFeature C16 H14 N2 O3 S 1 Valinopine Valinopine [ C10 H17 N O6, overall=52.21, db=52.21, KEGG ID=C19976, METLIN ID=73463 ] Valinopine - 247.1055 6.053 52.21 C19976 (246.098, 963.14)(292.1038, 2873.28)(293.1046, 1092.4) FindByMolecularFeature C10 H17 N O6 1 Valiolone Valiolone [ C7 H12 O6, overall=45.77, db=45.77, KEGG ID=C12113, METLIN ID=69312 ] Valiolone - 192.0635 2.557 45.77 C12113 (191.0555, 1538.4)(251.0806, 1232.34) FindByMolecularFeature C7 H12 O6 1 Vinclozolin Vinclozolin [ C12 H9 Cl2 N O3, overall=39.86, db=39.86, CAS ID=50471-44-8, KEGG ID=C10981, METLIN ID=68743 ] 50471-44-8 Vinclozolin - 284.9939 6.236 39.86 C10981 (283.9866, 3574.66)(284.9884, 1067.17) FindByMolecularFeature C12 H9 Cl2 N O3 1 Vindoline Vindoline [ C25 H32 N2 O6, overall=62.49, db=62.49, CAS ID=2182-14-1, KEGG ID=C01626, METLIN ID=64330 ] 2182-14-1 Vindoline - 502.232 2.193 62.49 C01626 (501.2247, 2565.8)(502.2277, 1193.34) FindByMolecularFeature C25 H32 N2 O6 1 Volkenin Volkenin [ C12 H17 N O7, overall=47.56, db=47.56, CAS ID=66575-40-4, KEGG ID=C08344, METLIN ID=66922 ] 66575-40-4 Volkenin - 287.101 2.396 47.56 C08344 (322.0715, 992.47)(286.0931, 1657.12) FindByMolecularFeature C12 H17 N O7 1 Wightin -2.09 Wightin [ C18 H16 O7, overall=76.32, db=76.32, Lipid ID=LMPK12111307, METLIN ID=49731 ] Wightin -2.09 - 344.0895 2.09 76.32 (343.0818, 3117.13)(344.085, 739.76)(345.0881, 529.91)(403.1048, 730.13) FindByMolecularFeature C18 H16 O7 1 LMPK12111307 Xylobiose Xylobiose [ C10 H18 O9, overall=62.84, db=62.84, CAS ID=6860-47-5, KEGG ID=C01630, METLIN ID=65624 ] 6860-47-5 Xylobiose - 282.096 1.981 62.84 C01630 (281.0888, 4372.7)(282.0823, 825.9) FindByMolecularFeature C10 H18 O9 1 zeleplon zeleplon [ C17 H15 N5 O, overall=68.71, db=68.71, CAS ID=151319-34-5, KEGG ID=D00530, METLIN ID=85038 ] 151319-34-5 zeleplon - 351.1323 0.834 68.71 D00530 (350.125, 2795.98)(351.1321, 785.42) FindByMolecularFeature C17 H15 N5 O 1 Zygadenine -1.523 Zygadenine [ C27 H43 N O7, overall=39.44, db=39.44, CAS ID=545-45-9, KEGG ID=C10831, METLIN ID=68614 ] 545-45-9 Zygadenine -1.523 - 493.303 1.523 39.44 C10831 (492.2957, 2586.52)(493.3078, 1625.8) FindByMolecularFeature C27 H43 N O7 1 METABOLITES_END #END