#METABOLOMICS WORKBENCH sdasari_20220217_102845 DATATRACK_ID:3097 STUDY_ID:ST002094 ANALYSIS_ID:AN003421 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 POSITIVE 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 (2R)-2-Hydroxy-2-methylbutanenitrile 6330152 153952 1317244 1.43E+07 1437593 101914 2.33E+07 1193.8091@0.998125 85692 136046 169429 75445 73157 84200 114709 11Z-Eicosenal 16071 12696 14236 14165 17227 13764 13196 1209.8038@1.0000937 12663 24482 25228 12478 11510 13062 18068 12-oxo-10Z-octadecenoic acid 57776 191722 242557 516109 68958 58565 73355 13-Docosenamide 18938 21288 22239 19235 20011 21492 20619 13-Docosenamide +1.1372187 117875 179674 531120 443561 352832 203547 163009 17-phenyl trinor Prostaglandin E2 serinol amide 45338 38686 59886 39360 56315 55304 66122 19-methyl-heneicosanoic acid 90373 83468 110427 24683 25637 67300 74194 1-Hexadecylamine 56476 96968 59147 54111 54290 57787 71110 2-(3'-Methylthio)propylmalic acid 19485 42586 35174 141277 196971 38381 51454 2,5-Dichloro-4-oxohex-2-enedioate 448414 454234 447872 478450 474269 475630 464835 2-Amino-2-methyl-1-propanol +5.436218 383297 386835 399751 420186 389124 396337 370033 2E-hexenol 1.04E+07 1.04E+07 1.03E+07 1.06E+07 9741979 1.08E+07 1.09E+07 2'-Hydroxy-2,4',6'-trimethoxychalcone 9885 13384 12074 15908 11126 8855 12881 2-oxo-heneicosanoic acid 17411 14310 16412 15192 15771 13154 17185 2R-aminoheptanoic acid 385368 1890229 236268 44522 77500 53251 26296 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid 80598 97821 102281 108780 79212 85903 154537 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562 65605 66794 123750 24945 240120 107877 1018184 349.3191@1.1501563 40988 35836 41418 170796 66142 60848 40490 3-Acetamidopropanal +6.534374 92444 222393 108744 68882 286589 136630 228121 3-ketosphingosine 29725 32150 28348 25751 28009 24356 29737 3-Methylamino-1,2-propandiol +6.059719 61476 78298 64282 56165 63976 61260 70337 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +7.599687 3071110 1484546 5310064 262042 748973 966337 378877 4-Methylaminobutyrate 99621 162820 115945 228259 131082 69208 160827 521.5896@3.6069686 81746 77784 93186 84004 78098 81967 80467 89.9692@5.6931877 264874 267510 262208 271405 272794 268774 276538 9,12-dioxo-dodecanoic acid 93766 84208 149568 211744 81772 85042 134030 Acetophenazine 67815 86521 103920 49375 204085 31992 241171 Acetylcholine 1340902 604473 6585780 2.10E+07 4121555 2250191 2.62E+07 allopurinol 505561 1382848 1435730 748777 2005396 1090332 1611464 Ascidiacyclamide 45134 26229 55175 41828 36146 45023 38308 Axisothiocyanate 3 27607 48103 45421 46743 25810 19994 32711 Bis (2-hydroxypropyl) amine 5768873 1.43E+07 5608807 1.18E+07 6424047 2209442 6593902 B-Octylglucoside 36527 37027 34406 33032 48133 34528 46659 C10 H2 N3 O 66680 48359 58849 57912 55832 47361 40286 C12 H2 N2 O12 S2 88374 89784 91746 91203 94041 84957 90185 C12 H26 O3 +1.1431875 74748 98715 70197 67433 82790 87857 78977 C12 H26 O5 245165 247452 276677 284531 232016 163731 272495 C12 H27 N 28868 29918 32376 29581 28284 30272 30702 C13 H25 N O2 62046 83891 129203 136744 194217 123478 80933 C13 H25 N O2 +1.2380625 207899 318827 164096 148798 414946 268092 160205 C13 H25 N O3 41854 54448 92012 86777 107674 85031 55903 C13 H28 S2 36173 69637 77485 65954 28171 20198 54584 C13 H29 N 86087 43081 23858 22878 29355 23141 25425 C14 H2 O8 S2 91101 92376 89887 90203 95682 94086 90782 C14 H30 O3 243438 193668 85536 83944 140407 483378 203633 C16 H26 N4 O 25551 23724 26684 26084 36641 22057 28174 C16 H34 O3 65975 53119 58800 69925 78932 102218 78841 C16 H34 O4 312794 204856 105089 82958 129394 629730 184733 C17 H36 O3 121395 95741 124211 176954 138975 157686 139614 C17 Sphinganine 17748 15370 16940 17273 19287 16185 17027 C18 H37 N O4 321877 1448408 1755309 3973294 453765 373496 562427 C18 N O19 S 53039 57551 61462 60275 62837 12186 54763 C19 H39 Cl N5 65733 58096 57174 91644 74369 55034 58806 C20 H41 N O5 41950 244987 308819 1695164 70483 29230 35459 C21 H43 N8 O7 459347 208629 65821 96179 15983 20151 211804 C23 H41 N 31820 73672 35920 34741 28285 32166 35749 C23 H47 N8 O8 332706 215093 52103 101869 15494 17643 206032 C24 H47 N O 14416 14039 15203 12199 13287 13196 13888 C25 H45 N 20663 43161 18915 19615 17662 22472 21812 C25 H51 N8 O9 231016 180176 44949 106268 14828 16663 168592 C26 H17 Cl N7 29636 25018 23952 108799 137513 25327 36348 C27 H36 N14 O5 1253486 1399723 1532425 1215487 1106097 1253862 1462114 C27 H55 N8 O10 148593 128521 34149 109756 10819 13489 113675 C29 H43 N15 O5 54380 54742 74514 70180 64475 91267 108653 C30 H43 N2 O S 10372 8516 9102 9362 9859 7942 8580 C38 H79 N 726461 722234 753966 752211 717948 640541 699653 C43 H79 N11 O4 S 25351 18994 20234 22276 23306 17939 19416 C44 H32 Cl N2 24229 28401 20462 28079 30014 21731 19549 C47 H28 Cl 48659 56523 48324 160324 203919 48350 65457 C47 H56 N3 25492 38100 12849 13160 27167 13527 19866 C5 H11 N6 O 140354 157450 146478 156599 150115 160093 162659 C56 H36 Cl S 29356 26065 34186 94393 100415 27209 36676 C6 H14 O4 237296 162365 135558 162754 230367 208776 161593 C8 H18 O3 29086 123388 31501 58844 28989 25559 41583 C8 H18 O5 246655 242449 206763 212423 245654 134582 216668 C9 H20 O4 117410 115480 71159 64919 107709 108455 94574 Camptothecin 41939 40706 35056 132494 176527 35933 48435 Cassaidine +1.2145312 37716 10788 15056 12061 39440 26252 78055 cis-Caryophyllene 177487 767009 909724 2034756 262517 221795 325632 DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 23603 17967 19624 18456 21994 16705 17485 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] 618862 491407 569053 559719 558822 474371 495781 DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 14388 15394 13398 15203 15457 15655 17732 Diisobutyl phthalate 57435 82722 67535 98550 40538 38603 53065 DMPO 154780 203440 179221 266608 242949 278289 294567 Homochelidonine 18911 15958 20698 17025 20816 18155 23077 L-Alanine, N-propyl- 519072 906085 479057 649836 546451 218532 567843 Linoleamide +1.2476562 39371 40289 36902 33242 36530 36425 37738 Methacholine 4406675 3414227 8885955 1.19E+07 4340352 2503431 3928088 MG(0:0/18:0/0:0) 152373 127446 134964 131820 130245 125285 109280 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.3370001 47840 35809 21914 47865 99223 40743 68851 N1,N4-Diacetylsulfanilamide 12397 10572 16287 13386 13237 11800 16289 n-Butylbenzene 52422 197317 228254 498202 66561 58863 83278 Netilmicin 626480 174400 76952 88292 19585 21491 198781 Pantothenic Acid 468346 125609 270383 224348 166254 183979 394131 PG(12:0/15:0) 11452 13411 22453 11515 9255 15181 14897 PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 91311 87467 158643 63884 82753 69318 80322 PI(22:0/18:3(9Z,12Z,15Z)) 11217 18677 24324 8707 9510 12763 16666 Pirimicarb 135637 75096 42327 71840 49913 40225 58164 Tetradecylamine 89922 101867 84117 69301 61334 62036 72813 Tributyl phosphate 127164 137465 124340 150797 146313 150645 161855 ?-Hexalactone 122223 110887 58094 82960 92132 86252 7582 1,4'-Bipiperidine-1'-carboxylic acid 29688 17699 138193 306503 434389 1 444062 1-Hexadecylamine +4.050226 23201 20123 17590 15608 14954 15099 14641 2-(1-Aziridinyl)ethanol 614613 633955 625849 722633 518408 720168 649111 2-Amino-3-methyl-1-butanol 57084 106874 265682 124824 241540 63953 364036 3-Dehydrocarnitine 50846 137534 99899 1 47678 32482 61429 4-Amino-2-methyl-5-phosphomethylpyrimidine 79217 87446 76489 75835 71918 75712 77917 697.2474@1.0147418 18695 30756 23586 36366 20833 18169 18948 Arabinosylhypoxanthine 38967 23664 94859 33898 199868 31668 153181 C12 H24 O S 30431 30589 46672 31319 38208 57436 30404 C12 H26 O3 8229 11336 14496 48131 7069 14687 5895 C20 H41 N O4 14443 50387 62918 153169 32163 20430 39519 C28 H38 O10 19314 13979 18384 11950 14331 13602 15032 C30 H65 N14 O2 5762 13641 13268 21241 8374 11801 10667 C4 N O4 S 164424 169669 162431 167679 166279 174542 176351 C40 H36 Cl N5 O S2 40078 45915 49400 131848 149904 45661 52904 C42 H80 N3 O3 S 7908 6049 7233 6629 6615 5093 5406 Chloromebuform 20322 34899 20448 17869 22316 26976 21485 Conhydrine 384834 361970 357047 408923 382361 178322 352302 cyclohexylammonium 99069 97779 98971 104872 99756 104895 92903 Dihydrojasmonic Acid, Methyl Ester 27710 1 28145 32199 25451 27347 29720 E-64 17888 18829 13679 15015 16008 9324 20354 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate 691185 665320 1425198 779048 896506 818297 958617 l-2-hydroxy-decanoic acid 44372 57820 36049 23738 35372 24619 35439 Linoleamide +1.1988064 22086 22572 17720 20250 22134 17342 13123 Lumula 34480 33632 10114 34083 186424 21413 80583 Lys Glu Gln 6742 6797 6653 7612 6017 7823 8980 MG(16:0/0:0/0:0)[rac] 18751 13405 15632 23276 17618 16963 14416 N-methylundec-10-enamide 82667 108903 35370 50264 57049 74482 62077 Oleamide 40452 40576 30778 23190 41477 29124 1 para-Benzoquinone dioxime 80346 292490 303148 43733 1 430981 217301 Perflubron 65275 66873 67810 72918 74111 67925 69376 PG(12:0/17:0) 96709 1 156510 94645 90055 124102 121690 Poloxalene 21694 23996 13946 18760 19593 11933 19647 Stearamide 27181 26015 27272 23055 26745 29777 27694 Zopiclone 12428 11324 9338 44769 52631 9907 14125 (±)8-gingerol 18161 10768 13226 9970 81280 35297 113246 10-keto stearic acid 1 10283 9726 14110 5162 8458 15138 1-Octadecanamine 16321 16142 13475 13321 13527 14456 11438 3-(6'-Methylthio)hexylmalic acid 45583 95155 188976 53333 110320 1 69239 4'-Hydroxytrimethoprim 57774 60209 24390 1 39716 39237 44355 allopurinol +3.0236669 59466 1 142113 62239 283424 45653 205327 C10 H16 N4 O 22188 21267 32052 23257 15354 1 20987 C15 H24 O6 11385 103158 13970 61804 11466 73930 63078 C17 H29 N O 1 16673 12975 17362 11205 16162 16939 C21 H45 N 19519 21817 27575 22462 22416 25336 23679 L-Alanine, N-propyl- +6.9719 2555235 117217 84874 3327514 177292 25860 5316911 Methyl acetyl ricinoleate 43999 34106 40278 43245 60643 31959 37461 MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27 10930 7349 10981 1 11035 14275 21653 Phosphodimethylethanolamine 258721 685969 59581 30696 176346 122690 113127 Picolinic acid 305008 564006 557518 843660 1101636 469798 1079660 trans-2-Phenylcyclopropanecarboxylic acid 14584 24415 13493 9016 11247 20050 18930 Xestoaminol C 23722 34937 17013 15669 18942 26739 10515 1107.9247@1.1070689 10444 1 7728 10945 10444 1 6738 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.2442415 9292 7473 13470 1 27133 13776 93891 Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside) 56358 25721 30490 28308 58628 26732 25125 Benzoylagmatine 23221 23174 11805 1 17076 25492 20924 C11 H21 N O2 27467 30864 16009 1 35904 23180 15444 C13 H20 N4 11817 1 9811 13541 14982 13439 14036 C21 H2 O26 S 54734 54965 55577 56122 55027 46185 54524 C21 N O21 S 52822 55991 1 58144 58497 36998 52587 C22 H23 N14 O9 6047 33518 8979 6069 1 7904 8400 C24 H2 O28 S 50416 46759 50118 54495 51405 23198 48979 C54 H52 Cl N2 O2 S4 16071 1 21500 41126 37247 11837 13907 C59 H42 Cl S2 18880 18568 1 73315 56468 17376 24369 C7 H2 O11 S 54275 56204 47223 54329 54788 57044 52251 CAY10583 9481 6976 9163 1 7740 7840 7972 Celiprolol 15351 14002 1 12307 10340 11088 17903 Deoxymiroestrol 11253 12377 11338 8612 13658 1 9980 DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] 185254 142067 1 161348 163619 141557 146164 Glycyl-L-leucine +7.7197585 35436 38118 99871 52627 55400 17007 1 n-Pentadecylamine 20595 15851 10659 9680 9874 6665 8514 RO 40-5966 (Methylmibefradil Metabolite) 12154 13584 11274 1 9100 8029 16107 TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] 36384 36885 36127 35731 20816 19119 36112 trans-3-Aminocyclopentane-1-carboxylic acid 180128 4618914 373839 172933 58175 59286 118479 (+)-3-hydroxy pelargonic acid 40408 1 28595 16765 20564 14798 29213 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene 125376 55247 111583 10490 120965 162552 87575 11Z-tetradecenoyl-CoA 8289 5976 14479 23077 19491 7603 8267 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid 5541 18121 12919 16218 8921 14222 1 2,3,5-Trimethacarb 804696 824561 813332 825029 870811 803177 742818 3-hydroxy-dodecanedioic acid 1 39686 36360 33373 21031 15128 34972 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol 1424834 115709 44927 36794 425028 135255 14109 5Z,9Z-Tridecadienyl acetate 25209 25271 25352 18058 21221 5802 24727 beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol 13619 13907 14160 1 13971 14075 14826 C13 H14 N2 S 29023 52125 24264 17244 17968 14663 35236 C17 H37 N 1 27900 31242 25106 30216 39702 35866 C18 H38 O4 38733 14305 11239 150566 15483 8698 1 C29 H57 N O6 24039 12185 8626 5534 7789 20097 6915 C29 H59 N8 O11 74242 71202 23620 76830 7599 7548 58421 C31 H36 N15 O4 S3 1 6324 6909 25593 26947 5933 6716 C49 H76 N4 O4 93734 60418 6886 73583 1694901 41317 409921 C58 H34 N4 S 7431 7183 11539 8519 11726 12724 8590 Epothilone C 6536 8093 8763 6135 6197 8576 6695 Immepip 107174 104178 107323 112090 1 1 99718 Istamycin C1 727566 1 60724 74674 20807 22486 154370 N-Hydroxy-L-phenylalanine +7.1315002 9675 54707 15239 1 10706 8282 28649 Piperidine 1 112795 52630 96581 58933 1 56794 (4E,8E,10E-d18:3)sphingosine 64105 66509 66305 54432 72531 55903 72457 1,2-Epoxypropane 33593 36364 28819 29213 1 27216 32144 1109.7804@5.6969256 25286 23753 24283 1 26707 15737 24837 1177.7673@5.6957407 1 19747 21385 20917 19575 9334 20279 1245.7544@5.6949635 1 17905 16707 17744 19544 18730 1 2-Amino-2-methyl-1-propanol 49914 82321 45004 60846 54359 1 52464 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.2441483 8688 6648 8877 1 19146 7218 59068 771.2661@1.0147778 8718 7724 9666 15207 13152 6852 7730 7-Oxoheptanoic acid 68771 56776 33322 71973 35394 11447 294318 Betaine 739486 96976 687984 1391369 365688 1 3477713 C12 H26 O7 193979 48172 31250 61803 36738 1 51851 C13 H27 N8 O3 1 31328 24168 42706 23452 1 51202 C15 H32 O3 7440 8598 6553 6529 6988 11644 1 C19 H42 Cl N6 O2 9309 13480 8604 1 11747 8903 1 C40 H83 N 24108 23765 23710 21980 23321 20317 22542 Cassaidine 11290 12181 17555 16346 20609 19158 9978 Di(2-ethylhexyl) adipate 13409 10668 13138 15253 13647 8878 11493 Ectocarpen 9314 32678 39597 93296 1 1 19266 Hexylamine 25774 31795 23233 20649 1 24266 28379 N-Nitrosodiethylamine 1 1 74136 69544 62172 60455 68584 Octanoic acid, 3-amino-, (1)- +10.194593 41378 37233 39651 38429 44796 19976 1 PG(12:0/19:0) 1 6068 9725 5754 6489 8791 9303 THA +1.335815 27006 21486 8283 22480 200697 17380 72805 Trilauroyl-glycerol 11650 16130 6673 6058 13341 14994 6750 1041.7928@5.690307 29616 29947 1 31956 24899 1 29729 18-hydroxy-9R,10S-epoxy-stearic acid 12352 36301 46082 89927 29971 1 10486 2-oxo-dodecanoic acid 18406 1 1 12513 25991 16287 47388 4E,9Z-Tetradecadienal 33504 95099 108870 199981 1 27524 75427 4-Oxovalproic acid 13520 34854 16788 34296 16280 8322 18469 979.2696@1.0283461 86438 49067 24414 30301 1 42861 52911 all-trans-hexaprenyl diphosphate +4.5815387 498590 243391 24218 81802 1 10646 177744 Anandamide (20:2, n-6) +1.1666154 18656 26209 25802 22663 25223 20682 14235 Betaine +6.535154 961391 254559 1304265 1 291394 789440 1 Bisacodyl diphenol 1 15193 12329 6625 8080 10575 1 C14 H34 N3 S2 1 42974 56234 37381 41432 13275 36540 C29 H2 N2 O29 S2 39506 39484 15534 39975 39426 20938 36794 C33 H34 N8 O3 S3 69443 32505 33492 37561 1 32636 23536 C43 H34 N3 O3 S2 8495 1 1 25912 29036 1 9937 C9 H18 O4 23097 15563 1 1 14681 14847 17435 Capsi-amide 19153 26132 1 1 19720 35461 29157 cis-Zeatin 30911 111804 1 40936 885517 1 116099 decanamide 14695 15689 12870 9236 15297 1 10221 Diethylene glycol 49909 35329 45956 15521 53545 55252 38708 Gabapentin +1.3032693 110797 1 81955 51223 149444 34611 61540 Gly Val Trp 17577 14987 1 1 10670 44513 1 Remikiren +4.86423 445412 215443 24299 92431 1 5413 147542 Spectinomycin adenylate 318725 194206 190692 198482 342730 166543 105417 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 1 16404 13590 30333 1 11190 8658 2-Pentacosenoic acid, 2,4-dimethyl- 1 19293 29200 26327 55424 38282 25092 4-Heptyloxyphenol +1.1393203 1 17444 301517 286500 406243 283397 18714 Bifenazate 27896 11864 286637 13162 22967 1 102235 C10 H24 N8 O S 11075 12031 263691 1 8572 14472 29774 C18 H38 O3 8497 10190 5663 16731 1 15296 9980 C26 H58 N23 O2 19300 1 12986 16223 16694 7382 1 C8 H4 O3 35045 58301 39719 54819 25522 27993 40321 C9 H12 N 1 21541 1 13047 18492 10439 14821 Dipropetryn 124774 55362 111443 1 117863 157098 83796 Fluvoxamine 88149 20644 47896 44580 39940 1 920853 Halaminol A 19196 20328 17325 18603 1 19356 22291 Isocarbamid 7251 51240 1 7858 10011 11532 16325 L-Histidinol 1 14685 971964 37069 1 37284 163966 L-prolyl-L-glycine 1 185892 160924 729727 273791 19612 105334 Mesobilirubinogen +5.965881 273530 8959 39540 1 335296 43677 780245 Triphenylphosphine oxide 15895 21791 9878 7626 10083 1 21781 Ursodeoxycholic acid 3-sulfate 11697 10226 7372 1 1 7072 11333 Victorin C 107817 1 42182 58328 89380 47293 1 2,4,6-Trimethylacetophenone imine 33149 1 30964 26223 1 29669 32283 3-Methylamino-1,2-propandiol 1 37480 34396 1 44510 39576 42069 7(Z)-Pentacosene 9845 6140 10200 1 5116 44203 1 Azafenidin 5348 1 1 18463 28061 1 6970 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl 7903 36382 25807 1 1 5838 20081 C11 H28 N4 S 13446 17203 10461 1 1 20588 23743 C25 H31 N 11741 12676 9335 1 13964 10398 13569 C31 H26 N12 S2 1 1 7488 24570 28354 1 8211 C34 H35 Cl2 N14 O S 220610 130582 143424 136606 189702 118975 96894 C48 H56 Cl N O4 S5 76794 46822 26297 1 59177 34857 36069 Dibutyl succinate 10631 10618 12034 12135 1 1 1 Fibrin 41484 1 1 1 48874 47301 110399 Gln Gln Ile 18295 8668 17277 1 19766 28815 13833 Hemigossypol 47725 17125 39604 1 43087 57720 29376 Lauryl hydrogen sulfate 25335 13988 27827 1 34237 49483 35110 N?-Acetyl-L-arginine 19190 1 36862 1 22687 9863 1 Oleoyl Ethyl Amide 15916 9145 13670 1 15565 20669 13433 Piperidine +8.457042 1 666457 397072 89668 80069 48550 133705 Stearidonic Acid methyl ester 9860 1 1 17236 27043 39725 30410 Tromethamine 1 69147 61297 1 1 52336 50906 ?-Glutamyl-?-cyanoalanine 1 1 13373 11168 16105 12155 46467 14-Fluoro-11Z-tetradecenyl acetate +1.0993912 24960 36259 26451 1 17714 28658 24609 4-(Trimethylammonio)but-2-enoate 234268 16522 25075 490126 130136 79134 638013 4-Fluoroaniline 50116 23151 50908 1 46696 71657 35951 7-Methylthioheptanaldoxime 1 25152 17494 18696 17489 1 17248 8-methylcaffeine 5858 18889 1 12958 13302 15462 16823 Atorvastatin Metabolite(meta) 9934 7256 1 8241 20850 6794 16279 C16 H31 N O2 S2 17958 15048 1 1 9728 38877 13002 C17 H24 N2 O4 +1.9560437 56913 25055 1 1 24134 12472 149117 C20 H35 N15 O3 9537 6961 1 6702 1 1 9283 C24 H49 N O13 +4.2517824 449741 223444 19367 57261 1 1 183361 C26 H2 N2 O27 S2 47160 45111 45106 46764 47488 1 43174 C27 H53 N O S2 1 10291 14662 27696 1 1 8974 CB-13 6294 7475 21343 5005 1 5212 18694 Dehydroandrosterone 1 1 14233 10921 1 9439 57909 His Pro 26489 1 1 23902 1 24659 30069 Hymenoflorin 12300 9206 26030 15262 18528 7600 19699 Isoguanosine 1 1 21884 8806 50292 1 69674 L-Urobilinogen 12604 1 1 1 336979 231750 72194 Lys Lys Met 25613 33840 20182 61367 1 6775 15533 Mephenesin 13178 12780 23673 23229 1 8394 17872 Obtusilic acid 29535 39494 31427 15057 33584 1 1 Octanoic acid, 3-amino-, (1)- 68133 13718 44564 137288 46510 1 69212 PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 10321 8359 18039 8593 10505 7724 1 Secnidazole +6.6741304 1 25764 74659 14523 1 24630 21249 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid 12414 1 21056 33076 9198 1 10156 10-Deacetyl-2-debenzoylbaccatin III 16455 1 15801 1 1 11277 1 2-(Octylthio)ethanol 18020 1 37662 39171 53809 37975 1 2-amino-14,16-dimethyloctadecan-3-ol 10817 9919 9752 1 1 7325 9314 5-Hydroxydopamine 1 12828 1 1 1 8692 33868 5-Hydroxyectoine 19234 34789 48539 40931 44101 1 129136 AGC 19571 11468 21437 1 1 24625 18032 C11 H22 N4 49753 33487 1 1 46804 21065 42462 C12 H32 N7 S 15064 1 1 25150 17008 8767 1 C14 H36 N13 O5 17130 22575 18020 48241 1 1 1 C17 H24 N2 O3 1 1 336108 1 12710 19447 1 C22 H52 N26 +4.9335904 17243 25709 26197 28996 27175 20364 22444 C9 H21 N O S 25465 24323 1 1 1 32437 1 CAY10598 29247 31442 16155 51859 1 1 23511 Diallyl Sulfide 36662 18060 38151 1 34962 47847 25072 F4-Neuroprostane (7-series) 48881 55567 20998 68953 1 1 26400 Fluvoxamine +2.091909 40227 19394 59080 66777 33495 1 538690 Gln Lys Ile 1 42885 37771 57284 22913 20637 98734 I-Urobilin +5.992819 249835 1 190975 290057 264825 10766 1962869 Limonene-1,2-epoxide +1.141909 1 41156 54135 83828 20310 1 1 MRE-269 +1.325591 28911 5351 61666 16365 130393 1 117367 N-arachidonoyl alanine 8003 29641 1 42567 1 1 1 N-Nitrosodi-n-butylamine +5.868181 43762 5240942 1085487 192001 438505 1 922184 Palmitic amide 1 18541 18551 30728 22217 32202 18967 Retinoyl CoA 1 1 12030 13281 1 1 5875 Syringolin A 6594 14171 12539 27464 10040 1 1 (+/-)-6-Hydroxy-3-oxo-alpha-ionol 1 1 20829 26208 6296 1 15991 26-Hydroxybrassinolide 43115 7268 1 35615 9057 5016 14899 2-Methylbutyroylcarnitine +1.2622858 1 35309 60813 108352 1 1 38767 2-oxo-docosanoic acid 11609 21792 10031 1 25973 22879 1 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.1826668 1 1 6324 1 1 27977 59655 3-Methylamino-1,2-propandiol +6.5626197 1 43515 35226 45066 36671 26307 46382 4-Heptyloxyphenol 124916 164128 1 1 1 1 164054 Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid 6244 10115 10764 12071 7328 1 1 C10 H20 N4 +9.393856 1 1 1 141811 126866 67342 127486 C14 H28 Cl N3 12707 1 28902 34605 6497 1 16194 C17 H31 Cl3 N6 O16 S 1 17635 81187 77259 70036 23006 1 C20 H24 N O3 20121 1 20280 1 15515 40098 7718 C22:2n-9,17 18799 28181 21640 1 35903 1 1 C24 H52 Cl N3 O2 9449 6302 7842 1 7386 1 1 C27 H55 N S2 1 12674 12176 13268 1 7499 7590 C34 H19 Cl N4 151609 12580 1 29213 74624 1 1 Cyclocreatine 52194 132309 1 9805 38164 1 1 dodecanamide 10042 14497 15888 11177 1 14912 10376 L-Alanine, N-propyl- +5.9496665 1 1 30966 1 62680 36634 69072 Mesobilirubinogen +1.4568094 29976 1 104368 23205 1 21347 1845343 MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo 15854 15931 16785 34674 1 1 1 Oxandrolone 9112 1 1 1 27615 29860 38323 PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)) 12015 13359 6805 24814 1 1 9958 Powelline 22264 1 140797 11253 17397 1 58634 Spirolucidine 6285 8149 12589 8380 15030 15022 1 Tricaine 1 1 20414 54654 47810 21648 45096 Trolamine 1 33263 31741 30143 1 19342 33715 W123 1 16554 50938 1 1 120824 10482 (S)-Piperidine-2-carboxamide 1 94466 73967 111434 1 50994 80487 1-(3-Aminopropyl)-4-aminobutanal 95655 1 1 219594 1383501 1 1 12-oxo-10Z-octadecenoic acid +1.092 6963 1 1 10017 11224 10358 6530 1449.7152@5.69315 1 8742 9489 9242 9013 1 8840 2,4-Diamino-6-hydroxylaminotoluene 36243 183653 178557 120734 97530 1 629137 2'-Deoxyuridine 15506 23408 38469 1 26012 1 1 537.1402@1.03315 1 1 1 13686 1 8990 1 609.1769@1.0228502 254817 46527 48057 51170 173933 38455 29779 6-nonenal 1 1 1 1 1 18568 15463 6-Oxocineole +1.26005 5355 1 14560 19597 16886 10869 1 7Z-hexadecen-1-ol 10991 15209 1 1 11585 10875 1 8-tridecynoic acid 1 32221 25248 13931 28434 1 1 Arborinine 19849 1 19169 1 61104 1 140721 Boc-Asn 1 204432 1 1 108150 19786 1 C13 H19 N8 O 10658 1 18095 7862 1 1 1 C16 H23 N2 1 61039 31086 39946 75773 35370 35157 C36 H26 Cl N2 O2 40028 43062 38971 147438 190496 37357 55919 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.15105 543984 464074 1 1 1 1 1 Gly Asp Arg 11033 7904 1 1 5276 29198 7045 Lys Phe Gln 28152 1 9076 1 56824 7379 28794 Pargyline 22097 40883 19270 33134 24301 1 27010 PE(18:3(9Z,12Z,15Z)/14:0) +5.02965 1 22103 24946 22764 1 13115 20664 PI(15:0/18:4(6Z,9Z,12Z,15Z)) 7679 1 1 5422 42010 1 18240 Piperidine +5.1966996 40007 358443 114454 8497 15100 20816 1 Pyrimidodiazepine 24078 9778 28971 1 1 1 29559 (24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol 14362 16483 14885 1 1 19781 40214 1127.3062@1.0661052 1 1 1 22675 30059 18656 29393 11-Ketoetiocholanolone 13191 1 1 1 1 19950 73307 11-Methyl-9Z,12-tridecadienyl acetate 1 72987 1 119492 1 1 1 15(R)-15-methyl Prostaglandin A2 1 10844 10031 9610 7506 6268 8659 3-hexenedial 1 22428 1 1 1 22394 18653 6,8-Dihydroxypurine 1 32438 1 1 13504 21559 20668 710.0627@2.3228424 17112 108378 1 1 84232 40854 37236 7-nonynoic acid 1 1 1 25305 36627 28421 1 C10 H23 N3 O 10984 1 142431 59618 232680 1 18305 C12 H23 N O2 11041 14783 10229 1 20645 10479 1 C14 H17 N8 O 18202 5280 1 1 14278 14101 34316 C20 H22 Cl2 N9 O16 121085 1 30873 18249 102862 17815 33892 C30 H61 N O16 322535 157965 23188 87990 1 1 95158 C6 H15 Cl N2 26047 36877 25697 97292 27600 1 1 Carnitine 1 1 60176 41273 1 31811 1 Cymather aldehyde methyl ester 1 61714 111633 188125 1 1 1 Dihydroxycarteolol M2 +2.9596314 19258 1 1 1 20296 1 35386 Gabaculine 1 46370 1 1 1 1 29778 Metergoline 145102 68822 24649 84991 1 1 34255 MRE-269 27603 1 35209 1 81241 1 58070 Otonecine 10047 1 15538 8693 10846 1 21842 ?-Hexalactone +1.1411667 12280 18263 15243 5219 1 9118 18078 10-Deacetyl-2-debenzoylbaccatin III +1.1528888 1 7199 11668 7094 7477 1 11133 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one 9129 1 26677 18862 1 1 1 2-Hydroxyfelbamate 1 21440 48772 1 29045 1 18193 3-Acetamidopropanal +2.0993886 1 1 77914 110574 378475 1 54819 3-Acetamidopropanal +2.5709996 298304 46465 27911 377419 31413 1 81487 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.1821666 6018 1 1 1 1 5710 10612 4-(Trimethylammonio)but-2-enoate +6.6723886 1 17430 1 1 1 1 38444 5-Methoxytryptophan 1 24358 7781 9864 16824 1 14443 710.0625@2.2535 130186 1 1 96215 1 40868 1 7-nonynoic acid +1.3032776 11700 191077 7954 1 16628 1 1 7-Oxoheptanoic acid +6.545166 1 13356 27409 1 36839 1 1 alpha-Methylstyrene 1 27487 40099 32185 1 10454 16608 Betaine +6.2143884 1 1 1 1 51340 26953 61611 C11 H29 N4 O2 S2 1 16128 1 1 16153 9423 1 C21 H37 N 1 1 9590 9131 10660 22075 10054 C25 H47 N11 9538 10458 10586 21602 1 1 1 C31 H46 N O5 30760 6660 1 18013 23218 1 14926 C40 H25 N O2 5646 1 1 1 17790 1 1 C7 H10 N2 O2 31508 139157 361747 1 1 83621 1 C8 H2 Cl2 N S2 +2.3795 1 1 1 7073 1 6720 1 CAY10621 +1.2436666 1 1 1 1 1 1 14598 Cefpodoxime proxetil 1 1 1 8718 15735 1 1 Coniine 1 11561 1 13321 1 10279 13679 Crassin Acetate 137548 66349 14103 45324 1 1 38665 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +1.1077223 1 1 1 40581 44642 48909 45810 Diacetyl 1 1 112663 307125 101623 1 280468 Dinotefuran 1 13006 102622 1 1 36541 19530 Echitovenine 30857 17199 1 1 1 12623 1 Mequitazine +3.5794995 19323 1 15319 7787 32993 1 95502 MG(22:1(13Z)/0:0/0:0) 1 7532 13246 8264 9105 5358 1 Mitragynine 14714 13843 1 1 8528 13260 1 Nicotinate D-ribonucleoside 28001 39700 268085 51566 247868 1 152240 OTK 45298 41303 12480 48504 1 1 33740 Palmitic amide +1.1666669 11396 1 1 8957 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) 96571 45776 8643 44828 1 1 22594 Streptamine 4-phosphate 1 1 1 10124 16616 1 1 Symphytine 161277 84578 20305 79762 1 1 43121 Thromboxanoic acid skeleton 1 14933 15019 75688 1 1 1 trans-2-Phenylcyclopropanecarboxylic acid +1.0668889 1 11565 8919 9709 1 7057 9626 (E)-2-Butenyl-4-methyl-threonine +1.5274118 32311 38937 28317 25740 1 32076 1 1,8-Diazacyclotetradecane-2,9-dione +6.753293 1 1 45356 71121 74157 1 135838 1053.289@1.0432353 40652 1 1 1 1 39616 1 1145.3177@1.0061766 1 1 1 8353 1 1 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.6002351 12199 36638 140273 1 1 31926 1 2-Benzimidazolylguanidine 35665 105812 1 27502 30775 32680 1 2-Hexynoic acid, 6-hydroxy- +7.239529 1 1 1 112859 188330 1 1 3-Hydroxyisovalerylcarnitine 16056 1 6312 1 1 1 18528 4-Vinylcyclohexene 1 1 1 46170 1 1 1 6E-Dodecen-1-ol 1 10826 12304 1 14448 1 12904 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 1 1 1 1 1 1 6202 9,10-epoxy-13-hydroxy-11-octadecenoic acid +1.2173529 17135 1 5189 1 8648 11142 1 9E,11-Dodecadienal 1 17934 1 28607 48408 1 22825 9Z,12E,15Z-octadecatrienoic acid 8482 1 1 27344 18728 6706 12364 Brosimacutin B 11055 12575 11528 1 10795 12514 11940 C12 H27 N4 O3 1 1 1 1 16429 20147 1 C13 H38 N9 O9 58384 28416 16215 63282 1 1 11839 C18 H32 N2 O3 1 23879 1 5354 11816 1 1 C19 H39 N O4 1 1 10528 23775 1 1 1 C31 H58 N15 O3 1 11781 11960 1 10434 1 11548 C31 H59 N8 O12 188937 97158 1 72283 1 1 49383 C36 H58 N7 O3 1 8670 1 24178 1 7498 1 C38 H56 N11 1 1 13250 15021 1 1 10729 C38 H73 N11 1 10912 1 1 8163 10003 1 D-?-Hydroxyglutaric acid 45543 1 1 1 1 37339 52472 DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] +1.1175295 1 1 176547 14334 12605 15017 1 Dihydroxycarteolol M2 +3.5043528 13422 1 1 1 15725 1 19410 L-O-Methylthreonine 35929 34265 38013 42695 1 1 42865 L-Urobilin +1.5038234 49817 1 11273 1 1567350 1 373848 Lys Ser Arg 1 13493 9319 10873 1 5180 1 MG(20:1(11Z)/0:0/0:0) 1 6077 16821 8174 9855 5035 5334 N1,N12-Diacetylspermine 21018 1 22601 316984 230569 1 114892 N2-Acetyl-L-aminoadipate 1 35565 1 141949 1 1 244084 N8-Acetylspermidine +8.93847 72518 92148 1 1 1 40990 1 N-D-Ribosylpurine 1 7641 1 1 6062 1 1 TG(8:0/8:0/8:0) 13136 1 7316 9440 6431 14686 1 ?methasone valerate 1 9714 33432 9214 1 1 1 14-Fluoro-11Z-tetradecenyl acetate 9613 1 1 1 11537 17016 1 1517.7036@5.6935625 7101 7248 1 1 1 1 8928 1-Aminocyclohexanecarboxylic acid +4.9695625 1 1 240668 1 559110 47239 68542 2'-Deoxymugineic acid 1 18543 16915 35902 13445 1 1 2-tetracosanamidoethanesulfonic acid 1 6129 5997 6391 6170 1 1 3,6-dioxo-decanoic acid 1 13779 16642 1 1 1 11236 3-Buten-1-amine 24041 24142 88788 334804 97797 1 318442 4-Guanidino-1-butanol 1 1 81328 56480 47521 1 85499 5?-Androstan-3?,17?-Diol 5087 1 1 1 19359 9229 25114 6-methyltetrahydropterin 1 1 24997 1 34576 22655 37872 8-Hydroxyadenine 1 1 1 1 37886 1 23786 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid 145749 13975 1 1 1 1 18709 all-trans-hexaprenyl diphosphate +4.4986877 61621 29627 1 6785 1 1 16491 Axisothiocyanate 3 +1.12825 13001 13824 13808 13217 1 1 17044 C12 H20 O5 1 61270 1 1 1 12719 1 C14 H35 N4 S2 5300 1 7915 5349 9141 1 6507 C15 H34 N3 O3 1 23273 11143 16370 1 1 1 C16 H39 N4 O S2 6983 6574 1 1 9227 1 1 C18 H14 N O3 S2 1 1 1 9375 14865 1 1 C19 H47 N16 O8 510753 169889 10479 77814 1 1 58259 C22 H26 N11 O3 S2 1 1 1 14786 19592 1 1 C27 H47 N8 O 1 9584 11009 36787 1 1 1 C30 H56 N15 O2 1 1 1 1 31637 11763 1 C33 H28 N26 S2 1 1 1 1 16047 1 1 C43 H22 Cl N3 O 1 1 1 8040 16715 1 1 C7 H10 1 1 21613 34984 1 12315 1 Diethylstilbestrol diphosphate 1 1 1 1 6194 1 1 Docosahexaenoyl Serotonin 19190 9219 8149 42884 1 1 6159 ent-Corey PG-Lactone Diol 1 1 7382 1 17964 1 1 I-Urobilin 9089 1 16439 9011 68374 1 105426 L-Dopa 20381 15155 41664 46365 40717 1 41401 Nafoxidine 53079 25910 9830 43411 1 1 1 N-methyl hexanamide 30960 23535 1 1 1 24690 12282 Pro Arg Asn 11363 12999 1 12485 12341 10730 1 Remikiren 25292 12392 1 7107 1 1 10432 Ribonic acid 1 1 1 9923 12796 1 1 Tauroursocholic acid +3.881875 1 121529 11694 22173 1 1 103358 (2R)-2-Hydroxy-2-methylbutanenitrile +1.9082668 1 161083 1 1 1 1 1 1219.3354@1.0075334 1 1 5423 1 1 1 1 2'-Deoxymugineic acid +6.1390667 1 13396 17070 86474 23714 1 1 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 1 122737 105343 55076 1 1 175459 2-Methylpyridine 1 1 1 1 1 1 16032 3-Deoxyguanosine 1 1 1 1 13992 1 1 3R-hydroxy-tetradecanoic acid 1 11952 1 1 1 1 21402 4-Oxovalproic acid +6.3677998 1 13228 1 1 1 10915 1 6-O-Methylguanine 1 330725 290625 1 264694 1 251102 Atraton 1 1 1 19435 1 8771 11070 B-(4-Fluorobenzoyl)propionic acid +7.5972004 17476 9071 25538 1 1 1 1 Bicalutamide 1 1 1 1 14870 1 1 Bullatacinone 16182 1 1 1 16112 1 12615 C11 H11 N5 O 1 1 1 1 11239 1 1 C17 H24 N2 O4 1 17128 1 1 1 1 1 C20 H39 N4 1 1 65214 1 1 48262 1 C23 H37 N S 1 1 5468 15877 1 1 1 C24 H49 N O13 104894 49184 1 9280 1 1 29797 C29 H57 N O2 S2 1 1 18511 73323 1 1 1 C32 H57 N4 S 1 23001 15117 23015 1 1 1 C36 H56 N4 O3 7025 1 9652 6877 1 1 9160 C6 H16 N3 O3 1 15753 8460 1 1 1 1 C7 H17 N O3 1 1 29218 1 1 1 1 Carmamycin A 9547 1 1 18145 1 1 9557 Cymoxanil 46379 1 34185 1 9929 1 1 Diphenylcarbazide 5448 1 1 1 8310 9119 5802 DMPO +1.6536001 1 30292 22565 1 1 1 1 Heptaminol 111197 1 63448 1 1 1 1 L-Homotyrosine +6.744867 1 154677 1 1 1 10843 1 L-isoleucyl-L-proline +6.6362667 1 1 1 8157 35481 1 14521 Mequitazine 27587 1 24750 10437 41122 1 171668 Militarinone A 1 1 1 7166 1 8940 10785 Muscimol 36133 87960 1 1 1 15382 18404 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine 32083 14707 10103 50036 1 1 1 N-isovalerylglycine 1 22141 1 20345 1 1 18996 N-oleoyl GABA 1 1 8757 1 10202 8200 1 Ophiopogonin B 32336 33063 11762 46917 1 1 1 Pilosine 1 1 16223 1 66901 1 122435 Piperidione +2.718 1 568740 168572 1 64909 1 16780 PS(O-20:0/0:0) 183329 77993 1 12573 1 1 67244 Rubraflavone C 1 22071 36123 21670 50528 1 17990 Solanidine 1 1 149743 19412 1 1 28770 Tauroursocholic acid +3.9862664 42492 20792 1 6607 1 1 23456 Trichostatin A +1.3358667 21559 1 1 1 56311 1 99864 Val Lys 70967 23993 141104 97491 456071 1 1 (2R)-2-Hydroxy-2-methylbutanenitrile +1.5564287 26164 36786 1 1 1 1 1 (5-Phenyl-1,2,4-triazol-3-yl)urea 1 1 1 1 25847 1 28295 1381.7291@5.6907144 10932 12248 1 1 1 11347 1 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol 9473 1 25118 1 32961 1 34484 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone 1 8210 7896 1 1 1 7675 2-hydroxy-4- (methylthio) butyric acid 1 1 1 1 10592 1 20774 2-oxo-docosanoic acid +3.9759285 9840 1 7969 1 1 1 7796 3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one 1 1 1 1 28692 1 13259 3-Butylidene-7-hydroxyphthalide 7821 13201 1 13620 1 6193 8677 3-Hydroxy-1-indanone 12382 14446 1 1 1 1 13668 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 1 22731 27253 1 1 9824 1 557.4641@1.0901428 1 10785 10457 16553 1 1 1 592.1499@1.0271429 1 1 1 1 5263 1 1 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 1 16879 13073 64206 86357 1 1 Anandamide (20:2, n-6) 16765 14311 18193 1 1 1 1 Brosimacutin B +1.0826429 1 1 1 14176 1 1 1 C13 H28 O3 S2 17447 1 15817 19155 1 1 19575 C13 H31 N4 S2 6742 1 1 1 1 7349 1 C15 H27 N O6 27792 1 45557 1 32997 1 1 C17 H40 N4 O9 1 20827 1 53090 1 1 1 C21 H39 N2 O 1 55237 1 1 64114 1 38316 C23 H54 N26 O 6819 5978 9153 6736 8557 1 7382 C27 H53 N8 O10 122870 212497 14072 1 1 1 1 C28 H53 N S2 1 1 1 1 9191 1 1 C30 H63 N4 S2 14437 6778 1 1 1 9981 1 C33 H26 N2 S4 1 1 1 1 5101 1 1 C35 H38 N22 O4 S3 1 1 5450 13380 1 1 1 C5 H3 N S 1 1 1 89030 168680 1 1 C6 H14 O3 1 38926 1 25764 11717 1 1 C9 H18 N2 O 1 1 886959 1144988 2003263 1 804845 DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0) 1 12070 1 1 1 1 11216 dihydro-?-ergocryptine 7449 1 1 1 1 1 6512 Gymnemic acid I 43568 21164 1 27708 1 1 7572 Homatropine 54637 1 25752 13015 105140 1 1 Leupeptin 1 1 1 1 1 1 1 L-Urobilin 1 1 15674 1 1 77984 339790 L-Urobilin +5.948929 1 25072 1 1 1 67982 1 MCI-186 1 36238 1 1 10919 1 7236 N(alpha)-gamma-L-Glutamylhistamine 1 7778 20732 6689 14696 1 1 N-Carboxyethyl-?-aminobutyric acid 1 1 39066 14099 45600 12852 1 N-pentadecanoyl-L-Homoserine lactone 8066 11463 11850 1 1 10129 1 PA(17:0/22:0) 35606 40509 47333 1 1 1 1 p-Phenetidine 1 118889 1 47595 16732 1 1 Pseudopelletierine 1 47298 45538 42642 35736 41977 49864 Ritanserin 1 1 1 1 1 1 1 Solanine 18311 7425 1 14041 1 1 1 Tetranor-PGF1alpha 84379 1 1 1 1 29759 1 (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol 1 1 1 1 26461 1 1 1128.3076@1.0673078 26002 32984 18439 1 1 1 1 283.324@3.6852307 1 8438 1 11333 8094 8885 13685 2-Methylbutyroylcarnitine 1 1 1 8812 5382 1 1 2-Pyridyl hydroxymethane sulfonic acid 1 1 1 1 40240 1 20670 3?,12?-Dihydroxy-5?-cholan-24-oic Acid 1 1 1 1 11445 1 9341 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4879231 1 1 1 1 15883 11271 50992 4-Amino-2-nitrotoluene 1 24384 1 1 45820 25274 90028 4-Oxovalproic acid +7.7280765 1 1 1 13917 22572 1 26772 7alpha-Hydroxytestololactone 1 1 1 9331 14564 1 24149 7-Methylxanthine +3.3950768 1 24620 20304 1 15415 1 25177 8-Hydroxyguanosine 1 1 1 1 1 1 1 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 97617 1 1 1 16624 8084 1 9-tridecynoic acid 13035 1 1 1 18988 1 1 Acexamic Acid 1 1 1 25906 1 1 11924 Adenine 1 1 32768 66204 95278 1 38553 aminocaproic acid 1 1 1 1 64932 1 71880 C10 H20 N4 137806 1 133306 1 1 59111 1 C13 H30 N5 O 1 15968 1 1 15464 14493 1 C16 H23 N2 O3 1 1 1 1 1 1 16408 C17 H35 N O3 1 5227 5980 1 1 7135 41757 C17 H38 N20 O2 1 9004 1 12956 1 1 10633 C18 H38 O5 59239 37749 1 1 15538 7668 8470 C19 H25 N2 S 15242 1 1 1 1 8098 1 C19 H41 N 7249 1 1 8760 1 1 6736 C22 H44 N3 O4 1 5352 1 1 1 1 1 C23 H52 N4 O12 1 8050 7801 10025 1 1 1 C24 H2 N O23 1 81387 1 83790 1 1 28189 C39 H77 N4 O4 S 1 1 5297 14184 1 1 1 C9 H20 N2 O 1 18574 26575 1 1 1 34047 cis-Zeatin +1.5618463 1 1 1 5992 27872 36558 21900 Dihydroxycarteolol M2 +2.7813077 1 1 1 1 1 7989 5735 Di-n-propylphthalate +8.018231 1 1 1 1 1 1 1 GlcCer(d18:2/20:0) 1 1 8832 10751 15898 8508 1 I-Urobilin +1.4405385 5394 1 23787 1 157629 1 147654 L-Alanine 34496 1 1 79601 42527 1 48343 m-Aminophenol 1 47188 1 1 1 1 1 Mequitazine +3.7178462 6008 1 14208 8520 11423 1 57433 Mescaline 18426 1 1 1 35874 1 58035 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 5809 1 1 1 16454 1 1 MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol 1 8536 1 1 1 1 1 N-(Carboxymethyl)-D-alanine 1 101546 1 1 1 1 83688 N-Acetylimidazole 1 1 131426 1 1 1 76859 THTC 1 1 1 1 28233 1 1 Trichostatin A 11250 1 1 1 30042 1 20856 Trimethylaminoacetone 26062 36390 1 30878 1 1 17164 11-lauroleic acid 1 15280 1 1 1 1 1 1201.3254@1.1040834 16405 1 13244 12833 1 8958 13834 1293.3529@1.01225 1 1 1 1 1 1 1 2'-Deoxyuridine +7.0474167 1 1 47237 1 20699 1 1 420.7537@5.5705833 52717 1 1 33020 1 1 1 485.4074@1.09175 1 9598 1 1 1 1 5018 494.2579@1.1080002 1 1 6266 1 1 1 1 612.1576@1.0251667 44177 7652 1 11261 1 1 1 9,10-epoxy-13-hydroxy-11-octadecenoic acid 1 1 1 1 6584 8739 1 939.8119@5.691583 12612 1 1 1 11911 1 1 aminocaproic acid +6.4613338 1 17261 1 1 1 15465 1 Anthranilic acid +6.9264164 1 1 42838 25170 15878 99828 105848 C12 H25 N5 S 1 1 7319 1 10366 1 7049 C15 H29 N O2 1 1 1 1 23690 11921 1 C17 H13 N2 19780 1 1 8111 1 1 17444 C17 H22 N O2 9596 1 1 1 1 20264 1 C17 H43 N16 O7 1 82034 1 24435 1 1 69672 C21 H2 N2 O21 S 71641 1 1 17084 1 1 31772 C22 H4 N3 O24 44673 1 1 97003 1 1 55881 C22 H47 N O12 120215 46327 1 1 1 1 46729 C26 H55 N O14 173109 70573 6884 30058 1 1 1 C26 H6 N O24 137228 21568 1 1 1 1 46870 C27 H39 N3 O2 S3 1 1 1 1 9649 1 9717 C28 H52 N15 O 12367 1 13595 1 1 1 9726 C3 H2 Cl2 N4 O S2 1 1 1 1 1 10319 1 C32 H40 N5 O 1 1 1 1 6354 1 13311 C32 H67 N O17 148643 44134 21788 77080 1 1 40763 C36 H23 Cl N O2 1 1 1 1 1 1 1 C46 H88 Cl N3 O3 1 1 8023 1 14336 1 7571 C48 H78 O7 1 1 1 1 46188 1 11367 C53 H26 N10 O2 36551 1 12981 1 35170 14093 1 Chaksine 8825 1 1 7699 1 1 11106 Diphenylcarbazide +1.5233334 1 28494 1 1 1 8791 1 Glycyl-L-leucine 7346 1 7483 1 13709 1 14667 Isodomoic acid A 23867 1 12646 6537 25985 1 72792 Leupeptin +1.2569166 9937 1 1 5350 6040 1 1 L-prolyl-L-proline 1 17290 1 1 13734 1 1 Lys Arg Ile 14705 1 1 1 16984 1 1 Lys Phe Gln +1.32425 1 1 6285 1 39122 1 17320 Magnoshinin 1 1 301875 279917 292080 202248 327687 MG(18:1(9Z)/0:0/0:0) 1 1 1 1 1 8866 8380 N-stearoyl tyrosine 1 20723 1 1 1 1 8073 para-Benzoquinone dioxime +6.0573335 9871 1 1 1 13658 1 1 PI(12:0/12:0) 227479 1 29411 40439 1 1 1 PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 21737 1 5382 PI(22:1(11Z)/0:0) +7.175916 385694 166843 1 1 1 1 77492 p-Lactophenetide +6.45775 1 1 1 1 1 1 1 Propoxur 1 1 1 1 1 1 1 Purpureacin-1 11015 10855 1 1 1 1 1 Retronecine 1 1 252772 44854 48521 1 24433 Sethoxydim 24564 1 1 9875 1 1 10726 tachysterol3 14655 1 8378 1 8608 1 1 Tauroursocholic acid 1 61184 1 1 1 1 38870 THA 54613 1 1 58188 1 1 73611 TyrMe-Nap-OH 1 1 1 1 1 1 9140 ZK118182 isopropyl ester 1 1 1 8752 10994 7546 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.838182 1 1 1 1 295727 1 29907 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol 1 17374 6189 1 1 1 1 (R)-Flurbiprofen 14163 1 10167 1 9792 1 1 ?-PHENYL-gamma-Aminobutyric Acid +6.8130007 1 1 1 1 1 1 1 10-(beta-Dimethylaminopropionyl)phenothiazine 1 20714 16834 1 1 1 1 15-Oxo-5?-cholan-24-oic Acid +1.336 1 1 1 1 12271 1 5768 1-Aminocyclohexanecarboxylic acid 49451 1 30312 1 1 1 1 1-Naphthylamine 14533 1 1 84988 58652 1 1 24-hydroxy-10Z-tetracosenoic acid 1 8670 5784 1 1 1 1 35-aminobacteriohopane-32,33,34-triol 6283 5830 5686 1 1 1 1 3-Acetamidopropanal 1 1 1 1 1 48805 1 3-Isopropylcatechol 1 1 21789 1 1 1 1 5(6)-EpETrE-EA 1 8536 7873 1 1 1 1 5beta-Chola-3,8(14),11-trien-24-oic Acid 22994 1 1 1 1 1 10801 605.864@6.7756367 1 1 1 15626 1 1 41646 8-Hydroxyadenine +3.9255457 1 1 1 1 1 1 14441 9-undecynoic acid 8145 12438 1 1 1 1 1 all-trans-hexaprenyl diphosphate 25461 1 1 1 1 1 14403 A-Norpregn-3(5)-ene-2,20-dione 23558 1 17092 1 1 1 1 C10 H22 O5 1 5978 1 7959 1 1 1 C13 H23 N O2 1 45149 1 1 45636 1 1 C15 H6 N5 O16 81957 28456 1 1 1 1 1 C16 H39 N11 O7 1 1 1 47050 1 1 1 C19 H2 N O22 S 119938 95370 1 1 1 1 118418 C19 H39 N8 1 1 5542 5233 6835 1 1 C23 H29 N19 O8 S2 1 1 1 1 1 1 1 C26 H55 N O14 +6.865364 553926 199322 1 57228 1 1 1 C27 H47 N8 O3 1 1 1 1 1 1 1 C28 H51 Cl N2 O4 S 10172 1 1 1 33651 1 6320 C29 H23 N O S2 1 1 1 6558 9009 1 1 C31 H59 N O9 1 22581 1 5226 1 1 1 C38 H77 N O S2 6146 9461 1 1 5264 6599 1 C45 H51 N26 O 1 5621 8421 5234 1 5614 5972 C6 H7 N O5 S 1 1 1 1 12015 1 19141 CAY10621 1 1 1 12299 12820 1 1 Debromoaplysiatoxin 1 1 1 1 36543 1 18990 DMPO +6.4671817 1 1 37987 918588 472713 1 1981192 Ethyl 3-(N-butylacetamido)propionate 1 1 8317 8269 1 1 1 Evadol 17333 1 1 29139 29970 1 1 Gentamicin C1a +3.549727 40429 25253 1 1 1 1 1 Gliquidone +1.8444546 1 1 1 1 33540 1 11023 L-Adrenaline 1 1 1 1 25548 1 80800 Leu Ala 1 1 9017 1 1 11266 10802 L-Prolinamide 1 1 1 1 1 1 1 Lys Lys Lys 6668 1 1 1 1 1 1 Mequitazine +3.0796363 7614 1 14644 11751 1 1 88354 Multifidol 1 1 6132 1 1 6255 6897 O-butanoyl-carnitine 1 1 1 1 13154 1 1 PE(9:0/9:0)[U] 84663 25841 1 1 1 1 38330 Perindoprilat lactam A 1 1 1 1 1 1 1 Phenyl glucuronide 1 5788 1 1 11277 1 12620 PI(22:1(11Z)/0:0) 103889 1 1 1 1 1 48062 PS(19:0/0:0) 1 68959 1 9546 1 1 60801 Trichostatin A +6.2479997 15283 1 10531 1 1 1 30312 Tyr Thr Lys 65633 42859 1 1 1 1 35328 (-)-Kanshone A 1 1 1 1 1 1 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid 1 1 1 1 11583 1 38129 1000.2793@1.0093 1 1 1 9415 1 1 1 1056.2844@1.0370001 21905 1 1 1 17647 1 1 1074.2981@1.0069001 1 1 1 1 1 1 1 11(R)-HETE 6508 1 1 1 1 1 1 123.0173@7.2527 1 1 1 46670 1 1 1 17-Epiestriol +6.6743994 1 1 1 1 1 1 1 1-Phenylbiguanide 1 1 1 1 117110 105992 1 2,3-dinor Thromboxane B1 7998 1 1 1 1 23453 1 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +7.501401 16151 33002 10206 1 1 1 1 2R-aminoheptanoic acid +6.4694 1 116799 408033 1 123633 1 1 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid 9606 1 1 28632 1 1 1 3-Buten-1-amine +5.4347005 32780 1 24647 1 1 1 1 3-hydroxy-dodecanedioic acid +1.1628001 1 1 1 1 13170 18901 1 3-Hydroxyisovalerylcarnitine +1.3431001 1 13871 1 8224 8392 8723 1 3-Methylorsellinic Acid 1 1 1 1 8934 1 1 4-(Trimethylammonio)but-2-enoate +6.1977997 1 1 1 1 1 1 1 423.3561@1.2616999 1 9325 1 1 1 1 1 487.351@1.2615999 1 1 1 6389 1 1 1 4-Aminomethylindole 1 1 1 1 1 1 1 4-Dimethylamino-L-phenylalanine 1 1 197183 56392 1 1 1 4-Hydroxy-2-quinolone +1.6017001 1 8932 20694 1 9784 1 1 4-Hydroxylevamisole Glucuronide 1 1 5338 1 1 6128 1 4-PIOL 1 1 1 1 24021 1 40195 561.8378@6.5539002 1 1 1 1 1 1 37553 7-Tridecenoic acid; C13:1n-6 7942 1 1 7035 10300 1 1 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) 1 1 1 1 1 1 1 Ala Asn Asn 1 1 7857 1 1 1 9120 Allopumiliotoxin 267A 1 11678 1 1 1 8949 7033 alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone 1 1 1 9312 1 1 12372 Ammodendrine +7.22 13440 1 67982 1 1 1 15010 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +1.6074 1 10783 1 1 1 1 11091 Benzyloxyphenylisoserine Methylester 1 1 21531 1 1 1 1 C10 H21 N O4 1 6763 10096 1 1 1 1 C11 H19 N5 O3 1 11324 8467 1 9671 1 1 C16 H22 N2 O4 +3.5173001 8627 1 10281 1 1 1 23209 C17 H31 N5 1 1 1 1 6405 1 11869 C17 H43 N16 O7 +6.7519007 582971 147030 1 37040 1 1 1 C19 H41 N6 O8 11845 1 1 1 16149 1 1 C21 H2 N2 O21 S +7.0801 290535 1 1 1 1 1 58997 C21 H51 N21 O4 S 83986 1 1 44020 1 1 1 C22 H11 N10 O2 1 1 1 1 1 1 1 C22 H43 N4 O 1 1 1 1 1 5605 8382 C24 H41 N8 O 6469 24257 1 1 5348 1 1 C25 H49 Cl N O5 12327 1 1 14250 1 1 1 C25 H52 O S2 1 1 1 10641 1 6752 10549 C27 H53 N8 O10 +7.0788994 518934 1 18708 1 1 1 1 C32 H24 N9 O S2 1 1 1 1 1 1 1 C32 H44 N4 O4 +4.4172 15054 1 1 1 1 1 1 C33 H50 N27 O3 7404 1 1 7338 1 1 1 C36 H57 N29 O 7844 1 1 8060 1 1 1 C6 H12 O3 S 1 1 1 1 1 14384 1 C8 H16 O2 S 1 1 6620 1 1 1 1 DIBOA 1 39631 1 1 1 1 5995 Dihydroxycarteolol M2 +3.3627002 1 1 1 1 1 1 1 Dihydroxycarteolol M2 +6.4651003 1 1 1 1 1 1 1 Dihydroxymelphalan 1 1 1 1 1 1 1 Dimethylaminoethyl reserpilinate +1.4954 1 1 1 1 104934 7762 50386 Ethambutol aldehyde 1 174362 69513 1 37639 1 1 Gabapentin 34289 35569 1 1 1 1 1 Gliquidone +1.6873001 1 1 1 1 19273 1 53532 Hexanoylglycine 1 1 13337 1 1 1 1 Hypericin 1 1 1 1 6721 1 1 Isobutyrylglycine 1 28970 40161 1 1 1 31285 Isonicotineamide 166437 19092 1 1 63376 19562 1 Istamycin AO 62808 29836 1 1 1 1 17198 Juvabione +6.4171996 1 1 1 1 1 1 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.613 1 16991 1 1 1 1 1 L-isoleucyl-L-proline +8.3212 1 1 1 22349 2430471 1 1 Lyngbyatoxin 14615 1 1 1 1 1 1 Lys Thr Tyr 21046 14790 1 1 1 1 14444 Melibiose 1 1 1 15822 1 1 11460 Methyldopexamine sulfate +1.4518001 1 1 11551 1 75936 1 105037 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1 1 1 1 1 5246 11008 N(alpha)-Benzyloxycarbonyl-L-leucine 1 1 1 1 1 1 1 N-decanoyl-L-Homoserine lactone 1 13429 1 1 11694 1 1 N-palmitoyl tyrosine 1 1 1 23783 1 1 1 Pederin 11207 1 1 1 1 1 1 Phencyclidine 1 1 15855 18545 1 1 1 Piperidione +1.1708 39712 30700 1 17099 37711 13503 1 p-Lactophenetide 1 1 1 1 12946 1 1 p-Lactophenetide +6.3553 1 16773 1 1 1 1 1 Pro Ser Gly 1 1 1 1 1 1 1 Promecarb 1 1 1 1 1 21646 1 S-2-Octenoyl CoA 29525 1 11611 1 26075 12878 17778 Trimethylolpropane triacrylate 12857 10363 14942 5913 1 1 5653 Tyr Leu 1 1 1 1 1 1 1 Val Asp Gly 1 1 1 1 1 1 1 Val Tyr His 1 1 14889 1 24790 1 24329 Volicitin 1 5528 1 5344 1 1 1 VPGPR Enterostatin 56430 1 1 1 1 1 29498 W123 +1.3951 1 1 1 1 1 40195 1 (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid 6054 1 1 7503 1 15059 1 (3-Phenylpropionyl)glycine methyl ester 1 1 1 1 1 9007 1 (S)-ATPA 1 33081 1 1 1 1 1 ?-PHENYL-gamma-Aminobutyric Acid +1.4653333 1 1 159579 1 13838 1 19465 1,1,2-Triphenylpropane 1 1 1 1 15213 1 12738 1054.2894@1.0408889 1 34698 22947 27821 1 1 30388 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one +1.1287777 9589 1 7382 1 1 1 1 2,4,7-tridecatrienal 1 1 1 1 9529 7611 1 2,5-Xylidine 1 1 1 1 1 1 1 241.2594@6.428889 16849 1 14016 1 11752 1 1 2-Amino-2-methyl-1-propanol +1.5301111 17662 22943 1 32490 1 1 21830 2-Ethyl-2-methyl-3-hydroxysuccinimide 1 1 36679 1 11485 1 15095 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- 1 1 1 1 1 1 1 2-methyl-hexanoic acid 1 10970 18804 1 1 1 1 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid 1 1 1 1 8333 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid 1 1 1 1 28294 1 9177 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid 1 1 1 33129 1 1 29967 3-Buten-1-amine +6.5351114 26360 1 36745 1 1 1 1 3-Hydroxyanthranilic acid 1 20740 1 1 1 1 1 3-Methylbutanamine 40296 1 1 1 1 64758 29862 3-oxo-nonanoic acid 1 1 1 1 1 1 1 4,7-dioxo-octanoic acid 63921 1 1 1 52996 1 1 444.7431@5.702555 14214 1 1 1 1 1 1 4-Heptyloxyphenol +1.2421111 1 1 1 1 1 1 1 4-Nitrotoluene 27876 1 1 1 1 1 1 4-Vinylcyclohexene +1.3033333 1 17077 1 1 1 1 1 526.6541@7.678556 1 1 1 104426 1 1 1 539.8248@6.458778 1 31605 1 1 1 1 25831 570.6803@7.960111 1 1 13705 61297 1 1 1 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +7.284889 1 1 30800 59087 1 1 1 7-Methylxanthine 1 29152 1 1 25578 1 1 8,11,14-Nonadecatriynoic acid 1 1 1 1 21332 1 33324 9R,10S,18-trihydroxy-stearic acid 29043 1 1 1 1 7639 1 all-trans-Dehydroretinal 1 1 1 1 11117 1 7316 Anhalonidine +4.718778 9541 79927 1 44787 10406 1 1 Aprobarbital 1 8333 1 1 1 1 1 Arene oxide 1 1 19497 27838 1 1 1 Arg Asp Lys 1 1 1 1 1 1 8551 Artoindonesianin B 1 1 1 1 58686 1 10257 Avermectin A1a monosaccharide +7.571001 68336 9845 1 17138 1 1 14491 Azoprocarbazine 1 1 11249 7629 1 1 1 C10 H10 N6 1 1 1 13652 1 1 16515 C10 H22 N2 O 1 42806 31890 1 1 1 1 C11 H12 N4 O 1 1 1 1 1 1 1 C11 H25 N3 O 1 1 75340 1 31442 1 1 C13 H16 1 1 14931 12766 19768 10482 1 C16 H34 O9 666057 1 1 1 1 1 1 C16 H6 N O14 S 39026 1 1 1 1 1 1 C17 H37 N +4.119111 1 1 1 1 10755 1 8141 C20 H41 N8 O2 6158 1 1 1 1 1 1 C20 H42 O5 10989 58446 1 1 1 1 1 C23 H21 N20 O5 S 1 1 1 1 1 1 1 C25 H27 N10 O 5084 1 1 1 9069 1 9191 C26 H39 N5 O2 S4 1 1 1 1 1 1 1 C27 H37 N16 O2 S4 1 1 1 1 1 1 1 C27 H43 N22 O 14927 6735 1 1 1 1 5123 C28 H24 N26 O5 S 1 1 1 1 1 1 1 C33 H54 N10 O2 1 5460 9514 6477 1 8154 1 C35 H60 N19 1 1 12023 11489 11863 5978 1 C40 H38 N5 O2 1 1 7512 1 1 1 7603 C42 H87 N4 S2 1 9447 1 1 1 1 1 C43 H54 1 1 7653 1 1 1 1 C48 H80 O10 1 1 1 1 1 1 93245 C8 H18 N2 O2 1 17528 1 1 17974 1 1 C8 H2 Cl2 N S2 1 1 1 13136 1 1 1 C9 H22 N8 O2 S 1 1 1 1 1 1 17480 cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol 43875 1 14924 1 1 1 1 Coniine +9.128111 1 27840 1 1 76099 1 1 Corrinoid 1 1 1 8993 1 1 1 DG(22:0/14:0/0:0) 6414 6081 5855 1 1 1 1 Emtricitabine 1 1 1 1 1 1 16474 GDP-D-glycero-alpha-D-manno-heptose 1 1 1 1 1 1 1 Indicumenone +1.2546666 1 7884 1 10898 1 1 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine 1 5520 1 1 1 1 1 Lanceotoxin A 1 1 1 1 13283 1 99177 Lentiginosine +1.603111 1 1 1 1 1 1 1 Leu Ala +6.465889 1 1 32514 1 23179 1 1 lithocholic acid sulfate 49771 1 1 1 1 1 1 Lys Gly 1 1 1 1 1 1 1 MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, +1.4843333 1 1 1 1 15545 1 12182 Musk ambrette 1 1 1 1 1 1 1 Mycobactin S 1 5218 1 14148 1 1 1 Mycosporine 1 1 1 9754 1 1 49860 Narcissidine 1 10466 1 1 1 7608 1 Neosakuranin 1 5376 1 1 1 5284 1 N-methylundec-10-enamide +1.1404444 1 1 29001 1 1 30095 1 N-stearoyl tyrosine +4.9166665 1 12760 1 1 1 1 1 ortho-Aminoazotoluene 1 15084 10356 1 1 1 1 PE(18:3(9Z,12Z,15Z)/14:0) 24077 1 1 1 1 1 1 Pikromycin 1 1 1 1 1 1 1 Pirbuterol 1 1 1 77784 1 1 62431 Pro Ser Gly +6.4748883 1 1 1 1 1 1 1 Procaterol 1 1 1 1 7849 1 14064 PS(P-16:0/17:2(9Z,12Z)) 1 1 1 1 1 1 1 Sophoranone 1 1 1 1 6249 1 1 Styrene 1 1 1 118066 33080 1 1 Tenovin-6 119993 66357 1 1 1 1 49344 Tricaine +6.3742223 1 1 1 1 1 1 1 Ursodeoxycholic acid 3-sulfate +1.1235557 21755 1 1 1 14944 1 1 Val Leu 1 1 1 1 1 1 1 Val Lys +9.32589 16028 1 1 24010 1 1 1 (+)-3-hydroxy pelargonic acid +4.8395 1 1 1 1 1 1 1 (+)-trans-allethrin 1 1 1 1 1 1 1 (2R)-2-Hydroxy-2-methylbutanenitrile +6.33775 1 1 38316 1 29146 1 1 (2S,5S)-trans-Carboxymethylproline 1 15421 1 1 1 1 1 (E)-2-Butenyl-4-methyl-threonine 1 1 1 1 15203 1 1 (S)-Piperazine-2-carboxylic acid 1 1 1 1 43600 1 1 1,2-O-Diacetylzephyranthine +6.27975 1 1 1 1 1 1 1 10,12-Tetradecadiene-4,6-diynoic acid, (E,E)- 1 1 1 1 13016 1 9618 1057.263@1.0095 1 1 1 1 1 1 1 1130.3062@1.052 1 1 1 9144 1 6830 1 12-HETE-GABA 13777 11669 18525 1 1 1 1 12S-acetoxy-punaglandin 5 1 1 1 9241 1 1 1 1367.375@1.0212499 1 1 1 1 1 1 1 1-Methylhypoxanthine 1 1 1 8752 15594 1 15894 2,3,5-Trimethacarb +6.6637497 1 1 1 1 1 1 1 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid 1 1 1 1 1 1 1 24-hydroxy-10Z-tetracosenoic acid +4.199875 5696 1 1 1 7126 1 1 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +2.394625 1 1 1 6070 13886 1 1 2E,4E,8Z,10E-dodecatetraenoic acid 1 1 22144 39708 1 1 1 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +6.9265003 1 1 1 1 1 1 1 2-Hydroxypyridine 1 1 1 1 1 1 1 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol 1 1 1 1 9992 1 1 3,4,5-Trimethoxybenzoic acid 1 1 1 1 1 1 1 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.6846249 1 1 1 1 1 1 16990 398.7411@5.4255 61068 28243 1 27764 1 1 1 437.7749@6.08725 1 1 1 1 1 1 1 473.3689@1.14675 1 5716 1 15119 1 1 1 4-Dimethylamino-L-phenylalanine +6.6573753 1 1 1 1 1 1 1 4-Dimethylamino-L-phenylalanine +7.8358746 1 1 1 1 1 1 1 4-keto palmitic acid 1 1 1 9617 1 1 1 525.8273@6.54525 1 1 1 1 1 1 1 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.688125 1 1 1 1 1 1 16878 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid 1 1 1 1 121743 1 1 6-Oxocineole 1 1 1 10404 1 23290 1 708.0652@2.284 1 1 1 1 1 1 41956 740.1875@1.0185001 1 1 1 1 1 1 1 8Z-heptadecenoic acid 1 9562 1 1 1 1 1 9-OxoOTrE 1 1 1 1 15824 1 16434 Acebutolol 1 1 1 1 1 1 1 Amino acid(Arg-) 1 1 1 1 106210 1 40366 Anopterine 1 1 6406 1 1 1 1 Argininic acid 1 1 44443 1 1 30617 62283 Atorvastatin 1 1 1 1 1 1 9973 Bestatin +6.386 1 1 1 1 1 1 1 Butopyronoxyl +1.6455001 1 29589 1 1 1 1 1 C10 H12 N7 O 1 1 1 1 1 11011 1 C11 H18 1 1 1 16434 1 1 1 C11 H26 N3 O2 1 1 1 1 5578 1 1 C13 H27 N3 O2 1 1 31444 1 18369 1 1 C14 H25 N3 O3 1 9718 1 1 1 11949 1 C15 H41 N8 O S 1 12114 1 1 1 6725 1 C17 H29 N5 O 1 1 1 15313 1 1 1 C17 H31 Cl3 N6 O16 S +2.326625 1 1 1 1 1 72010 1 C19 H35 N15 O 1 1 1 1 1 1 7783 C19 H47 N16 O8 +6.882125 153842 77474 1 36069 1 1 1 C23 H12 N4 O24 S 32991 1 1 56517 1 1 1 C23 H2 N O17 S2 1 1 1 1 1 1 1 C23 H53 N4 O13 1 1 1 1 1 1 1 C24 H45 N O 1 1 1 1 1 1 1 C24 H8 N3 O25 75191 27305 1 1 1 1 1 C26 H53 N8 O10 1 1 1 1 1 1 1 C28 H49 Cl N5 O 1 1 1 1 1 1 1 C28 H57 N8 O11 1 1 1 1 1 1 1 C29 H57 N8 O11 312741 1 1 1 1 1 1 C3 H2 Cl2 N4 O S2 +2.378 1 1 1 5023 1 5621 1 C30 H46 N4 O7 1 1 1 1 1 1 13627 C30 H61 N8 O12 1 1 1 1 1 1 1 C30 H63 N O16 1 43008 37085 1 8174 1 1 C32 H44 N4 O4 1 1 1 1 1 1 1 C37 H41 N3 O2 14012 8409 1 1 1 1 7517 C44 H41 N17 O3 S4 1 1 1 1 12730 1 1 C48 H32 N20 O2 S2 1 1 1 1 1 1 1 C48 H78 O9 1 1 1 1 1 1 10677 C52 H38 Cl N3 O4 1 1 1 1 1 1 1 C9 H14 1 1 1 14921 11731 1 1 C9 H20 N2 O +5.5988746 1 257829 168835 1 1 1 94047 Carboxyspermidine 1 1 1 16465 1 1 25106 Chivosazole A 1 1 1 1 1 1 9449 Choline sulfate 1 1 1 67393 39292 1 1 Denticulaflavonol 1 1 5092 1 1 1 1 Deoxycytidine 1 1 1 1 1 1 1 Dihydrozeatin 1 15949 1 1 1 1 12351 Dimebolin 1 1 1 1 1 1 1 Enigmol 1 11617 1 1 9597 1 1 Fagomine +6.5762496 28865 1 1 671282 1 1 808951 Gentamicin C1a +3.491875 1 47783 1 1 1 1 1 Gly Phe 1 1 1 1 1 1 1 Gly Pro Ala 1 1 1 1 1 1 1 Hexanoylglycine +6.257875 1 1 1 1 1 1 1 Isouron 36647 1 134146 30769 1 1 122656 Kukoamine D 1 1 1 1 1 1 1 Leu Ala +7.3465 1 1 1 23843 1 1 48713 Limonene-1,2-epoxide 1 1 1 1 1 20226 34238 L-isoleucyl-L-proline 1 1 1 1 27582 1 10959 Lithocholate 3-O-glucuronide 1 1 1 1 1 1 1 Mesobilirubinogen +1.4195 1 1 23043 1 1 7640 1 Metabutethamine +6.25125 1 1 1 1 1 1 1 Metalaxyl +6.623 1 1 1 1 1 1 1 Methsuximide 1 1 1 1 1 1 1 Muscimol +5.958375 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +3.506 1 1 1 1 16153 1 16977 N-Methylanthranilic Acid 1 1 1 1 1 1 1 N-stearoyl proline 1 1 9993 1 1 1 1 para-Cresidine 1 1 1 1 1 1 1 Picolinic acid +6.5986247 1 1 58094 1 53111 1 39372 Piperidione 37052 1 1 30229 1 1 1 PS(O-20:0/0:0) +6.6311255 461535 1 1 26424 1 1 1 Pyroquilon 1 1 1 1 1 1 1 Quinagolide 5839 1 1 1 15030 1 1 Soraphen O 1 1 1 1 8708 8866 1 Taurine 1 1 1 23411 149824 1 1 THTC +3.40475 1 1 1 1 1 1 11333 Tricaine +7.961625 1 1 1 1 1 1 1 Tropine 1 8748 1 1 1 1 1 Tyr Leu +6.7387505 1 1 1 1 1 1 1 Tyr Leu +7.7433753 1 26139 17352 1 1 1 1 Undecylprodigiosin 1 1 1 1 1 1 1 (-)-Hygroline 1 1 25622 1 1 1 38752 (2-Naphthyl)methanol +1.33 1 21365 1 1 1 1 1 1,2-O-Diacetylzephyranthine 1 1 1 1 1 1 1 1007.8002@5.694572 10877 1 1 1 9540 1 1 1075.7867@5.6952853 1 1 1 1 1 9081 1 10-dodecynoic acid 1 1 1 1 1 1 1 1129.2916@1.0228571 1 1 1 1 1 1 1 1143.7743@5.6945715 1 8530 1 1 8684 8505 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.1934286 8344 1 1 1 1 1 1 12S-hydroxy-16-heptadecynoic acid 1 1 1 6607 1 1 1 13,14-epoxy Fluprostenol Isopropyl Ester 1 7028 1 1 1 1 1 17-Epiestriol 1 1 1 1 1 1 1 195.1473@1.7088572 1 1 1 1 1 8013 1 1a,1b-dihomo-PGE1 1 1 1 1 1 1 1 1a,1b-dihomo-PGE1 +1.1812857 1 1 1 1 1 1 1 2,6-Diamino-4-nitrotoluene 1 1 88139 1 1 1 1 208.1728@1.1417143 1 1 1 1 52080 26882 1 2-Amino-5-oxohexanoate +6.7047143 1 1 1 1 1 7322 1 2E,4E,8Z,10E-dodecatetraenoic acid +1.2168571 1 1 1 20010 1 1 1 2-methylbutanal oxime +5.7497144 1 1 1 1 1 1 1 2-Pyridylethanol +5.4207144 1 1 1 1 1 1 1 2-Pyridylethanol +5.8159995 1 1 1 1 1 1 1 3-(N-Nitrosomethylamino)propionitrile 1 1 60839 1 227132 1 5037809 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.3784286 1 1 1 1 1 1 1 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid 1 1 1 1 11179 1 1 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.8387144 1 1 1 1 33861 1 1 304.1131@1.5714285 7393 1 1 1 1 8879 1 3-Amino-?-pinene 1 14067 1 1 12046 1 1 3-Hydroxybiphenyl +4.5870004 1 1 1 1 1 1 1 428.7594@6.0831428 1 1 1 1 1 1 1 464.7799@5.8475714 24640 1 1 27425 1 1 1 4-Guanidino-1-butanol +6.732857 1 1 1 138548 28197 1 293193 5?-Cyprinolsulfate 1 1 1 1 1 1 1 583.8508@6.6655707 92005 38084 1 1 1 1 36214 5-Azacytidine 1 1 1 1 1 1 1 655.219@1.0305713 1 1 1 1 1 1 1 7-Sulfocholic acid 6855 1 1 5913 1 1 1 8-Hydroxy-7-methylguanine 1 36156 1 1 34493 1 1 8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside) 1 1 1 1 1 1 1 8-Isoquinoline methanamine 1 1 1 1 1 1 1 8-methylcaffeine +6.0638576 1 1 1 1 1 1 1 981.2629@1.0152857 1 1 1 1 1 1 1 Ala Pro 1 26921 1 1 1 1 1 Anthranilic acid 1 1 1 25709 1 1 1 Arbutin 1 5803 1 1 1 1 1 Bellendine 1 1 1 1 1 1 1 Bestatin +6.438714 1 1 1 1 1 1 1 Butopyronoxyl 1 1 1 1 1 1 1 C11 H13 N O5 1 51473 1 1 1 1 1 C11 H13 O2 S2 1 1 1 1 1 1 6739 C11 H20 N2 O4 1 1 1 124470 320043 1 1 C11 H22 N2 O2 +2.026 1 15714 17773 1 10193 1 1 C15 H23 N O6 1 1 1 1 1 14612 1 C15 H27 N O2 1 1 28422 1 36037 11286 1 C15 H33 N6 O6 1 1 1 1 1 1 1 C16 H14 N O21 23702 1 7199 1 1 1 1 C16 H18 N9 1 1 1 1 1 1 16848 C17 H18 N6 5335 1 5672 1 1 1 12729 C17 H22 N O 1 1 1 1 1 1 1 C17 H43 N7 O3 1 20553 1 1 14434 1 1 C18 H29 N O2 1 1 1 1 6312 1 1 C19 H41 N8 S2 1 1 1 1 1 1 10239 C20 H42 O4 1 17481 1 11039 1 1 1 C21 H39 N15 O2 1 1 1 1 1 1 8375 C21 H41 N5 1 1 1 1 6969 1 1 C22 H45 N8 O3 1 8093 1 1 1 1 1 C23 H42 Cl N2 1 1 1 1 1 1 6902 C23 H43 N8 1 1 1 1 1 9226 1 C23 H47 N8 O2 1 28401 1 1 1 1 1 C24 H35 1 1 13488 1 1 1 12735 C24 H47 N O +1.1307143 1 1 8924 1 5998 1 1 C25 H45 N12 1 5537 1 1 1 1 1 C25 H51 N8 O3 1 18822 1 1 1 1 1 C26 H2 N2 O27 S2 +5.7047143 1 1 1 1 1 29992 1 C30 H59 N S2 1 1 5879 1 1 1 1 C35 H52 N S2 6974 1 1 1 1 1 1 C35 O25 S 14127 13082 1 1 1 9315 12792 C40 H33 N15 O S3 1 1 1 1 1 1 15167 C41 H63 N5 1 1 1 6004 1 1 1 C41 H77 N11 O 1 11613 1 1 5358 1 1 C47 H72 N7 O3 1 1 1 1 5194 1 5339 C48 H20 Cl N7 O 1 1 1 1 5450 1 1 C5 H6 O 71186 1 1 124851 1 1 304875 C6 H10 1 1 13488 1 1 1 5704 C8 H2 N O6 S 1 28016 1 1 1 1 1 C9 H18 N2 17894 14550 1 1 16389 1 20786 Clofibrate 1 7366 1 1 1 1 5579 Coprine 1 9183 1 1 1 1 1 Cytosine 1 1 1 1 1 1 1 Desmethyl fluvoxamine 1 1 1 1 1 1 1 Dimethylaminoethyl reserpilinate 1 1 1 1 1 6846 1 Dioxacarb +1.3212858 1 1 1 1 1 90989 1 Erythroxanthin 1 1 6705 1 1 1 1 Ethyl isobutyl ketone 1 1 1 1 1 1 1 Evasterioside C 1 1 1 14637 11899 1 101543 Grayanotoxin I 14679 1 1 1 1 1 1 Harzianopyridone 1 1 1 1 1 1 1 Hecogenin Acetate 1 1 1 1 1 10622 1 hexadeca-7,11-dien-1-ol 11545 1 1 1 1 1 1 Hydroxyphenoxyethylaminohydroxypropanol 1 1 1 1 1 1 1 Iprovalicarb 1 1 1 1 1 1 1 Isopropenylacetic acid +1.1948572 6420 8005 1 1 1 1 1 L-Adrenaline +3.0802858 1 1 1 1 10158 1 7108 L-Alanine +6.6338573 1 1 28878 1 1 1 1 Lentiginosine 1 1 1 1 1 1 1 Lentiginosine +1.7634287 1 1 1 1 1 1 1 lithocholic acid sulfate +6.186286 36108 1 1 1 1 1 27775 L-Lysine 1 1 1 1 68711 1 1 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate 1 5489 1 1 1 1 1 Methyldopate +7.0251427 1 1 1 1 1 1 1 Methyldopexamine sulfate 1 1 1 1 1 1 1 Mexacarbate 1 1 1 1 1 1 1 N(6)-Methyllysine 1 115576 1 1 1 25042 1 N2-(D-1-Carboxyethyl)-L-lysine 1 1 7877 1 16633 1 1 N-Cyclohexylformamide 1 1 1 953501 1 1 1400545 N-Cyclohexylformamide +6.3184285 1 1.51E+07 1923832 1 1 1 1755754 N-methyl-Gabapentin 1 5544 1 1 1 1 1 N-oleoyl phenylalanine 1 12215 1 1 1 1 1 Noruron 1 1 44733 1 9318 1 1 O-propanoyl-carnitine 1 1 1 1 1 1 1 Otonecine +2.363857 1 1 1 1 1 1 1 Palmitoyl dopamine 1 1 1 1 1 1 1 PE(16:1(9Z)/0:0) 21420 1 1 1 1 1 1 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.655143 31686 1 1 31524 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) 1 1 1 1 1 1 1 PE(9:0/9:0)[U] +6.2961426 1 25270 1 1 1 1 25632 Pentacarboxyl porphyrinogen III 1 1 8546 1 10746 1 1 p-Hydroxynorpseudoephedrine +3.0525715 1 1 1 1 1 10036 27638 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.932143 1 1 1 1 1 1 1 Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside] 1 8584 1 1 1 5745 1 Ricinine 1 17798 26499 45559 1 1 1 Scopolamine N-oxide +2.4082859 1 1 1 1 21063 1 30660 Secnidazole +6.133714 1 1 38454 1 1 6579 1 Supinidine 1 1 1 1 1 15572 1 TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] 7350 1 7459 6323 1 1 1 Thr Leu 1 1 10914 1 16047 1 1 Trolamine +6.057 1 1 14123 1 13459 1 1 Trp Ile 1 1 11067 1 1 1 35028 Val Gly Ile 1 1 11946 1 9233 1 1 Val Val 1 1 1 1 20229 1 12242 Vitamin E succinate(tocopherol succinate) 1 1 1 1 1 7142 1 V-PYRRO/NO 1 1 24210 1 1 1 1 Xanthosine 1 5696 1 1 1 1 1 (-)-Pellotine 1 1 1 1 1 1 1 (+)-7beta-Hydroxy-15-beyeren-19-oic acid 5520 1 1 1 1 1 1 (E)-2-Butenyl-4-methyl-threonine +6.1094995 1 1 1 1 1 1 1 (E)-2-Butenyl-4-methyl-threonine +6.633 1 1 1 1 1 1 1 (S)-b-amino-isobutyric acid 32298 1 1 1 1 1 1 ?-PHENYL-gamma-Aminobutyric Acid 1 1 1 1 1 1 1 1,2-Didecanoyl-sn-glycerol 1 1 1 1 1 1 1 1,5-Naphthalenediamine 1 1 1 1 1 1 1 1057.2736@1.0325 1 7374 5516 5329 1 1 1 109.0012@7.2990003 1 1 1 1 1 1 1 10-nitro,9Z,12Z-octadecadienoic acid 1 1 1 1 1 1 12686 11?-Prostaglandin F1? 1 1 1 12438 1 1 1 12,13-DiHOME 1 1 1 1 1 1 17252 17beta-Methylestra-1,3,5(10)-trien-3-ol 1 1 1 1 1 1 5768 1-Methylhypoxanthine +3.0830002 1 13271 1 1 1 16368 1 1-Pyrroline 1 12612 1 1 11901 1 1 2,4-Diamino-6,7-dimethoxyquinazoline +2.3823335 1 1 41447 1 25886 1 1 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol 1 1 1 1 1 1 1 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +1.8376665 1 1 1 1 10195 1 1 26-Hydroxybrassinolide +1.3845 1 8224 1 1 1 1 1 27-Norcholestanehexol 9581 1 1 1 1 1 1 2-amino-8-oxo-9,10-epoxy-decanoic acid 1 1 1 1 1 1 1 2-Methylindoline 1 1 1 1 1 1 1 2-oxo-tetradecanoic acid 12383 1 1 1 8278 1 1 3-Dehydrocarnitine +6.185 1 1 11177 1 1 1 1 3'-dihydroxyflurbiprofen 1 1 24294 1 17307 1 1 4,8 dimethylnonanoyl carnitine 5393 1 1 1 1 1 1 415.7616@5.9366665 1 1 1 1 1 1 1 459.7881@6.200833 1 1 1 1 1 1 1 481.8011@6.315333 1 1 1 1 1 1 1 4-Dimethylamino-L-phenylalanine +4.039667 1 1 1 1 1 1 1 4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide 1 1 1 1 13201 1 1 503.8142@6.4303336 1 1 1 1 1 1 1 517.8115@6.4086666 116378 1 1 1 1 1 1 517.8116@6.3291664 58708 16107 1 1 1 1 24481 530.8195@6.3286667 5012 1 1 14826 1 1 1 535.1578@1.0271666 1 1 11506 1 77785 1 21842 547.8405@6.6576667 1 1 1 1 1 1 1 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.8381667 1 1 1 1 34256 1 1 5-Hydroxy-3,4-dihydrocarbostyryl +3.5035 1 1 1 1 1 1 10089 605.8639@6.8696666 1 112863 1 1 1 1 1 666.1688@1.02 1 1 1 1 1 1 1 710.0619@2.2053335 13917 1 1 1 1 1 1 791.6634@1.0201666 1 1 1 1 1 1 1 7-Oxoheptanoic acid +7.3506665 1 38677 1 1 1 1 25526 871.825@5.6954994 1 1 1 1 1 1 1 8-Epiiridotrial glucoside 1 1 1 1 1 1 1 8-Hydroxyadenine +2.9486666 1 1 1 1 11868 1 1 8-methylcaffeine +1.7191664 1 1 22030 1 1 1 1 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid 1 1 1 16461 1 1 1 9Z-Heptadecenal 1 1 25555 27151 1 1 1 aminocaproic acid +1.2785 1 1 1 1 1 1 1 AminoDHQ 1 1 1 1 1 1 1 Anthopleurine 1 1 1 1 30392 1 1 Benzo[a]pyrene-trans-11,12-dihydrodiol 1 14986 1 1 1 1 1 Biotripyrrin-b 11445 1 1 6373 1 1 10875 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe 1 1 1 1 14198 1 13913 C10 H14 O5 1 1 14609 1 1 1 1 C10 H21 Cl N2 O 1 1 1 1 1 8552 1 C10 H4 Cl N3 O S4 1 1 1 1 1 1 13010 C11 H15 N3 O3 1 1 22804 14369 1 1 11947 C11 H19 N5 O2 +6.490333 1 1 7830 1 16852 1 1 C11 H23 N O4 1 1 1 1 1 1 1 C12 H19 N3 O3 12727 1 45808 12485 1 1 1 C15 N O17 S3 116143 1 1 1 1 1 1 C16 H33 N8 O4 1 1 1 1 1 1 1 C17 H47 N14 O9 1 1 1 1 1 1 1 C18 H Cl2 N O3 S2 1 1 10154 1 1 1 1 C18 O19 S2 293682 92334 1 1 1 1 1 C19 H28 N4 O10 S 1 1 1 1 1 1 32384 C22 H28 N S5 1 1 1 1 1 1 1 C22 H37 N15 O3 9985 6062 1 1 1 1 1 C22 H40 N11 1 1 1 1 1 6835 7972 C22 H52 N26 1 1 1 1 1 1 1 C23 H3 O4 1 1 15364 1 1 1 1 C23 H32 1 1 1 1 1 1 1 C23 H37 N22 5840 1 1 1 1 1 1 C25 H16 N11 O14 30083 1 1 1 1 1 1 C25 H40 N7 O2 19973 1 1 1 1 1 1 C25 H53 N11 O3 1 14099 1 1 1 1 1 C28 H51 Cl N5 O2 1 1 1 1 1 1 1 C28 H52 N13 O10 1 1 1 1 1 1 1 C29 H42 N O3 1 1 1 1 1 1 1 C29 H49 N21 O2 25225 1 1 1 1 1 1 C30 H12 N3 O21 S 1 1 1 1 1 1 1 C30 H50 N2 S 1 1 1 1 8526 1 1 C31 H32 N13 O3 1 1 1 1 1 1 56477 C32 H42 N11 O2 1 1 1 1 1 1 1 C32 H44 N4 O4 +1.4916667 8003 1 1 1 1 1 1 C34 H25 N8 1 1 1 1 1 1 1 C41 H29 N22 O S2 1 1 1 1 1 1 1 C42 H41 N9 O 1 25498 1 1 1 1 1 C45 H26 N20 O2 S 1 1 1 1 1 1 1 C48 H80 O10 +1.8385 1 1 1 1 56302 1 1 C5 H2 N2 O4 S 49716 67207 1 1 1 1 1 C5 H7 N O 1 1 1 47551 1 1 104160 C51 H36 N17 O2 S2 1 1 11701 12797 1 1 1 C55 H61 N9 O2 1 1 1 1 5581 1 1 C57 H67 N O10 1 190537 1 1 1 1 24790 C6 H16 N O4 1 159838 21237 1 1 1 24580 C9 H16 N2 O2 1 1 1 1 1 1 1 C9 H21 N O7 1 1 71424 1 56954 1 1 Capryloylglycine 1 7797 1 1 1 1 1 Cassaidine +1.4556667 10478 1 1 13500 1 1 1 cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside +2.3913333 1 1 1 6338 1 1 1 Cimicifugoside 12553 1 1 1 1 1 1 cis-Zeatin +5.3156667 1 1 1 1 34700 1 1 Cyclopropanecarboxylate 1 1 1 82646 73199 1 1 Cys Lys Asn 1 1 1 1 1 1 32741 d-Dethiobiotin +6.8815002 1 1 1 1 1 1 1 d-Dethiobiotin +7.7555003 1 1 1 1 76280 11427 1 Dihydroxycarteolol M2 1 1 1 1 1 1 7739 Dinoflagellate luciferin 1 1 1 1 10173 1 17821 Erybraedin E 1 1 1 1 1 1 1 Fenuron +4.7846665 1 117985 20796 1 1 1 23640 Feruloylagmatine 1 1 1 1 7250 1 1 Furanodienone 1 1 1 1 1 1 1 Gabaculine +6.205666 1 1 1 1 1 1 1 Gentamicin C1a 1 1 1 1 1 1 1 Gln Ile Glu 1 1 1 1 1 1 1 Halaminol A +3.7841666 1 1 1 11373 1 1 1 Harzianopyridone +7.529 1 1 1 1 1 1 1 Hippurin-1 6658 1 1 1 1 1 7075 His Lys Met 1 1 1 1 1 1 1 His Pro +6.0646667 1 14547 11962 1 1 1 1 Homaline 67788 1 1 1 1 1 1 Isoquinoline N-oxide 1 1 1 1 1 1 1 I-Urobilin +2.2350001 8351 1 1 1 1 1 1 Kanakugiol 7999 1 1 12212 1 1 12781 Kurilensoside G 1 1 1 9242 1 1 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.785834 1 1 1 1 1 1 1 L-Adrenaline +1.8383332 1 15669 1 1 1 1 1 Lanceotoxin B 1 1 1 1 1 1 48152 L-Homotyrosine +6.0679994 1 1 1 1 1 1 1 L-prolyl-L-glycine +5.375 1 1 1 1 1 1 1 Lupanyl Acid 1 9624 1 7069 1 1 1 MEGA 9012 1 1 1 1 6558 1 Met Ala 1 1 1 1 1 1 7615 Metalaxyl +6.3266664 1 1 1 1 1 1 1 Metamitron 1 1 23512 1 19815 1 1 Methylenediurea 1 22978 1 1 1 1 5950 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 N-Acetyl-DL-methionine 1 10386 1 1 1 1 1 N-isovalerylglycine +6.6409993 1 29030 38528 1 1 1 1 N-Nitrosodi-n-butylamine 1 1 51014 16270 1 1 73406 Nordihydrocodeine 1 5955 1 1 1 1 1 Otonecine +2.2245 1 1 1 1 1 1 1 Perindoprilat lactam A +1.43 1 1 1 1 1 1 1 PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 9263 1 1 Phenyl glucuronide +1.3334999 1 1 1 1 10368 1 10875 PI(22:2(13Z,16Z)/0:0) 1 1 1 1 1 1 11320 Piperidione +2.4236667 1 1 50626 12270 28522 1 12750 Polidocanol 1 8783 1 1 1 1 1 Polygonolide +1.7611666 1 1 1 1 1 1 1 Powelline +6.5831666 1 1 1 1 1 1 1 Procaterol +1.2671667 1 1 5181 1 7944 1 6824 Prohydrojasmon +1.1158333 1 7209 1 14439 1 1 1 Prohydrojasmon +1.1356667 1 1 1 1 12072 1 1 Propionyl-L-carnitine 1 1 1 22510 1 1 1 PS(19:0/0:0) +6.5103335 201906 1 1 1 1 1 1 Secnidazole 1 1 18337 1 1 1 1 Sphingofungin E 7018 1 1 1 5189 1 1 TG(16:1(9Z)/18:0/18:1(9Z))[iso6] 22674 17259 1 1 1 1 1 Thalsimine 1 1 1 1 26463 1 1 Trichostatin A +1.4079999 1 1 1 1 34703 1 1 Trichostatin A +1.7003335 1 1 1 1 10974 1 14921 Trinexapac-ethyl 1 1 1 1 1 1 1 Tyr Leu +6.9038334 1 1 1 1 1 1 1 Val Asp Gly +6.9065 1 1 1 1 1 1 1 Val Tyr +6.113333 1 10135 1 1 1 15970 1 Val Val +7.144833 1 1 1 8448 6640 1 1 V-PYRRO/NO +6.7351665 9479 1 1 12018 1 1 1 (-)-Asbestinine 2 12166 1 1 1 1 1 1 (+)-3,7(11)-Acoradiene 1 1 1 1 1 8234 1 (2-Naphthyl)methanol 1 1 1 1 1 1 1 (S)-ATPA +7.7368 1 1 1 1 1 1 1 (S)-Piperidine-2-carboxamide +9.182401 1 1 28485 1 1 24956 1 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] 1 1 1 1 1 1 1 1,5-Naphthalenediamine +1.5698 16999 1 1 1 9187 1 1 10-Hydroxymorroniside 1 1 1 1 18079 1 1 10-oxo-nonadecanoic acid 1 1 1 1 1 1 1 11(S)-HEPE 1 1 1 1 1 1 1 1131.3047@1.0552 1 7661 1 1 1 1 6433 1148.316@1.0064 1 1 1 1 1 1 1 11-lauroleic acid +1.2702 1 16030 1 1 1 1 1 1202.326@1.1001999 1 23396 1 1 1 1 1 13,14-dihydro-15-keto Prostaglandin J2 1 29748 1 1 1 1 1 1381.7285@5.7016 1 1 1 10603 1 1 1 13Z-octadecenoic acid 1 5642 1 1 1 1 7529 14E-Octadecenal 1 1 1 1 1 1 1 15(R)-17-phenyl trinor PGF2? isopropyl ester 1 1 1 1 1 1 1 173.1413@5.8785996 1 1 1 1 1 1 7511 2,3,5-Trimethacarb +5.9592 1 1 1 1 1 1 1 2,3-dinor, 6-keto-PGF1? 1 1 1 1 5906 5995 1 2,4,6,8,10-dodecapentaenal 1 1 1 1 1 1 1 2,4-Diamino-6,7-dimethoxyquinazoline 1 1 1 1 1 1 1 2,5-Dichloro-4-oxohex-2-enedioate +5.9761996 1 1 1 1 1 1 1 2,5-undecadienal +7.4126 1 1 1 1 1 1 15648 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol 1 1 1 1 5171 1 1 276.9668@2.7870002 1 1 1 1 10262 1 10174 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate 1 1 1 1 1 1 1 2-Amino-5-oxohexanoate 1 1 1 295823 1 1 1 2-amino-8-oxo-9,10-epoxy-decanoic acid +2.8276 1 1 1 1 1 1 1 2-oxo-docosanoic acid +1.0406001 1 1 1 1 1 1 1 2-oxo-docosanoic acid +4.238 1 1 1 1 1 1 1 2-Phenylbutyramide 1 1 1 1 1 1 1 2R-aminoheptanoic acid +6.2402 1 39722 1 1 1 1 1 2-tridecene-4,7-diynal 1 1 1 1 10117 1 10400 3-(6'-Methylthio)hexylmalic acid +2.389 1 1 17907 1 12042 1 1 336.2449@1.2414 1 1 1 1 1 1 10818 3-Aminobenzamide 1 1 18527 1 1 1 35760 3-Dehydrocarnitine +6.4708 1 1 1 1 1 1 1 3-methoxy Prostaglandin F1? 1 1 1 8382 1 1 1 3-Methoxyestra-1,3,5(10),16-tetraene 1 1 1 1 10431 1 16299 3-O-Methylrimiterol +7.7005997 1 8898 7360 1 1 1 1 3-oxo-nonanoic acid +4.9768 1 1 1 1 1 1 1 3S-hydroxy-dodecanoic acid 1 24607 1 1 1 1 1 415.3584@1.0352 5955 1 8632 1 1 1 8197 450.7729@6.198 1 1 1 1 1 1 1 486.7929@6.0576 1 1 1 21147 1 1 1 495.7987@6.2128 1 18186 1 1 1 1 1 4-Hydroxy-2-quinolone 1 1 1 1 31432 1 1 4-Methylaminobutyrate +6.4024 1 1 1 1 1 99987 1 4-octenal 1 1 1 1 1 1 1 4-oxo capric acid 1 1 1 1 1 1 1 4Z-tetradecenoic acid 1 1 1 8551 1 1 1 508.8061@6.1822004 10916 1 1 1 1 1 1 526.6542@7.5973997 1 1 1 1 1 1 1 659.5332@1.024 8546 1 1 1 6565 1 1 6E-nonenoic acid 1 1 1 1 1 1 1 708.7627@8.960199 25308 1 1 1 1 1 1 7-Methylxanthine +2.0888 1 11105 1 8716 1 1 1 8-(5-hexyl-furan-2-yl)-octanoic acid 19127 1 1 1 1 1 1 8?-Hydroxycarapin, 3,8-Hemiacetal 1 1 1 1 1 1 1 845.2832@1.0168 5332 1 1 1 1 1 1 906.2523@1.0225999 1 1 1 26596 1 1 1 AG-99 1 1 1 1 1 1 25516 Ala Pro +7.4105997 1 1 1 1 19027 1 1 Ammodendrine 1 1 1 1 8912 1 1 Anhalonidine 1 1 1 1 1 1 1 A-Norpregn-3(5)-ene-2,20-dione +1.341 1 1 1 1 1 1 1 benzylazanium +5.4168005 1 1 1 1 1 1 1 Bestatin 1 1 1 1 1 1 12288 Bestatin +3.1152 1 1 1 1 1 1 1 Butopyronoxyl +1.1004 1 1 1 11417 19686 1 1 C10 H16 N4 O +1.6906 6827 1 1 1 29096 1 1 C13 H11 N5 1 1 1 1 1 1 1 C13 H13 N O3 1 22943 1 1 1 1 1 C13 H14 N9 O 1 1 1 1 1 1 1 C14 H15 N5 O2 1 1 1 1 1 1 1 C14 H18 N3 O 1 1 1 1 1 1 1 C15 H21 N2 1 8838 1 1 1 1 1 C15 H25 N2 O 1 1 1 1 1 1 1 C15 H29 N8 1 1 1 1 1 1 5989 C16 H42 N15 O7 1 1 1 19378 1 1 1 C17 H22 N O2 +1.2806002 1 1 1 1 1 1 1 C17 H28 N15 8312 1 1 1 1 1 1 C17 H31 N8 1 1 1 1 1 1 10919 C17 H42 Cl2 N9 1 1 6221 1 1 1 1 C18 H38 O10 16430 101345 1 1 1 1 1 C18 H40 S2 1 21634 1 1 1 1 1 C18 H43 N7 S2 1 8876 1 1 1 1 1 C19 H20 N O2 1 1 1 7000 1 1 1 C19 H30 N 1 1 1 1 1 1 1 C21 H15 N9 O6 1 1 1 1 1 1 19221 C22 H4 N3 O24 +7.2907996 176817 1 1 1 1 1 1 C23 H41 N +3.8279998 1 27493 1 1 1 1 1 C23 H47 N8 O 1 16009 1 1 1 1 1 C23 H49 N S2 1 1 1 23324 1 1 1 C24 H44 N15 O4 1 1 1 1 1 1 1 C24 H45 N15 O3 +4.1292 1 1 1 1 1 1 7647 C24 H8 N3 O25 +7.4602 12510 1 1 1 1 1 1 C25 H15 Cl N11 O 1 1 1 1 7378 1 1 C25 H45 N6 1 1 1 5426 1 7168 6791 C25 H5 N2 O4 1 1 1 1 1 1 1 C25 H50 Cl N6 1 1 1 7628 1 1 1 C25 H53 N11 O8 1 1 1 1 1 1 1 C27 H36 N4 O3 9764 1 1 1 1 1 1 C29 H49 N22 O2 1 1 1 40636 1 1 1 C30 H58 Cl N3 O2 10802 1 1 1 1 1 1 C31 H54 O7 S3 1 1 1 1 6442 1 1 C32 H36 N11 O2 1 1 1 1 1 1 27435 C33 H46 N4 O7 1 1 1 1 1 1 1 C33 H67 N4 O5 1 5437 1 1 1 1 1 C34 H73 Cl2 N7 O2 1 8679 1 1 1 1 1 C39 H45 N4 S5 1 1 1 1 1 1 1 C40 H79 N O4 1 1 1 1 1 1 1 C40 H83 N +3.6531997 1 1 1 1 1 1 1 C40 H83 N11 O4 S 7282 10542 1 1 1 1 1 C47 H62 O2 1 1 1 1 1 1 1 C57 H105 N5 S2 23075 16919 1 1 1 1 1 C57 H67 N S2 1 1 1 1 1 1 1 C7 H12 1 1 1 1 1 1 1 C9 H14 N6 O6 1 1 1 1 21420 1 1 C9 H17 N3 O 1 1 44963 1 1 1 14600 Cinobufotalin 1 1 1 1 1 7931 1 Cymather aldehyde methyl ester +1.1653999 1 1 1 1 1 1 1 dexpanthenol 9882 7809 1 1 1 1 1 Diaziquone 1 1 1 1 1 1 12062 Dihydroxymelphalan +2.9492 1 1 1 1 1 1 1 Diminazene 1 1 1 1 1 1 1 Estradiol Cypionate 1 1 1 8352 1 1 1 Fortimicin AP 1 1 1 1 1 1 1 Glu Ala Ala 1 1 1 1 1 1 1 Gossypetin 8-glucuronide 1 1 1 1 1 1 14259 Granisetron metabolite 3 1 1 1 5111 1 1 1 Heptabarbital 1 1 1 1 1 1 1 Heptanoic acid 1 1 1 1 1 5742 1 Hydroxyphenoxyethylaminohydroxypropanol +2.6581998 1 8776 1 1 1 1 1 Indicumenone 1 1 1 1 1 1 1 Irinotecan 1 1 1 1 1 1 24347 Isodomoic acid A +1.5122 1 1 13938 8497 1 1 1 Isonicotineamide +1.7034 1 1 40166 1 1 1 57778 I-Urobilin +1.4086 1 1 1 1 1 1 52903 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.6811996 1 1 1 1 1 1 1 L-Dopa +6.4378 1 15041 1 1 1 1 1 Leu Asp 1 1 1 1 1 1 1 Leupeptin +1.3506 15951 1 1 8089 1 1 1 L-Glutamic acid dibutyl ester 1 1 1 1 1 1 1 Linoleoyl Ethanolamide 1 1 1 16686 1 1 10878 L-isoleucyl-L-proline +8.121401 1 1 1 1 2044889 1 1 Lithocholic acid glycine conjugate 1 1 1 1 1 1 1 L-O-Methylthreonine +7.0216 1 1 1 1 1 12955 32758 L-prolyl-L-proline +2.6462 1 1 1 1 1 1 1 Lys Lys Lys +1.227 1 1 1 19961 1 1 1 Mandelonitrile 1 1 1 1 1 1 1 Methenamine 1 1 1 1 1 1 1 Methoxyhydroxymethylhydrocinnamic acid 7884 1 1 1 1 1 1 Methyl o-methoxyhippuric acid 1 1 1 1 1 1 1 Mexacarbate +6.3808002 1 1 1 1 1 1 1 MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp 1 1 1 6957 1 1 1 MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, 1 1 1 1 8627 1 1 Midodrine 1 1 1 1 1 1 13710 N-(Acetyloxy)benzenamine 1 1 25817 1 1 1 1413454 N-alpha-Acetyl-L-2,4-diaminobutyrate 1 1 26338 1 1 1 20476 N-Hydroxy-L-phenylalanine +1.4333999 1 1 1 1 1 1 33891 N-Hydroxy-L-phenylalanine +6.0332 1 1 1 16775 1 1 1 Nordihydrocodeine +2.0882 1 1 1 1 1 1 1 N-palmitoyl glycine 1 1 1 1 1 1 1 N-palmitoyl proline 1 1 10739 1 1 1 1 n-Pentadecylamine +4.1962 1 1 1 1 1 1 1 Orthoform 1 1 28169 1 1 1 1 Pandamine 1 1 1 16856 1 1 1 PE(16:1(9Z)/0:0) +6.1692 19217 1 1 1 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.4258 10455 1 1 1 1 1 1 Phenmedipham 1 1 17387 1 1 1 38075 PI(12:0/12:0) +7.3607993 1 1 1 1 1 1 1 Piperidine +5.9224 1 30558 1 1 1 1 1 Plastoquinone-1 1 18716 1 1 1 1 1 Prilocaine 1 1 1 1 1 1 1 Promacyl 1 1 1 1 1 1 13439 Prosopinine 1 20279 1 1 1 1 14764 PS(19:0/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 7735 Remikiren +5.3978 12564 1 1 1 1 1 1 Rubraflavone C +9.3562 1 1 1 1 1 1 1 Secbumeton 1 1 1 1 1 1 1 Sucralose 1 7248 1 1 1 1 1 Tauroursocholic acid +3.101 19024 1 1 1 1 1 1 TG(18:0/14:0/16:1(9Z))[iso6] 11800 5688 1 1 1 1 1 TG(18:0/14:0/18:1(9Z))[iso6] 11172 6498 1 1 1 1 1 Thalsimine +1.4256 1 1 1 1 1 1 8433 Toluene 1 1 1 1 1 1 1 Trichostatin A +2.4312 1 1 1 8082 1 1 24475 Trp Trp Lys 1 1 1 1 1 1 1 Tyr Thr Ala 1 1 1 1 1 1 1 Val Ile 1 1 1 16169 1 1 31694 (10S)-Juvenile hormone III diol 10522 1 1 1 1 1 1 (4OH,8Z,t18:1) sphingosine 1 6179 1 1 6163 1 1 (E)-2-Butenyl-4-methyl-threonine +6.1850004 1 1 1 1 1 1 1 ?-Hexalactone +1.1795 1 9434 1 1 1 1 1 ?-PHENYL-gamma-Aminobutyric Acid +5.30375 1 1 7441 1 1 1 1 1-(5-Hydroxy-2-pyrimidinyl)piperazine 32201 8600 1 1 1 1 1 1,1-Diphenyl-2-(4-methoxyphenyl)propene 1 39205 1 1 1 1 1 1',2'-Dihydrochlorobactene 1 1 1 1 1 1 1 1,3-Butadiene 1 1 1 11519 1 1 15943 1,4-Dioxane 12625 1 1 1 1 1 1 1055.2809@1.0444999 1 1 1 1 1 1 1 1082.7946@5.6969995 1 1 1 1 1 1 1 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid 1 1 1 1 1 1 1 10-nitro-9E-octadecenoic acid +1.10425 1 1 1 1 9420 1 1 1108.5476@1.04275 1 1 1 1 1 1 5186 1109.7795@5.6805 1 1 1 1 1 1 1 1131.2806@1.01925 1 1 1 1 1 1 1 1218.7678@5.6942496 1 1 1 1 1 1 1 1222.3347@1.00775 1 1 1 1 1 1 1 1296.352@1.01225 1 1 1 1 1 1 1 12-amino-octadecanoic acid 1 8644 1 1 14120 1 1 12-oxo-10Z-octadecenoic acid +1.3195 1 1 1 1 1 1 1 13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one 1 1 1 1 1 1 1 13-hydroxy-docosanoic acid 1 1 1 1 1 1 1 15(S)-HETE-biotin 1 1 1 1 1 1 1 15(S)-HETE-biotin +4.476 1 1 1 1 1 1 1 1585.6914@5.6945004 1 1 1 6155 1 1 1 191.1163@6.673 1 1 1 1 1 1 1 1-Aminocyclohexanecarboxylic acid +1.9605 1 1 1 1 1 1 1 1-Aminocyclohexanecarboxylic acid +5.94425 1 45917 1 1 1 1 1 2 -(Butylamido)-4-hydroxybutanoic acid 1 1 1 1 1 1 15512 2-(N-morpholino)ethanesulfonic acid 1 20770 1 1 1 1 6449 2,4-Diamino-6,7-dimethoxyquinazoline +2.2867498 1 1 1 1 1 1 1 296.1727@6.52725 1 1 1 1 1 1 1 2-Benzimidazolylguanidine +6.064 1 1 1 1 1 1 1 2-demethylmenaquinone-8 1 1 1 1 1 6062 1 2E,4E,8E,10E-Dodecatetraenedioic acid 1 1 1 1 1 1 1 2-Hexynoic acid, 6-hydroxy- +7.24475 1 1 1 1 1 1 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.384 1 1 7087 1 1 1 1 2-methyl-tridecanedioic acid 1 1 1 1 1 1 31283 2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid 1 1 1 1 1 1 16703 3,3'-Dimethoxybenzidine 1 1 1 1 1 1 1 3,3-Dimethyl-butanoic acid 1 1 1 1 16125 1 1 3,6-dioxo-decanoic acid +6.77 1 1 1 1 1 1 1 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 5419 3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid 1 1 1 1 1 1 1 3-Acetamidopropanal +6.6522503 1 1 1 1 1 1 1 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid 1 1 1 1 1 1 1 3-Dehydrocarnitine +6.7865 61984 1 1 1 1 1 1 3-Deoxy-3-azido-25-hydroxyvitamin D3 1 1 1 15330 1 1 1 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone 1 1 1 1 5694 1 1 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid 1 1 1 1 1 1 1 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.47975 1 1 1 1 1 1 1 400.7564@5.658 1 1 1 1 1 1 1 415.1913@1.2162501 1 1 13345 1 1 1 1 4-Amino-2-nitrotoluene +2.29125 1 1 1 91875 47836 1 1 4-Dimethylamino-L-phenylalanine +6.7560005 1 1 1 1 1 1 1 4-Isopropylbenzoic acid 1 1 1 1 1 1 1 4-Oxo-1-(3-pyridyl)-1-butanone 1 1 1 1 15863 1 42568 4-PIOL +7.76625 41612 1 1 1 1 1 1 4-tert-Octylphenol 1 1 1 1 1 1 40007 4Z-tetradecenoic acid +1.25875 6657 1 1 1 1 1 1 4Z-tetradecenoic acid +1.3352499 1 1 1 1 1 1 8373 5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin 1 1 1 1 1 1 1 561.8378@6.676 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-Hydroxydopamine +6.5967503 1 1 1 1 1 1 1 5Z,9Z-Tridecadienyl acetate +1.1930001 1 1 1 1 1 9050 1 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 6896 1 1 20697 1 1 1 671.5474@1.0775 1 1 1 1 1 1 1 6-Hydroxyindolelactate +1.861 1 1 1 1 1 1 1 6-Sialyl-N-acetyllactosamine 1 1 1 1 7977 1 7903 7,8-Diaminononanoate 1 1 1 61120 1 1 243600 737.617@1.01775 23822 6437 1 1 1 1 1 7-Oxoheptanoic acid +6.91475 1 1 1 1 1 1 1 7-Tridecenoic acid; C13:1n-6 +1.0925 1 1 1 10231 1 1 1 839.6485@1.00825 1 8794 1 1 1 1 1 8Z-undecenoic acid 1 1 1 1 1 1 40364 9,10-epoxy-13-oxo-11-octadecenoic acid 35851 6536 1 1 1 1 1 9,10-epoxy-13-oxo-11-octadecenoic acid +1.129 1 1 1 1 1 1 13877 998.2808@1.00875 1 1 1 1 1 1 1 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one 1 1 1 1 1 1 1 9-hydroxy-16-oxo-hexadecanoic acid 10632 1 1 1 1 1 1 9Z,12E,15Z-octadecatrienoic acid +1.33575 8836 1 1 1 1 1 1 Acetone cyanohydrin 1 1 19785 1 1 1 16627 Acetylagmatine 1 1 1 1 1 1 24922 Acetyleugenol 1 1 1 1 1 1 1 Aknadicine 1 1 1 1 1 1 1 Albomaculine 1 1 1 1 1 1 1 allopurinol +3.156 1 1 1 1 17470 1 1 all-trans-hexaprenyl diphosphate +5.21775 10243 1 1 1 1 1 1 alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol 1 1 1 1 1 1 1 alpha-Amylcinnamaldehyde 1 14601 1 1 1 1 1 Anastrozole 1 1 1 1 1 1 1 Anthranilic acid +5.6640005 1 1 1 31530 1 1 1 Arecoline 1 1 1 1 1 1 1 Asn Arg His 1 1 1 1 1 1 1 Atorvastatin +1.8387501 1 1 1 1 5868 1 1 Bestatin +3.3625 1 1 1 1 1 1 1 Bis (2-hydroxypropyl) amine +5.68275 1 1 108293 1 1 1 133621 Brucine 1 1 1 1 1 1 1 butalbital 1 1 1 1 1 7560 1 butalbital +2.6065 1 1 1 1 1 1 1 C10 H17 N5 O3 +2.91275 1 1 1 1 23568 1 1 C10 H20 N4 +9.467751 1 1 1 1 1 1 1 C11 H18 O4 1 1 1 1 1 1 1 C11 H19 N O2 1 1 1 1 10083 1 1 C11 H19 N5 O2 1 1 1 1 31749 1 8102 C11 H20 N7 O3 1 1 1 1 17913 1 1 C11 H23 N8 1 1 1 1 1 1 1 C11 H23 N8 O2 1 1 1 1 1 1 1 C12 H14 N4 1 1 5676 1 1 1 1 C13 H16 Cl3 N6 O S2 1 1 1 1 1 1 1 C13 H16 N7 O 1 11795 6926 1 14634 1 1 C13 H19 N O5 1 1 1 1 1 1 1 C13 H22 N4 1 1 5109 6249 1 7678 1 C14 H24 N4 O4 1 1 14049 1 1 1 1 C14 H41 N11 S 1 21764 1 1 1 1 1 C15 H19 N14 O6 1 1 1 1 1 1 10721 C16 H18 N9 +2.53575 1 1 1 1 1 1 17852 C16 H31 N5 O2 1 1 1 1 1 1 1 C16 H39 N4 O2 1 1 5981 1 8755 1 1 C17 H18 N6 +3.61975 1 1 6625 1 1 1 12095 C17 H24 N2 O3 +6.2105002 1 1 1 1 1 1 1 C17 H36 N9 O 1 1 1 1 1 1 1 C17 H37 N +4.341 1 1 12688 9117 1 1 29304 C17 H44 N16 O7 1 1 1 1 1 1 1 C18 H21 N5 O2 1 1 1 1 1 1 1 C20 H37 N15 O 1 1 1 1 1 1 1 C22 H22 N3 O24 1 1 1 1 1 1 1 C22 H41 O4 1 1 7203 1 1 1 1 C22 H45 N8 O2 1 15544 1 1 1 1 1 C22 H47 N O12 +6.46375 1 38159 1 1 1 1 1 C22:5n-3,7,10,14,18 1 1 1 1 1 1 1 C23 H12 N11 O13 12902 1 1 1 1 1 1 C24 H2 N O23 +7.0942497 1 1 1 1 1 1 1 C24 H2 O28 S +5.6775 1 1 1 1 1 27822 1 C24 H44 O18 1 1 1 1 1 1 1 C24 H45 N15 O3 1 1 1 1 1 1 1 C24 H51 N O13 1 1 12166 1 1 1 1 C25 H53 N6 O11 1 1 1 1 1 1 1 C26 H23 N13 O2 S2 1 1 1 1 1 7958 6046 C26 H6 N O24 +7.312 1 1 1 1 1 1 1 C27 H51 N O S 1 12708 1 1 1 1 1 C27 H57 N11 O2 1 5967 1 1 1 5539 1 C28 H2 N4 O26 S3 1 1 1 1 1 1 1 C28 H24 Cl N8 1 1 1 1 1 1 1 C28 H34 N O6 S4 1 1 1 1 1 1 11944 C28 H48 N6 O21 1 1 1 1 1 1 1 C29 H51 N8 O4 1 1 1 1 1 1 1 C29 H57 N7 O11 1 1 1 1 1 1 14289 C32 H40 N11 O2 1 1 1 1 16365 1 1 C33 H29 N11 O2 S3 1 1 1 1 1 1 1 C35 H22 N13 O2 S 1 1 1 1 14897 1 1 C35 H39 1 1 1 1 1 1 1 C36 H50 N8 O3 1 1 1 1 1 1 1 C36 H71 N O6 S2 6586 19422 1 1 1 1 1 C38 H60 N4 O4 1 1 1 1 1 10490 1 C39 H50 N9 O3 1 1 1 1 1 1 18534 C39 H52 N27 1 1 1 1 1 1 1 C40 H16 Cl N10 1 1 1 1 1 1 1 C40 H38 N5 O3 1 1 1 1 1 1 1 C40 H51 N3 O3 1 1 1 1 1 1 1 C41 H38 N5 S 1 1 1 1 1 1 1 C41 H85 O22 S 1 1 1 1 1 1 1 C42 H54 N3 1 1 7776 7575 1 1 1 C44 H32 Cl N19 O 1 1 1 1 1 1 1 C48 H76 O10 1 1 1 1 5431 1 1 C48 H91 Cl2 N3 12687 7851 1 1 1 1 1 C5 H8 1 1 1 19304 1 1 1 C55 H57 N8 O2 1 1 1 1 1 1 1 C6 H3 N O3 1 1 1 1 1 1 1 C9 H15 N3 O3 1 1 1 1 1 1 1 Canthiumine 1 1 1 1 1 1 1 Cavinine 1 1 1 1 1 1 1 CAY10492 +6.5930004 1 1 1 1 1 1 1 CCT018159 1 1 1 1 1 1 1 Cefoselis 1 1 1 1 1 1 1 Cer(d18:0/h17:0) 1 1 5702 1 1 1 1 Chivosazole A +1.8365 1 1 1 1 1 1 1 Cimetidine 1 41656 1 1 1 1 1 Cimetidine sulfoxide 1 9211 1 1 1 1 1 Delcorine 1 1 1 1 1 1 1 Demethylcitalopram 1 1 53433 43518 1 1 1 Deoxycholic acid 3-glucuronide 1 1 1 60004 1 1 1 Desacetylvinblastine 1 1 1 1 1 1 1 desethyletomidate 1 1 21720 1 1 1 1 Desmethylnizatidine 1 1 23807 1 1 1 1 Desmethylpirenzepine 1 1 1 1 1 1 25762 Didesmethylpheniramine 1 1 10548 9032 1 1 1 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate 1 1 1 1 1 1 1 Dihydroxycarteolol M2 +6.5735 1 1 1 1 1 1 1 Dimethachlor 1 71745 1 1 1 1 1 Dinoflagellate luciferin +2.2424998 1 1 1 1 37076 1 1 Dioscorine 14874 1 1 1 1 18989 1 Docosahexaenoyl Serotonin +1.1835 1 1 1 1 1 1 1 D-Ribose 1-diphosphate 1 1 1 1 1 1 1 Echitovenine +1.4015001 1 1 1 1 1 1 1 Eicosapentaenoic Acid ethyl ester 1 1 1 1 1 1 1 Elaeokanine C 1 14170 1 1 1 1 1 Erythrohydrobupropion +4.105 1 381085 1 1 1 1 1 Escitalopram 1 1 29910 22597 1 1 1 Ethyldimethylaminopropyl Carbodiimide 1 1 17660 1 1 1 1 Fampridine +7.45975 1 1348927 1 1 1 1 260382 Fenhexamid 1 1 1 1 1 1 11611 Flutolanil 1 1 1 1 1 1 19323 Furfural 1 1 1 1 1 1 1 Gliquidone 1 1 1 1 1 1 1 Glu Gln +7.7097497 1 1 9820 1 1 1 1 Glu Gln +7.8304996 1 1 1 1 1 1 1 Gly Thr Lys 1 1 1 1 1 1 1 Glycyl-L-leucine +6.57725 1 1 1 13947 1 1 19689 Glycyl-L-leucine +6.7 1 1 26745 1 1 1 1 Gramine +5.8650002 1 43382 1 1 1 1 15349 Graphinone +5.40575 1 1 1 1 16405 1 1 Hematoporphyrin 7428 1 1 1 1 1 10278 Histamine 1 1 85770 1 1 1 1 Homatropine +1.3785001 1 1 1 1 5743 1 1 Hydroxyphenoxyethylaminohydroxypropanol +7.7405 1 1 1 71943 132590 1 1 Hydroxythiopental 1 36410 1 1 1 1 1 Hydroxythiopental +4.89075 1 553610 1 1 1 1 1 Indicumenone +1.57525 1 31911 1 1 1 1 1 Isobutylmethylxanthine +1.3425 27129 1 1 14862 1 1 1 Isobutyrylglycine +6.278 1 1 1 1 1 1 86714 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) 1 1 1 1 1 1 13528 I-Urobilin +2.145 1 1 1 1 1 1 1 JWH 018 N-(5-hydroxypentyl) metabolite 1 11617 1 1 1 1 1 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) 1 1 1 1 1 1 6434 L-Adrenaline +6.1095 1 1 1 1 1 1 1 L-beta-aspartyl-L-alanine 1 30294 1 1 1 1 16569 Lentiginosine +6.9515 1 1 1 1 1 1 35374 Letrozole 1 1 1 1 1 1 1 Leu Ala +3.6157498 1 1 1 1 1 1 1 Leukotriene F4 1 66609 1 1 1 1 8144 L-Histidinal 1 1 25384 1 1 1 28208 Lucanthone 1 1 1 1 12833 1 1 Lys Met Lys 1 1 1 1 1 1 1 Lys Trp Ile 1 6350 1 1 1 1 1 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside 1 1 1 1 1 1 1 Methyldopate 1 1 1 1 1 1 1 MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27 1 1 1 1 1 1 1 Monalide 1 16125 1 1 1 1 1 N(alpha)-gamma-L-Glutamylhistamine +3.4955 1 1 1 1 1 1 1 N,N-Diethylphenylacetamide 1 1 1 1 1 1 1 N2-Acetyl-L-ornithine 1 29086 1 1 1 1 1 Neurodazine 1 1 1 1 1 1 7417 N-Hydroxy-L-phenylalanine +3.36275 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +7.05725 1 1 1 1 1 1 1 N-Hydroxypentobarbital +6.8005 1 1 7657 1 1 1 1 Nicotinamide riboside +1.7692499 1 1 1 1 1 1 1 N-Nitroso-N-methylurethane 1 1 1 35003 1 1 1 Nonoxynol-9 1 17621 1 1 1 6486 1 Octylamine +4.388 1 1 1 1 1 1 1 Orthoform +6.8174996 1 1 1 1 1 1 1 PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 7752 1 1 20047 1 1 1 PE(O-18:0/0:0) 1 1 1 1 1 1 8513 Penicilloate 1 1 1 1 1 1 1 PE-NMe(O-14:0/O-14:0) 1 6076 1 1 1 1 1 Phenylephrine 3-O-sulfate 1 1 1 1 1 1 1 Phosphoenol-4-deoxy-3-tetrulosonate 1 1 1 1 1 1 1 P-Hydroxydesmethylgliquidone 1 1 1 1 1 1 1 p-Hydroxynorpseudoephedrine 1 1 1 1 1 1 1 p-Hydroxynorpseudoephedrine +1.95375 1 1 1 1 1 1 1 PI(O-16:0/16:0) 1 1 1 1 1 1 1 Pinacidil-N-Oxide 1 1 1 1 1 1 1 Piperidine +6.3184996 1 105233 1 1 1 1 12872 Piperyline 9432 1 1 1 13860 1 1 Pro Lys Gln 17334 1 1 8787 1 1 1 Pro Pro Lys 1 1 1 1 1 1 1 PS(19:0/0:0) +6.55025 1 1 1 1 1 1 1 PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 7113 1 1 1 Riboflavin (Vitamin B2) 1 1 1 1 1 1 1 Rishitin +1.6135 1 17222 1 1 1 1 1 Ser Asp Met 1 1 1 1 1 1 1 Sericetin Diacetate 1 1 1 1 1 1 1 Sobetirome 1 1 1 1 1 1 19664 Stovaine 1 1 8786 1 1 1 1 Stovaine +4.0792503 1 17227 1 1 1 1 1 Tenovin-6 +3.4905 90762 1 1 1 1 1 1 Teprenone 1 1 1 1 1 1 1 tetradeca-13-en-2,4-diyn-1-ol 1 1 8188 1 1 1 6936 Tetranor-PGF1alpha +1.21375 1 1 1 1 1 1 1 TG(16:1(9Z)/17:0/17:1(9Z))[iso6] 13363 6276 1 1 1 1 1 THA +1.05075 1 1 1 1 1 1 1 Thr Ala Thr +6.4452496 1 1 1 12799 1 1 1 Thymine 1 1 1 1 1 1 1 Totarol-19-Carboxylic Acid 1 1 1 1 8662 1 1 Traumatic Acid 1 1 1 1 1 1 1 Trichostatin A +2.29025 1 1 1 1 1 1 19927 Trichostatin A +6.292 1 1 1 1 1 1 21780 Tris(butoxyethyl)phosphate 13337 1 1 1 1 1 1 Troglitazone sulfate 1 1 1 1 16939 1 5104 Tropacocaine 1 1 1 1 1 1 1 Tropinone 1 1 1 1 1 1 1 Val Tyr 1 1 1 1 1 1 1 Valerianine 1 1 1 1 1 1 1 Villinol 1 1 1 1 1 1 1 VPGPR Enterostatin +7.7265 1 1 1 1 1 1 1 V-PYRRO/NO +4.3929996 1 1 46778 1 1 1 1 (11Z)-8,18-propano-retinal 1 1 1 1 1 1 1 (2R)-2-Hydroxy-2-methylbutanenitrile +1.6293334 1 1 1 1 1 1 1 (2R)-2-Hydroxy-2-methylbutanenitrile +6.4586663 1 1 1 1 1 1 1 (2R,4S)-2,4-Diaminopentanoate 1 58143 1 1 1 1 1 (9R,13R)-1a,1b-dihomo-jasmonic acid 1 1 1 1 1 1 1 (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol 1 18568 1 1 1 1 1 (S)-2-Ethyl-3-hydroxypropionic acid 1 1 1 1 1 1 1 (S)-3'-Hydroxycoclaurine 1 1 5059 1 7583 1 1 (S)-Piperazine-2-carboxamide 1 1 1 1 1 1 23580 ?-Glutamyl-?-aminopropiononitrile 1 1 1 1 1 1 5892 ?-PHENYL-gamma-Aminobutyric Acid +6.8700004 1 1 1 1 1 1 1 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1 7821 1 1 1 1 1 1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.3176665 1 1 1 1 1 1 1 1,8-Diazacyclotetradecane-2,9-dione 1 1 1 1 1 1 18166 1,9-Dimethyluric acid 1 1 1 1 1 1 1 11,12-dihydroxy stearic acid 1 5192 1 1 1 1 1 11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol 5419 1 1 1 1 1 1 1123.7948@5.702 1 1 1 1 1 1 1 11-Methyl-9Z,12-tridecadienyl acetate +1.175 1 1 1 1 1 1 1 1205.3063@1.0093333 1 1 1 1 1 1 1 121.917@5.7693334 1 1 1 1 1 1 69417 1211.7618@5.6943336 1 1 6319 1 1 1 1 1220.3351@1.0076667 1 1 1 1 1 1 1 123.017@7.208 1 1 1 1 1 1 1 1294.356@1.011 1 1 1 1 1 1 1 13,14-dihydro-15-keto Prostaglandin J2 +1.1516666 1 9376 1 1 1 1 1 15-HETE-GABA 1 1 1 1 1 1 1 15-Oxo-5?-cholan-24-oic Acid 57675 1 1 1 1 1 1 15-Oxo-5?-cholan-24-oic Acid +1.256 1 1 1 1 6265 1 1 181.1309@1.4446665 1 1 1 1 1 1 1 18-hydroxy-9R,10S-epoxy-stearic acid +1.2876667 1 1 1 1 1 1 1 1-Aminocyclohexanecarboxylic acid +5.130333 1 1 44040 1 1 1 1 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one 1 1 1 1 1 1 21275 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 1 1 1 1 1 1 1 1-Methylhypoxanthine +2.371 1 1 1 1 1 1 1 2-(N-morpholino)ethanesulfonic acid +6.4026666 1 1 1 15128 1 1 23179 2,3,5-Trimethacarb +6.6106663 1 1 1 1 1 1 1 2,3-Dinor-11b-PGF2? 27619 1 1 1 1 1 1 2,4-Diaminoanisole 1 1 15717 1 1 1 1 2,4-Diaminoanisole +3.5993335 1 1 32010 1 1 1 8497 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol 1 24093 1 1 1 1 5408 2-amino-8-oxo-9,10-epoxy-decanoic acid +1.9973334 1 1 1 1 1 1 1 2'-Deoxymugineic acid +6.6060004 1 1 1 1 1 1 1 2E-hexenol +1.193 1 13320 1 1 1 1 1 2-Ethyltoluene 1 1 1 113856 1 1 1 2-Hexynoic acid, 6-hydroxy- 1 1 1 1 1 1 1 2-Hexynoic acid, 6-hydroxy- +7.3039994 1 1 1 1 1 1 1 2-Hydroxyethinylestradiol 1 1 28373 1 1 1 9724 2-Hydroxyfelbamate +6.2269998 1 1 17214 1 37250 1 1 2-Hydroxypyridine +4.9263334 1 1 1 1 1 1 1 2-Imino-4-methylpiperidine 1 1 1 1 1 1 40366 3,4,5-Trimethoxytoluene 1 1 1 1 9851 1 22794 3,6-dioxo-decanoic acid +6.36 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.6843333 1 1 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 +1.4499999 1 1 1 1 1 1 1 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.5216666 1 1 1 1 1 1 1 321.2877@1.165 1 1 1 1 1 13379 1 384.7337@5.8093333 1 1 1 1 1 1 1 3-Dehydrocarnitine +6.873667 1 1 1 32605 1 1 1 3-Guanidinopropanoate +6.677 1 1 1 1 1 1 1 3-hexenal 1 1 1 1 1 1 1 3-hexenedial +2.3813334 1 1 16489 1 1 1 1 3-Hydroxybiphenyl 1 1 1 1 1 1 1 3-Methylorsellinic Acid +2.2306666 1 1 1 1 1 1 1 3-Phenylpropionaldoxim 1 1 1 1 1 1 1 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol 1 1 1 1 1 1 1 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.8389999 1 1 1 1 1 1 1 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +6.738333 1 1 1 1 1 1 1 422.7693@5.8033333 1 1 1 23608 1 1 1 426.2589@1.6586666 1 1 1 1 1 1 1 466.7957@6.133 1 1 1 1 1 1 1 4-Methoxytyramine +6.6496663 1 1 1 1 1 1 1 4-Methylaminobutyrate +1.7296667 1 1 1 20320 1 1 1 4-Nitrotoluene +6.6433334 154675 1 10266 1 1 1 1 4-Oxovalproic acid +6.5709996 1 1 1 1 1 1 1 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 1 1 1 1 1 1 1 502.1015@1.0300001 1 1 1 1 1 1 1 526.6538@7.921 1 1 1 1 1 1 1 578.4189@4.457667 1 1 1 1 1 1 1 595.1318@1.0263333 1 1 1 1 52566 1 1 596.1202@1.045 1 1 1 1 1 1 1 597.1772@1.0363333 1 1 1 1 1 1 1 5-Hydroxy-3,4-dihydrocarbostyryl 1 1 1 1 1 1 1 5-Hydroxydopamine +6.352667 1 1 1 1 1 1 1 5-Hydroxyindol-2-carboxylic acid 1 1 1 1 1 1 1 5-methyl-octadecanoic acid 1 1 1 1 1 1 1 5-Phenyl-1,3-oxazinane-2,4-dione 1 1 1 1 1 15580 1 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid 1 1 1 1 1 1 1 6'?-Hydroxylovastatin 10909 1 1 1 1 1 1 664.7369@8.762 25585 1 1 1 1 1 1 669.5359@1.1403333 1 1 1 7682 1 1 1 683.5369@1.0243334 1 11717 1 1 1 1 1 6-hydroxy caproic acid 1 1 1 1 1 1 1 6-Hydroxyindolelactate 1 1 1 1 1 1 1 6-nonenal +1.1750001 1 1 1 1 9634 1 1 6Z-hexadecenoic acid 1 1 1 1 1 1 1 7,8-Dihydro-14-hydroxynormorphine 1 1 1 1 1 1 1 763.6327@1.0156666 28193 6779 1 1 1 1 1 766.6517@1.0203333 1 25718 1 1 1 1 1 7-octenoic acid 1 1 1 1 1 5229 1 832.2333@1.0193334 1 35021 1 1 1 1 37991 850.245@1.0153333 1 1 20876 1 1 1 1 893.2532@1.0136667 1 1 1 1 1 1 1 8-tridecynoic acid +6.5343337 1 1 1 1 1 1 1 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol 1 1 1 1 5806 1 1 912.8264@5.688 1 1 1 1 1 1 1 921.7644@1.051 1 6314 1 1 1 1 1 9-O-Demethyl-2alpha-hydroxyhomolycorine 1 1 1 1 1 1 1 9Z,12E,15Z-octadecatrienoic acid +1.1836667 1 1 1 7510 1 1 1 a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol 1 1 1 1 1 1 1 Ac-Tyr-OEt 1 1 1 1 1 1 1 Ac-Tyr-OEt +6.5769997 1 1 1 1 1 1 1 Ac-Tyr-OEt +6.7226663 139100 1 1 1 1 1 1 Aeroplysinin 1 1 5807 1 1 1 1 1 Agecorynin D 1 1 1 1 1 1 24139 Amino acid(Arg-) +8.681333 1 1 1 1 1 1 1 aminohippuric acid 1 1 1 1 1 1 1 Ammodendrine +6.370333 1 1 1 1 1 1 1 Anapheline 1 1 1 1 1 11699 1 Arborinine +1.8623333 1 1 1 1 1 1 12147 Atropaldehyde 1 1 1 1 1 1 1 Avermectin A1a monosaccharide 1 1 1 1 1 1 1 Avermectin A1a monosaccharide +7.483 1 1 1 1 1 1 1 Azafenidin +1.0753332 1 1 1 1 1 1 1 B-(4-Fluorobenzoyl)propionic acid 9513 1 1 1 1 1 1 bacteriohopane-32,33, 34-triol-35-carbamate 1 5210 1 1 1 1 1 BAY-60-7550 +1.4426666 1 1 1 1 1 1 1 b-D-Galactopyranose 1 1 1 1 1 1 1 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide 1 7210 1 1 1 1 1 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate 1 17954 1 1 1 1 1 Benzyloxyphenylisoserine Methylester +1.3226666 1 1 1 1 17951 1 6050 Berbamunine 1 1 1 1 1 1 1 Bestatin +2.7370002 1 1 1 1 1 1 1 Bethanechol 1 65751 1 1 1 1 1 Bisacodyl diphenol +1.2273333 1 1 1 1 1 1 1 Butralin 1 1 1 1 1 1 15933 C10 H13 N8 1 1 1 1 1 1 1 C10 H23 Cl N O4 1 1 1 1 1 1 1 C10 H23 Cl N2 1 1 1 1 1 1 1 C11 H2 Cl3 N4 O2 S5 8455 1 1 1 1 1 1 C11 H22 N2 O2 1 30064 1 1 1 1 1 C11 H22 N4 +9.146667 1 1 1 1 1 1 1 C11 H22 O S 1 1 1 1 1 1 1 C12 H16 N6 1 15678 1 1 1 1 1 C12 H23 N O S 1 1 1 1 41642 1 1 C12 H27 N3 O 1 1 1 1 1 1 1 C13 H30 N3 O3 1 13563 1 1 1 6861 1 C14 H28 Cl N3 +1.1156666 1 1 1 1 1 1 1 C14 H30 O S2 1 1 1 1 1 1 1 C15 H33 N18 O2 1 1 1 1 1 1 1 C15 H37 N4 O2 1 1 1 1 1 1 1 C15 H6 N5 O16 +7.550667 1 1 1 1 1 1 1 C16 H39 N11 O7 +7.501333 1 1 1 1 1 1 1 C16:4n-4,8,10,14 1 1 1 1 1 1 1 C17 H21 Cl N4 1 1 1 1 1 1 1 C17 H21 Cl N4 +1.4906667 1 1 1 1 32255 1 1 C17 H31 N15 1 1 1 1 1 1 1 C17 Sphinganine +4.14 1 1 1 1 1 1 1 C18 H22 N7 1 1 1 1 1 1 1 C18 H26 N 1 8262 1 1 1 1 1 C18 H39 N11 1 1 1 1 1 1 1 C18 H41 Cl N3 O2 S 1 1 1 1 1 1 1 C18 H49 N11 O9 S 1 1 1 1 1 29751 1 C18 N O19 S +5.705667 1 1 1 1 1 44831 1 C19 H22 N S 1 1 1 1 1 1 1 C19 H33 N5 1 1 1 1 1 1 1 C19 H37 N5 O 1 1 1 1 1 1 1 C19 H48 N16 O8 +7.1653333 1 1 1 1 1 1 1 C20 H35 N19 O6 1 1 1 1 1 1 1 C20 H39 N18 O 1 1 1 1 1 1 1 C20 H41 N8 O 1 19194 1 1 1 1 1 C20 H42 N13 O S 11817 1 1 1 1 1 1 C20 H48 N9 S4 6227 1 1 1 1 1 1 C21 H43 N8 O2 1 16384 1 1 1 1 1 C21 N O21 S +5.6713333 1 1 1 1 1 1 1 C22 H25 Cl N4 O19 S 1 1 1 1 1 26443 1 C22 H37 N7 O 1 1 1 1 5834 1 1 C22 H42 O12 131579 1 1 1 1 1 1 C22 H42 O12 +3.8806667 257930 1 1 1 1 1 1 C24 H49 N8 O3 1 8315 1 1 1 1 1 C25 H47 N O4 1 1 1 1 7373 1 1 C25 H48 Cl2 O3 1 1 1 1 1 1 5894 C27 H42 N10 O 1 1 1 1 1 1 1 C27 H44 N10 O2 1 1 1 1 1 1 1 C28 H36 N27 O7 1 1 1 1 1 1 1 C29 H51 N5 O2 1 10974 1 1 1 1 1 C29 H6 N5 O21 1 1 1 1 1 1 1 C29 H8 N6 O10 1 1 1 51794 1 1 1 C30 H59 N O3 S2 1 27084 1 1 1 1 1 C31 H36 N14 O2 1 1 1 1 1 1 1 C32 H16 N11 O8 1 1 1 1 1 1 1 C32 H65 N24 O2 1 1 1 1 1 1 1 C32 H67 N O17 +7.7606664 31131 1 1 1 1 1 1 C33 H17 N11 O3 1 1 1 1 1 1 1 C33 N2 O29 S 1 9061 1 1 1 1 10343 C34 H42 N11 O3 1 1 1 1 1 1 1 C34 H57 N2 O3 1 1 1 5534 1 1 1 C35 H29 N24 O9 1 1 1 1 1 1 1 C36 H18 N3 O3 1 1 1 1 1 1 1 C36 H27 S2 1 1 1 1 1 1 1 C37 H31 N15 S3 1 1 1 1 1 1 1 C37 H33 N7 S3 1 1 1 1 1 1 1 C37 H41 N3 O2 +5.011 5948 1 1 1 1 1 1 C38 H45 O2 1 1 1 1 1 1 1 C38 H75 N O4 1 1 1 1 1 1 1 C38 H75 N4 O3 1 1 1 1 1 1 1 C39 H14 N3 O28 1 1 1 1 1 1 1 C39 H47 N O7 1 28536 1 1 1 1 1 C39 H63 Cl S4 1 1 1 1 1 1 1 C40 H54 N O3 S 1 1 1 1 1 1 1 C40 H55 1 1 1 1 1 1 6098 C43 H80 N9 1 1 1 1 1 1 1 C43 H83 N2 O4 S 1 1 1 1 1 1 1 C45 H38 N2 O2 1 1 1 1 1 1 1 C45 H57 O6 1 1 1 1 1 1 1 C53 H113 N4 O3 S3 6164 1 1 1 1 1 1 C6 H11 N 1 1 1 1 20895 1 1 C7 H5 O S2 1 1 1 1 1 1 1 C8 H20 N11 1 1 1 1 1 1 1 C9 H14 N4 O2 6537 1 1 1 1 1 1 C9 H21 N 1 1 1 1 1 1 9776 C9 H21 N O7 +2.2936668 1 1 32796 1 1 1 1 Carboxynorspermidine 1 1 1 1 1 1 1 Cardiogenol C +1.1026667 1 1 1 1 1 10807 1 Cer(t18:0/16:0) 1 1 1 1 1 1 1 cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside 1 7165 1 1 1 1 1 cholesteryl beta-D-glucoside 1 1 1 1 1 1 1 ciclopirox +6.3636665 1 1 1 1 1 1 1 cis-1,2-Diphenylcyclobutane 1 1 1 9833 1 1 1 cis-5-Tetradecenoylcarnitine 1 1 1 1 1 1 1 cis-Zeatin +2.6260002 1 1 1 1 1 1 1 Confertifolin 1 27109 1 1 1 1 1 Conhydrine +9.161666 1 1 1 1 1 180050 1 Cordycepin 1 1 1 1 1 1 1 Crinasiadine 1 8515 7994 1 1 1 1 Cys Asn Arg 1 1 1 1 39542 1 1 Dehydrojuvabione +1.2893333 18183 1 1 1 1 1 1 Desmethyldihydrocapsaicin 1 1 1 1 1 1 1 Desoxypeganine 1 1 1 1 1 1 1 DG(14:0/24:1(15Z)/0:0) 1 1 1 1 1 1 1 DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] 1 5374 11447 1 1 1 1 DG(17:1(9Z)/19:0/0:0)[iso2] 1 1 1 1 1 1 1 DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) 1 1 1 13203 1 1 1 Dicyclohexylamine 1 1 1 1 1 1 1 Di-demethylcitalopram 1 1 7763 7831 1 1 1 Diethylene glycol +1.1946666 1 15656 1 1 1 1 1 Difenoxuron 1 1 1 1 1 1 9030 Dihydroxycarteolol M2 +6.346333 1 1 1 1 1 1 1 Diisopropyl sulfate 1 1 1 1 1 1 1 Dimethylaminoethyl reserpilinate +6.198667 1 1 1 1 1 1 1 Dinocton 6 1 1 1 1 1 1 13993 Di-n-propylphthalate 1 1 1 1 1 1 1 Dioxacarb 1 6844 1 1 1 1 1 dodecanamide +3.885 1 1 1 1 1 1 1 Dolichotheline 1 86033 1 1 1 1 1 E-64c 1 1 1 1 1 1 1 Elastin +6.5476665 1 1 1 10849 1 1 1 Enalaprilat 1 1 1 1 1 1 1 Enicoflavine 1 13674 1 1 1 1 1 ent-PGD2 1 1 1 1 1 1 1 epothilone D 1 1 1 1 1 1 1 Erythrohydrobupropion 1 79041 1 1 1 1 1 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.1263334 1 1 1 1 1 36434 1 Ethambutol 1 1 1 1 1 1 1 Ethosuximide 1 1 14165 1 1 1 1 Ethyl 3-(N-butylacetamido)propionate +1.1513333 1 1 1 1 1 1 1 Formyldienolone 1 1 1 1 1 1 8064 Funtumine 1 1 1 1 1 1 5446 Furathiocarb 1 1 1 1 1 1 8041 Gabaculine +6.105 1 1 1 1 1 1 1 Gabaculine +6.4 1 1 1 1 1 1 19466 Gemfibrozil, metabolite II 1 1 1 1 1 1 1 Gentamicin C1a +2.6593335 9440 6613 1 1 1 1 1 Gly Leu Leu 1 5903 1 1 1 1 1 Glycyl-L-leucine +7.643 1 1 1 1 1 1 1 Gossypetin 8-glucuronide +2.8433332 1 1 1 1 1 1 1 Gramine 1 1 1 1 1 1 14489 HC Blue No.1 1 1 1 1 1 1 1 His Lys 1 11423 1 1 1 1 1 His Lys +2.39 1 1 6316 1 1 1 1 Hodgkinsine 1 1 1 1 1 1 1 Homoanserine 9599 1 1 1 1 1 1 Hydroxyphenoxyethylaminohydroxypropanol +7.949333 1 1 1 119503 1 1 1 Hygromycin B 1 1 1 1 1 1 1 Ile Phe 1 1 1 1 1 1 1 Ile Val Asp 1 1 1 1 1 1 1 iso-Debromo-laurinterol 1 1 1 1 1 1 1 Isofebrifugine 1 1 1 1 62007 1 22806 Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside 1 1 1 1 1 1 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.270333 1 1 1 1 1 1 1 Lanceotoxin A +1.8446666 1 1 1 1 7526 1 1 Laudanosine 1 17262 1 1 1 1 1 Leu Ala +7.388334 1 1 28345 1 1 1 1 Levobunolol 1 1 1 1 1 1 1 L-Homotyrosine 1 1 1 1 1 1 27593 L-Homotyrosine +6.7163334 1 1 1 1 1 1 1 lithocholic acid sulfate +6.2339997 1 1 1 1 1 1 1 Lophophorine 1 1 1 1 1 1 1 Lycorine 1 1 1 1 1 1 1 Madecassic Acid 1 1 1 1 1 1 1 Makisterone A 20828 1 1 1 9121 1 1 m-Aminophenol +4.968 1 1 10905 1 1 1 1 MeIQx 1 1 1 1 1 1 26770 Mesobilirubinogen +1.4266667 1 1 1 1 29329 1 1 Metalaxyl 1 1 1 1 1 1 1 Metanephrine 1 1 1 1 1 1 13404 Methicillin 1 1 1 1 1 1 1 Methylone 1 1 1 1 1 28355 1 Muscimol +3.425 1 1 1 17027 1 1 1 Myristic Acid Alkyne 1 1 1 1 13890 1 1 N-(3S-hydroxydecanoyl)-L-serine +9.627333 1 1 1 1 1 1 1 N(alpha)-gamma-L-Glutamylhistamine +3.2143333 1 1 1 1 1 1 1 N-Acetyl-D-phenylalanine 1 1 1 1 1 1 1 N-Acetyl-D-quinovosamine 1 20001 1 5513 1 1 1 N-Acetyl-L-glutamic acid 1 1 1 1 1 1 1 N-alpha-Acetyl-L-2,4-diaminobutyrate +2.5866666 1 1 1 1 1 1 1 N-Hydroxy-1-aminonaphthalene 1 1 1 1 30880 1 1 N-Hydroxy-L-phenylalanine +6.2246666 1 1 1 1 1 1 1 N-Hydroxynorcocaine 1 1 1 1 1 1 14951 N-oleoyl ethanolamine 1 1 1 1 1 1 1 N-tridecanoyl-L-Homserine lactone 1 1 1 1 1 1 1 Octanoic acid, 3-amino-, (1)- +10.230333 1 1 1 1 1 16717 1 O-hexanoyl-R-carnitine 1 1 1 1 1 1 1 O-hexanoyl-R-carnitine +1.1413333 1 1 1 1 1 1 1 oleanolic acid 3-O-beta-D-glucosiduronic acid 1 1 1 1 1 1 1 Oleoyl Ethyl Amide +1.1503334 1 7422 1 1 1 1 1 Olprinone 1 1 1 1 1 1 1 Orsellinic acid 1 1 1 1 1 1 1 PA(13:0/18:3(6Z,9Z,12Z)) +7.2623334 1 1 1 1 1 1 1 PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 5205 1 1 1 Palmitic amide +3.7223332 1 1 1 1 1 1 1 Palmitoyl N-Isopropylamide 1 1 1 6754 1 1 1 PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z)) 1 6482 6244 1 1 1 1 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1 PE(9:0/9:0)[U] +6.3563333 1 1 1 1 1 1 28609 Phenylbutyrylglutamine +5.4903336 1 1 1 1 30835 1 1 Philanthotoxin 1 1 1 1 1 1 1 Phosphohydroxypyruvic acid 1 1 1 1 1 32365 1 Pirbuterol +8.443 1 1 1 1 1 1 1 p-Lactophenetide +6.542 1 1 1 1 1 1 1 Pro Ala Gln 1 1 1 1 1 1 1 Pro Glu 1 1 1 1 1 1 1 Propranolol glucuronide 1 1 1 1 1 1 1 Pyrimidodiazepine +3.382 1 1 1 1 1 1 1 Remikiren +4.8683333 5950 1 1 1 1 1 1 Rosaniline +1.3466667 1 1 1 1 1 1 1 S-Allyl-L-cysteine 1 1 1 16659 1 1 1 Secnidazole +6.5833335 1 1 42373 1 1 1 1 Sericetin Diacetate +1.185 1 1 1 1 1 1 1 Tacrolimus +7.75 1 1 1 1 1 1 1 Talatizamine 1 1 1 1 1 1 1 Tegaserod 1 1 1 1 1 1 1 TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] +5.7100005 1 1 1 1 1 17303 1 THTA 1 1 1 1 1 1 1 Trandolapril lactam (RU 46178) 1 1 1 1 1 1 1 Triamcinolone hexacetonide 1 19051 1 1 1 1 1 Tris(2-methyl-1-aziridinyl)phosphine oxide +1.585 1 1 1 12616 5184 1 1 Tropine +5.867334 1 80550 23274 1 1 1 1 Tropinone +1.403 1 1 1 1 1 18629 1 Trp Lys Arg 1 1 1 1 1 1 1 Tubulosine 1 1 1 1 1 1 1 Tumonoic Acid H 1 1 1 1 1 1 1 Tyr Leu +6.7903333 1 1 1 1 1 1 1 Val Leu +6.9236665 1 1 10318 1 1 1 1 Val Lys +9.469001 1 1 1 1 1 1 1 Val Val +3.1266668 1 1 1 1 1 1 1 Veatchine 1 1 1 1 1 1 6596 Victorin C +1.0163333 1 1 1 1 1 1 1 Y-27632 1 1 1 1 1 1 1 YM-53601 1 1 9339 1 5173 1 1 Z-Arg-Arg-NHMec +3.6420002 19126 1 1 1 1 1 6134 (-)-AS 115 11239 1 1 1 1 1 1 (-)-Kanshone A +1.2325 1 1 1 1 1 1 1 (-)-Spruceanol 1 1 1 1 1 1 1 (+)-Tephropurpurin 1 1 1 1 1 1 1 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol 8551 1 1 1 1 1 1 (±)15-HEDE 1 1 1 1 1 1 1 (±)-Ibuprofen 1 1 1 1 1 1 1 (10S)-Juvenile hormone III acid diol 1 1 1 1 1 1 1 (11Z)-8,18-methano-retinal 1 1 1 1 1 1 1 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +3.01 1 1 1 1 1 1 1 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.1285 1 1 1 1 1 1 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.99 1 1 1 1 1 1 1 (23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol 1 7276 1 1 1 1 1 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +3.6455 1 1 1 1 1 1 1 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +1.3365 1 9110 1 1 1 1 1 (3Z)-Phytochromobilin 1 1 1 1 1 1 10871 (4E,8E,10E-d18:3)sphingosine +5.1455 1 1 1 1 1 1 1 (4E,8E,9Me-d19:2)sphingosine 1 1 1 1 1 1 1 (E)-2-Butenyl-4-methyl-threonine +6.328 1 1 1 1 1 1 1 (S)-ATPA +7.0475 1 1 1 1 1 1 1 (S)-b-amino-isobutyric acid +1.871 1 1 168989 1 1 1 1 (S)-beta-Methylindolepyruvate 1 1 1 1 1 1 1 ?-Alanyl-L-arginine +7.9485 1 1 1 11025 1 1 1 ?-Hexalactone +1.392 1 1 1 1 1 1 1 ?-Mangostin 1 1 1 1 1 1 1 1(3)-glyceryl-PGH2 1 1 1 1 1 1 1 1-(3-Aminopropyl)-4-aminobutanal +6.0804996 1 1 1 1 129348 1 1 1,2-Epoxypropane +1.1515 1 1 1 1 1 1 1 10,11-Dihydro-10,11-dihydroxyprotriptyline 1 15457 1 1 1 1 1 1026.5558@1.0764999 1 6290 1 1 1 1 1 1035.5602@1.166 1 7609 1 1 1 1 1 1041.7926@5.7085 1 1 1 1 1 1 1 1048.8019@5.6940002 1 1 1 1 1 1 1 1058.2583@1.01 1 1 1 1 1 1 1 1063.0277@13.421 1 1 1 1 1 1 6766 1076.2946@1.0074999 1 1 1 1 1 1 1 109.0011@7.402 1 1 1 1 1 1 1 10-Carboxy-13-deoxycarminomycin 1 1 1 1 1 1 1 10-Desacetyltaxuyunnanin C 1 1 1 1 1 1 1 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.286 15058 1 1 1 1 1 1 10-Hydroxymorroniside +6.0585003 1 1 1 1 1 1 1 1116.7866@5.689 1 1 1 1 1 1 1 1153.5898@1.024 1 16934 1 1 1 1 1 1191.7826@5.69 1 1 1 1 1 1 1 11-beta-hydroxyandrosterone-3-glucuronide 1 1 1 1 11896 1 1 11H-Benz[bc]aceanthrylene 1 1 1 1 1 1 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3325 14008 1 1 1 1 1 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3794999 18786 1 1 1 1 1 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.6285 8776 1 1 1 1 1 1 11-Methyl-9Z,12-tridecadienyl acetate +1.222 1 1 1 1 1 1 1 11Z-Eicosenal +6.7185 1 1 1 1 1 1 1 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid 1 1 1 11534 1 1 1 1203.3054@1.063 1 1 1 1 1 1 1 1209.6162@1.021 1 6944 1 1 1 1 1 1221.8387@0.999 1 1 1 1 1 1 1 1275.3438@1.225 1 1 1 1 1 1 1 1279.7466@5.6975 1 1 6416 1 1 1 5775 1286.755@5.696 1 1 1 1 1 1 1 1289.622@1.0355 1 1 1 1 1 10618 1 12-Hydroxybenzo[a]pyrene 1 1 1 1 1 1 17392 12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol 1 1 1 1 1 13410 1 12R-acetoxy-7Z-punaglandin 3 1 1 1 1 1 1 1 13,17-octadecadiynoic acid 7652 1 1 1 1 1 1 1323.6729@0.97749996 1 10877 1 1 1 1 1 1324.176@0.97650003 1 8623 1 1 1 1 1 134.1607@5.672 1 1 1 1 1 1 1 1350.3625@1.3305 1 1 1 1 1 1 1 1354.7443@5.69 1 1 1 1 1 1 1 1368.3729@1.0209999 1 1 1 1 1 1 1 13-Deoxytedanolide 1 1 1 1 1 1 1 13H-Dibenzo[a,g]fluorene 1 1 1 1 1 1 116164 13-tetradecen-2,4-diyn-1-ol 1 1 1 1 1 1 1 141.9311@7.8710003 1 1 1 5404 1 1 1 142.1105@5.0985003 1 1 1 1 1 33998 1 1441.3909@1.0374999 1 1 1 1 1 1 1 1493.7573@1.01 1 26429 1 1 1 1 1 15(S)-Latanoprost 1 1 1 1 1 1 1 15-octadecene-9,11,13-triynoic acid 1 1 1 1 1 1 13096 15-octadecene-9,11,13-triynoic acid +1.3425 1 1 1 1 14778 1 1 1653.6783@5.6965 1 1 1 1 1 1 1 16-Feruloyloxypalmitate 1 1 1 1 1 1 1 16-Feruloyloxypalmitate +1.3405 1 1 1 1 1 1 1 16-fluoro-hexadecanoic acid 1 1 1 1 1 1 1 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one 21499 1 1 1 1 1 1 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate 1 34617 1 1 1 1 1 17beta-Methylestra-1,3,5(10)-trien-3-ol +4.5179996 1 1 8279 1 1 1 1 17-hydroxyandrostane-3-glucuronide +2.4515 1 1 1 1 21937 1 1 17-phenyl trinor PGF2? cyclohexyl amide 1 1 1 1 1 1 1 189.1354@4.7945004 1 1 1 1 1 1 1 199.989@6.9495 1 1 1 1 1 1 1 19-Oxo-9-cis-retinoic acid 1 7131 1 1 1 1 1 1a,1b-dihomo-PGE1 +1.338 1 1 1 1 1 1 1 1-amino-3,3-diethoxypropane 1 1 1 1 1 1 1 1-Aminocyclohexanecarboxylic acid +8.2985 1 1 1 20690 1 1 1 1-Fluorocyclohexadiene-cis,cis-1,2-diol 1 1 1 1 1 8008 1 1-Hexadecylamine +3.8715 1 1 1 1 1 1 1 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide 1 1 1 1 1 1 1 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.196 1 1 1 1 1 1 1 1-NBD-decanoyl-2-decanoyl-sn-Glycerol 1 1 1 1 1 1 1 1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.251 1 1 1 1 1 1 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.8775 1 1 1 1 1 1 1 1-Octadecanamine +3.8815 1 1 1 1 1 1 1 2-(5'-Methylthio)pentylmalic acid 1 1 1 1 1 1 6475 2-(beta-D-Glucosyl)-sn-glycerol 1 1 1 1 1 1 1 2-(N-morpholino)ethanesulfonic acid +2.368 1 1 1 1 1 1 1 2,3,3-Triphenylacrylonitrile 1 1 1 1 1 1 1.23E+07 2,3,3-Triphenylacrylonitrile +8.0605 1 1 1 1 1 1 1122065 2,3-Dihydroxynaphthalene 1 1 1 1 1 1 1 2,3-dinor Thromboxane B1 +1.2349999 18034 1 1 1 1 1 1 2,3-dinor Thromboxane B1 +1.2355 1 1 1 1 1 1 1 2,3-dinor Thromboxane B1 +1.391 213597 1 1 1 1 1 1 2,3-Dinor-6-keto-prostaglandin F1 a 10702 1 1 1 1 1 1 2,3-Diphenyl-1-indanone 1 1 1 1 1 1 108289 2,4-Dichlorophenoxybutyric Acid, Methyl Ester 1 1 1 1 1 1 1 213.1232@6.6795 1 1 1 1 1 1 1 234.1844@8.5475 1 1 1 1 1 1 1 26-Hydroxybrassinolide +1.479 1 1 1 1 1 1 1 2-amino-14,16-dimethyloctadecan-3-ol +1.1455 1 1 1 1 1 1 1 2-Amino-2-methyl-1-propanol +5.7185 1 1 1 1 1 1 1 2-Amino-3-methyl-9H-pyrido[2,3-b]indole 1 1 1 1 1 1 1 2-amino-4'-hydroxy-Propiophenone +2.058 1 1 1 1 1 1 25260 2-glyceryl-PGF2? 10615 1 1 1 1 1 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- 1 44991 1 1 1 1 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +6.837 1 1 1 1 1 1 1 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +7.1365004 1 1 1 1 1 1 1 2-Hexylglycerol 1 48007 1 1 1 1 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +1.5135 1 1 1 1 1 1 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.1165 1 8365 1 1 1 1 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.598 1 1 9634 1 1 1 1 2-hydroxy-heptadecanoic acid 1 1 1 1 1 1 1 2-Methoxyestradiol-17? 3-sulfate 1 1 1 1 1 1 1 2-methylbutanal oxime +8.576 1 1 1 1 1 1 1 2-Naphthylalanine 1 1 1 1 1 1 1 2-O-Acetylpseudolycorine 1 1 1 1 1 1 1 2-oxo-dodecanoic acid +1.188 1 1 9251 1 1 1 1 2-oxo-tetradecanoic acid +1.1325 1 1 1 1 1 1 10954 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- 1 1 1 1 1 1 1 2-propyl-tridecanoic acid 1 1 1 1 1 1 1 2-Pyridyl hydroxymethane sulfonic acid +1.5120001 1 1 1 1 1 1 8491 2-Pyridylethanol 1 1 1 1 1 1 21533 2R-aminoheptanoic acid +1.8225 1 24097 1 1 1 1 1 2R-hydroxy-pentadecanoic acid 1 5363 1 1 1 1 1 2-undecenal 1 1 1 1 1 1 1 3-(1-Carboxyvinyloxy)anthranilate 1 6821 1 1 1 1 1 3-(1-Carboxyvinyloxy)anthranilate +2.365 1 1 1 1 1 1 1 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +1.0705 1 1 1 1 1 1 1 3,5,7,2',4',5'-Hexamethoxyflavone 1 7886 1 1 1 1 1 3,5-dichlorosalicylic acid +7.2250004 1 1 1 1 17543 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.231 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.8395 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid 1 1 1 1 1 1 1 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.467 1 1 1 1 1 1 1 303.205@1.2355 1 1 1 1 1 1 1 303.2925@4.143 1 1 1 1 1 1 1 305.2841@3.8495 1 1 1 5207 1 1 1 353.22@1.1129999 1 1 1 1 1 1 7471 374.756@7.618 1 1 1 1 1 1 1 378.7435@5.5284996 1 1 1 1 1 1 1 393.749@5.815 1 1 1 1 1 1 1 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide 1 1 1 1 8019 1 1 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid 1 1 1 1 1 1 1 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide 1 1 1 1 78886 1 1 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.054 1 1 1 1 14321 1 1 3-Amino-L-Tyrosine 1 1 1 23981 1 1 1 3-Aza-A-homocholest-4a-en-4-one 1 1 1 1 7623 1 1 3-Deoxyestradiol 1 1 15662 1 1 1 1 3-Deoxyvitamin D3 1 1 1 1 1 1 1 3-Guanidinopropanoate 1 1 1 1 1 1 40219 3-heptenal 1 1 1 1 1 1 1 3-hexenedial +2.2870002 1 1 1 1 1 1 1 3-Hydroxy-5-methylhex-4-enoyl-CoA 1 1 1 1 1 1 1 3-hydroxy-tetradecanedioic acid 1 1 1 1 1 1 1 3-hydroxy-tridecanoic acid 1 1 1 1 1 1 1 3-Indoleacetic Acid 1 1 1 1 1 1 1 3-Indolebutyric acid 1 1 1 1 1 1 1 3-Methylorsellinic Acid +4.6575 1 1 1 1 1 1 1 3-O-Methylrimiterol 1 1 7595 1 1 1 1 3-Oxo-5beta-chola-7,11-dien-24-oic Acid 1 1 1 1 1 1 1 3-oxo-nonanoic acid +6.1675 1 1 1 1 1 1 1 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 1 1 1 1 1 1 1 3-oxo-tridecanoic acid 1 1 1 1 25025 1 1 3-tert-Butyl-5-methylcatechol 1 1 1 1 1 1 1 3-Vinylbacteriochlorophyllide d 1 1 1 1 1 1 1 4-(1-Ethyl-2-phenylbutyl)phenol 1 1 15121 1 1 1 1 4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid 1 1 1 1 1 1 1 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone +7.8585 1 13084 1 1 1 1 1 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +7.8310003 1 1 12071 1 1 1 1 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +8.451 1 1 24657 1 1 1 1 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 1 1 13101 1 1 1 1 4,4'-Diaminostilbene 1 1 20421 1 1 1 1 4,4'-Diaminostilbene +6.469 1 1 19330 1 1 1 1 417.7382@5.935 1 1 1 1 1 1 1 421.3041@1.658 1 7610 1 1 1 1 1 439.3617@1.0705 1 1 1 8250 1 1 1 443.3639@1.097 1 1 1 7585 1 1 1 444.7825@5.965 1 1 1 23151 1 1 1 451.5111@3.556 1 1 1 1 1 1 1 453.3244@1.3334999 1 1 1 1 1 1 1 467.3727@1.4300001 1 1 1 1 1 1 1 480.3224@1.334 1 1 1 1 1 1 1 494.7992@6.432 1 1 1 1 1 1 1 495.7985@6.289 1 1 1 1 1 1 1 4-Amino-1-piperidinecarboxylic acid 1 1 34473 1 1 1 1 4-Aminobenzenesulfonate 1 1 1 1 1 1 1 4-Cumylphenol 1 1 1 1 1 1 15034 4-Dimethylamino-L-phenylalanine +6.7469997 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone +1.213 1 1 1 1 1 1 1 4'-Hydroxyminoxidil 1 1 1 1 9812 1 1 4-keto palmitic acid +1.1575 1 1 1 1 1 1 1 4-keto pentadecanoic acid 1 1 1 1 1 1 1 4-Methoxytyramine 1 1 1 1 1 1 117639 4-Methyl-5-thiazoleethanol 1 1 1 1 1 57641 1 4-Methylaminobutyrate +6.781 1 1 1 1 1 1 1 4-Methylhistamine 1 1 1 1 1 1 1 4-tert-Octylphenol +5.1075 1 1 1 1 1 1 1 5,7,3',4',5'-Pentahydroxyflavanone 1 1 1 1 1 1 1 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone 1 1 1 1 1 1 1 526.6542@7.67 1 1 1 1 1 1 1 530.8102@6.4744997 7273 1 1 1 1 1 1 539.8249@6.5290003 1 1 1 1 1 1 1 541.6642@7.784 34901 1 1 1 1 1 1 552.8325@6.428 1 1 1 8037 1 1 1 570.6805@7.906 1 1 1 39619 1 1 1 575.4893@1.0825 1 1 1 23618 1 1 1 583.2558@1.0825 1 1 1 13803 1 1 1 5-Acetamidovalerate 1 1 1 1 1 1 31816 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.005 1 1 1 1 1 1 1 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.5235 1 1 1 1 1 1 1 5-Hydroxydopamine +2.883 1 1 1 1 1 1 1 5-Hydroxyectoine +7.6464996 1 1 1 1 1 1 1 5-Hydroxymethylcimetidine 1 1 1 1 1 1 1 5-Methylthiopentanaldoxime 1 1 1 1 1 1 139056 5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] 1 1 1 1 1 1 1 5-trans U-44069 1 1 1 1 1 1 8201 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone 1 1 1 1 1 1 1 6?-Hydroxy-castasterone 1 1 1 8010 1 1 1 614.7067@8.252 1 1 1 1 1 1 1 628.3781@6.9515 1 1 1 1 1 1 1 661.5998@3.6525002 1 1 1 1 1 1 1 693.9164@7.502 1 1 1 1 1 1 1 6-Benzylaminopurine 1 1 1 1 1 1 1 6-bromo-5,9-hexacosadienoic acid 1 1 11332 1 1 1 1 6-bromo-5,9-hexacosadienoic acid +4.4300003 1 1 19257 1 1 1 1 6-Dimethylaminopurine +6.2795 1 1 1 1 1 1 1 6E-Dodecen-1-ol +4.278 1 1 1 1 1 1 1 6-nonenal +5.1619997 1 1 1 1 1 1 1 6-piperazin-1-yl-Isoquinoline 1 1 1 1 1 1 1 7(Z)-Tricosene 1 1 1 1 1 7562 1 7,12-Dimethylbenz[a]anthracene 1 1 1 1 1 1 7494 7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester 1 1 1 1 1 1 1 752.7892@9.1935005 1 1 1 1 1 1 1 766.5736@1.05 1 1 1 1 1 1 1 772.2677@1.015 1 1 1 1 1 1 1 789.6478@1.018 10615 30084 1 1 1 1 1 7a-Ethynylestradiol 3-glucuronide 1 1 1 1 1 1 1 7a-Ethynylestradiol 3-glucuronide +1.4805 1 1 1 1 1 1 1 7-Deacetylkhivorin 1 1 1 1 1 1 1 7H-Dibenzo[c,g]carbazole +7.6464996 1 1 1 1 1 1 23966 7-Hydroxytrifluoperazine glucuronide 1 1 1 1 1 1 1 7-Hydroxytrifluoperazine glucuronide +2.5405002 1 1 1 1 1 1 1 7-Hydroxytrifluoperazine glucuronide +3.257 1 1 1 1 1 1 1 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran 1 1 1 1 1 1 1 7-Methylxanthine +3.2965002 1 1 1 1 1 1 1 7-Oxoheptanoic acid +8.1285 20477 1 1 1 1 1 1 8,9-dihydroxy-5,11,14-eicosatrienoic acid +1.143 1 1 1 1 1 1 1 819.1613@1.017 1 1 1 1 1 1 1 844.6049@1.6955 1 1 1 1 1 1 1 844.8393@5.696 1 1 1 1 1 1 1 846.285@1.0165 1 1 1 1 1 1 1 895.7485@1.0485001 1 7675 1 1 1 1 1 8E,10E-Pentadecadienyl acetate 1 1 1 1 1 1 1 8E-Heptadecenedioic acid 1 1 1 1 1 1 1 8-Prenyllepidissipyrone 1 1 1 1 1 1 1 8-tridecynoic acid +1.129 1 1 1 1 1 1 1 9,11-Octadecadiynoic acid, 8-oxo- 15576 1 1 1 1 1 1 9,12-dioxo-dodecanoic acid +1.174 1 1 1 1 1 1 1 921.2929@1.0125 1 1 1 1 1 1 1 946.82@5.704 1 1 1 1 1 1 1 980.2711@1.027 1 1 1 1 41279 1 1 9-amino-nonanoic acid +4.45 1 1 1 1 1 1 1 9-Nitrooleate 1 1 1 1 1 1 1 9-O-Demethyl-2alpha-hydroxyhomolycorine +3.184 1 1 1 1 1 1 1 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +1.2165 6459 1 1 1 1 1 1 9-undecynoic acid +1.155 1 1 1 1 1 1 1 A 80987 +1.0995 1 1 1 1 1 24330 1 a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol 1 1 1 1 1 1 1 Acarbose (M8) 16167 1 1 1 1 1 1 Acexamic Acid +7.4985 1 1 1 1 1 1 14149 Actinidine 1 1 19498 1 1 1 18788 Ac-Tyr-OEt +5.34 29558 1 1 1 1 1 1 Agavegenin A 1 1 1 1 1 1 1 Agomelatine 1 1 1 1 1 1 1 Ala Ile Ile 1 1 1 1 1 1 1 Ala Trp Ala 1 32061 1 1 1 1 1 Ala Trp Glu 1 1 1 1 1 1 1 albendazole sulfone 1 1 1 1 1 1 9289 Allopumiliotoxin 267A +5.434 1 1 1 1 1 1 1 Allopumiliotoxin 267A +5.5225 1 1 1 1 1 1 1 Allyl chloride 1 1 1 1 1 1 51629 alpha-Sanshool 1 1 1 1 1 1 1 Alpinine 1 1 1 1 1 1 1 Amdinocillin 1 1 1 1 1 1 38099 aminocaproic acid +4.5415 1 1 1 1 1 38390 1 Amiprilose 1 1 1 1 1 1 1 Amiprilose +1.0855 5346 1 1 1 1 1 1 Ammodendrine +6.915 1 1 1 1 1 1 1 AM-toxin I 1 1 1 1 1 1 1 AM-toxin I +6.5865 1 1 1 1 1 1 1 Anandamide (20:2, n-6) +1.2969999 1 1 1 1 1 1 1 Angolensic Acid, Methyl Ester 1 1 1 1 1 1 1 Anhalonidine +6.065 1 1 12638 1 1 1 1 Ansamitocin P3 1 1 1 1 1 1 8275 Arene oxide +8.076 1 1 1 1 1 1 33933 Arg Gln Arg 8609 1 1 1 1 1 1 Arg Met Cys 1 1 1 1 1 1 1 Arg Trp Trp 1 6858 1 1 1 1 1 Arg Trp Trp +1.241 1 24347 1 1 1 1 1 Arg-OEt 1 1 1 1 1 1 27790 Asp Val Ser 1 1 1 1 1 1 1 Aspidinol 1 1 1 1 1 1 1 Atraton +6.509 1 1 1 1 1 1 1 Auriculasin 1 1 1 1 1 1 1 Avermectin A1a monosaccharide +7.5135 1 1 1 1 1 1 12411 Barbital 1 11309 1 1 1 1 1 Barbital +2.3965 1 6524 1 1 1 1 1 Barbital +7.302 1 1 1 1 1 1 1 Benazepril 1 1 13872 1 1 1 1 Benzyl chloride 1 1 1 1 1 1 38058 Benzylbutylphthalate 1 1 1 1 1 1 1 Benzyloxyphenylisoserine Methylester +1.994 1 1 1 1 1 1 6037 Bestatin +7.646 1 1 1 1 1 1 1 Bestatin +8.5805 60121 1 1 1 1 1 1 b-Glucose 1 1 1 1 1 1 1 Bifenazate +2.097 1 1 1 1 1 1 12721 Bikhaconitine 1 7006 1 1 1 1 1 BILA 2185BS 1 24665 1 1 1 1 1 Bioresmethrin 1 1 1 1 1 1 9222 Bioresmethrin +6.0765 1 1 1 1 1 1 1 bis(4-fluorophenyl)-Methanone 1 1 1 1 1 1 11911 B-Octylglucoside +1.194 1 1 1 1 1 1 1 Bufotalin 1 1 1 1 1 1 1 Bufotalin +3.264 1 1 1 1 1 1 1 Butralin +6.9285 1 1 7573 1 1 1 1 Byakangelicin 1 1 1 1 6204 1 1 C10 H17 N5 O3 1 1 1 1 11058 1 1 C10 H17 N5 O3 +2.6525 1 1 1 1 30801 1 1 C10 H18 N2 O S 1 1 1 1 1 1 672156 C10 H19 N5 O2 1 1 104188 1 1 1 1 C10 H24 N6 O 1 19756 1 1 1 1 1 C11 H15 N2 O S 1 1 1 1 1 1 55520 C11 H15 N3 O4 S 1 1 1 1 1 1 417759 C11 H20 N2 O3 S 1 1 1 1 30134 1 1 C11 H22 N4 O3 1 1 34310 1 1 1 1 C11 H25 N 1 1 1 1 1 1 1 C11 H9 N 1 1 1 1 1 1 12773 C12 H15 N4 1 1 1 1 1 1 1 C12 H18 1 1 1 1 1 1 1 C12 H19 N5 1 1 1 1 1 1 1 C12 H26 N2 O S 1 1 1 1 1 1 1 C12 H26 O2 S2 23046 1 1 1 1 1 1 C12:4n-2,4,8,10 1 1 10640 1 1 1 1 C12:5n-1,3,5,7,9 1 11937 1 1 1 1 1 C13 H20 N 1 1 1 1 1 1 1 C13 H23 N3 O S 1 1 1 1 1 1 19936 C13 H28 Cl2 N6 O5 S 1 1 1 1 1 1 1 C13 H28 O3 S2 +2.839 1 1 1 1 1 1 1 C13 H29 N +4.2725 1 1 1 1 1 1 1 C14 H11 N2 O 1 1 1 1 1 1 1 C14 H21 N8 O 20422 1 1 1 1 1 1 C14 H23 O2 S 1 1 1 1 1 1 22874 C14 H25 N5 O3 1 1 1 1 1 1 1 C14 H25 N5 O3 +7.276 1 1 34961 1 1 1 1 C14 H26 Cl O4 1 1 1 1 1 1 1 C14 H27 N5 7076 1 1 1 1 1 1 C14 H30 O3 +1.168 1 5214 1 1 1 5010 1 C14 H30 O8 388030 1 1 1 1 1 1 C14 H32 N4 O2 1 17179 1 1 1 1 1 C14:5n-1,3,5,7,9 1 1 1 1 1 1 1 C15 H11 N2 1 1 1 1 1 1 1 C15 H21 N9 1 1 1 1 1 1 1 C15 H24 N4 O 1 1 1 1 1 1 1 C15 H32 N2 O2 1 1 1 1 1 1 1 C15 H32 N4 O2 1 1 1 1 18727 1 1 C15 H5 N3 O 1 1 1 1 1 1 1 C15 H8 Cl N3 O 1 22975 1 1 1 1 1 C16 H20 N9 1 1 1 1 1 1 1 C16 H22 N2 O4 1 1 1 1 1 1 68681 C16 H22 N2 O4 +2.9415 1 1 1 1 1 1 106147 C16 H28 N4 S 64950 1 1 1 1 1 1 C16 H31 N2 O2 1 1 1 1 1 1 1 C16 H35 N S2 1 5654 1 1 1 1 1 C16 H41 Cl2 N8 1 1 1 1 1 1 1 C16 H9 N2 1 1 1 1 1 1 12161 C17 H18 N3 O 1 1 1 1 11514 1 1 C17 H32 N2 O 1 1 1 1 1 1 1 C17 H34 N2 O 1 1 1 1 1 1 1 C17 H35 Cl N2 O2 1 1 1 1 1 1 1 C17 H35 N8 O2 5017 1 1 1 1 1 1 C17 H40 N3 O3 S 1 5133 1 1 1 1 1 C17 H43 N16 O7 +6.7905 1 1 1 1 1 1 1 C17 N O18 S2 1 1 1 1 1 1 1 C18 H O19 S2 1 1 1 1 1 1 1 C18 H13 N5 O15 S 1 1 1 1 1 1 1 C18 H18 N2 1 1 1 1 1 1 1 C18 H25 N2 O 1 1 1 1 1 1 5248 C18 H38 O13 1 1 1 1 1 1 1 C18 H44 N6 S3 8625 1 1 1 1 1 1 C18 H9 N2 O 1 1 1 1 1 1 22002 C19 H15 Cl N6 O4 S2 1 1 1 1 1 1 1 C19 H16 N O S 1 19809 1 1 1 1 1 C19 H23 N15 O5 1 1 1 1 1 1 1 C19 H25 N2 S +2.882 1 1 1 1 1 1 1 C19 H36 N16 O9 1 1 1 1 1 1 1 C19 H41 N O4 1 1 1 1 1 1 1 C19 H48 N16 O8 1 1 1 1 1 1 1 C19 H51 N14 O10 1 1 1 1 1 1 1 C19 H6 N5 O11 S 1 1 1 1 1 1 1 C19 N2 O17 S2 1 1 1 1 1 1 1 C20 H21 N9 S3 1 1 1 1 7469 1 1 C20 H35 N15 O2 1 46195 1 1 1 1 1 C20 H39 N14 1 1 1 1 1 1 1 C20 H42 N16 S 1 1 1 1 1 1 1 C20 H43 N 1 1 1 1 1 1 1 C20 H49 N8 O10 S 1 1 1 1 283400 1 114003 C20 H5 N3 O6 1 1 1 1 1 1 1 C21 Cl3 N2 O4 S 1 1 1 1 1 1 1 C21 H47 Cl N8 S 11104 1 1 1 1 1 1 C21 H48 Cl2 N6 O S 1 1 1 1 1 1 1 C21 H48 N3 S2 1 41851 1 1 1 1 1 C21 H52 N16 O9 1 1 1 1 1 1 1 C22 H12 N O S2 1 1 1 1 20439 1 1 C22 H39 N12 O2 1 1 1 1 1 1 1 C22 H4 O26 S 1 1 1 1 1 1 1 C22 H46 Cl N9 O 1 1 1 1 1 1 1 C22 H47 N 1 1 1 1 1 1 1 C22 H51 N5 S3 1 1 1 1 1 1 1 C22 N O19 S 1 1 1 1 1 1 1 C22:5n-3,7,10,14,18 +1.689 1 1 1 1 1 1 1 C23 H15 N2 O24 1 1 1 1 1 1 1 C23 H22 N20 O5 1 1 1 1 1 1 1 C23 H32 +1.0035 1 1 1 1 1 1 1 C23 H40 N19 O8 1 1 1 1 1 1 1 C23 H43 N S 1 1 1 1 1 1 1 C23 H44 N8 O3 1 1 1 1 1 1 1 C23 H45 N4 O2 1 1 1 1 1 1 1 C23 H50 Cl2 N3 O2 8120 1 1 1 1 1 1 C23 H52 N17 O8 1 1 1 1 1 1 1 C24 H N3 O18 S 1 1 1 1 1 1 1 C24 H13 N 1 1 1 1 1 1 19181 C24 H23 N13 S2 1 1 1 1 1 1 1 C24 H30 N4 O6 1 1 1 1 1 1 1 C24 H35 N12 O 1 10367 1 1 1 1 1 C24 H38 O S 8812 1 1 1 1 1 1 C24 H49 N22 1 1 1 1 1 1 1 C24 H56 N17 O13 1 9661 1 1 1 1 1 C24 H8 N3 O25 +7.4055 1 1 1 1 1 1 1 C25 H3 N4 O21 S 1 11194 1 1 1 1 1 C25 H34 N7 O2 1 1 1 1 1 1 1 C25 H36 N7 O2 1 1 1 1 1 1 1 C25 H45 N +3.7875 1 21974 1 1 1 1 1 C25 H45 N20 O2 1 1 1 1 1 1 1 C25 H49 Cl N O7 8577 1 1 1 1 1 1 C25 H49 N5 O4 1 9661 1 1 1 1 1 C25 H49 O S 1 1 1 1 1 1 1 C25 H5 O21 S 1 1 1 1 1 1 1 C25 H51 N8 O2 1 6776 1 1 1 1 1 C25 H52 N6 O8 S5 1 1 1 1 1 1 8199 C26 H11 N4 O28 1 12228 1 1 1 1 1 C26 H12 N3 O26 1 1 1 1 1 1 1 C26 H2 O19 S 1 1 1 1 1 1 18971 C26 H23 N10 O3 S 1 1 1 1 1 1 1 C26 H30 N11 O +2.9359999 1 1 1 1 1 1 7880 C26 H40 O8 1 1 1 1 1 1 1 C26 H40 O8 +2.5349998 1 1 1 1 1 1 1 C26 H40 O8 +3.2610002 1 1 1 1 1 1 1 C26 H46 N12 1 1 1 5894 1 1 1 C26 H46 S 1 1 1 1 1 1 1 C26 H53 N8 O2 1 6275 1 1 1 1 1 C26 H53 N8 O4 1 6686 1 1 1 1 1 C26 H54 N O10 S3 1 1 1 1 1 1 13028 C27 H2 N3 O9 1 1 1 1 1 1 1 C27 H20 N11 O15 19806 1 1 1 1 1 1 C27 H3 N5 O20 1 1 1 1 1 1 1 C27 H32 N2 1 1 1 1 1 1 194047 C27 H38 N4 O3 1 1 1 1 1 1 1 C27 H43 N18 O 1 1 1 1 1 1 1 C27 H54 Cl2 N3 O2 1 1 1 1 1 1 1 C27 H55 N10 O10 1 1 1 1 1 1 1 C27 H55 N8 O3 1 7562 1 1 1 1 1 C28 H37 N3 1 1 1 1 1 1 1 C28 H38 N4 O4 21940 1 1 1 1 1 1 C28 H46 O8 1 1 1 1 1 1 1 C28 H47 N6 O8 1 1 1 1 1 1 1 C28 H57 N8 O3 1 7531 1 1 1 1 1 C28 O28 1 1 1 1 1 1 1 C29 H36 N28 O4 1 1 1 1 1 1 1 C29 H4 N2 O21 1 1 1 1 1 1 1 C29 H48 N7 O18 1 1 1 1 1 1 1 C29 H51 N8 O3 1 1 1 11170 1 1 1 C29 H53 N11 1 1 1 1 1 1 1 C29 H56 O8 S3 1 1 1 1 1 1 17899 C29 H57 N4 O5 1 1 1 1 1 1 1 C29 H6 N5 O21 +7.5264997 1 1 1 1 1 1 1 C29 H7 N5 O16 1 1 16331 1 1 1 1 C29 H8 N6 O10 +8.424 1 1 1 11387 1 1 1 C3 Cl N O3 S3 +2.119 1 1 1 1 1 1 1 C3 H5 N +1.858 1 1 1 1 1 1 73908 C30 H51 N O12 1 126937 1 1 1 1 1 C30 H53 N15 O7 1 1 1 1 1 1 1 C30 H58 Cl O15 S4 1 1 1 1 1 1 1 C30 H67 N20 O16 1 7311 1 1 1 1 1 C31 H36 N13 O3 1 1 1 1 1 1 1 C32 H44 N8 O4 1 1 1 1 1 1 1 C32 H59 N12 1 5645 1 1 1 1 1 C33 H11 N6 O25 1 6717 1 1 1 1 1 C33 H27 N17 O11 1 1 1 1 1 1 1 C33 H31 N13 O 1 1 1 1 1 1 1 C33 H40 N11 O2 1 1 9187 1 1 1 1 C33 H43 Cl N6 O3 1 1 1 1 1 1 9286 C33 H52 N7 S2 1 1 1 1 1 1 1 C33 H55 N O S 1 1 1 7701 1 1 1 C34 H42 N2 O3 1 1 1 1 1 1 1 C34 H50 O S 1 1 1 1 1 1 1 C35 H45 N2 O2 1 1 1 1 1 1 1 C35 H68 N11 O2 1 1 1 1 1 1 1 C36 H35 O S4 1 1 1 1 1 1 1 C36 H39 O2 1 1 1 1 1 1 1 C36 H4 N O18 1 1 1 1 1 1 1 C37 H30 Cl N5 O 1 1 1 1 1 1 1 C37 H34 N O 1 1 1 1 19978 1 1 C37 H45 N3 O 1 1 1 1 1 1 1 C37 H51 N22 O2 1 13416 1 1 1 1 1 C37 H54 N14 1 1 1 1 1 1 1 C38 H19 N6 O27 1 5688 1 1 1 1 1 C38 H28 N13 O2 S2 1 1 1 1 1 1 1 C38 H64 N20 O4 1 1 1 1 1 1 1 C39 H47 N8 O3 1 1 1 1 1 1 5082 C39 H48 N25 O4 1 7476 1 1 1 1 1 C39 H57 N3 O2 1 1 1 5608 1 1 1 C39 H82 N6 O11 S 1 1 1 1 1 1 1 C4 H9 Cl O3 S3 1 1 1 1 1 1 1 C40 H Cl N4 O 1 1 1 1 6398 1 1 C40 H44 Cl N S3 1 1 1 1 1 1 1 C40 H46 N O4 S 1 1 1 1 1 1 56717 C40 H49 N20 O 1 1 1 1 1 1 1 C40 H78 N2 O2 1 1 1 1 1 1 1 C40 H80 Cl N6 O2 8676 1 1 1 1 1 1 C40 H81 N4 O S2 1 5825 1 1 1 1 1 C41 H26 N3 O3 1 1 1 1 1 1 1 C41 H78 N6 O7 S 1 1 1 1 1 1 1 C42 H28 N18 O6 S 1 1 1 1 1 1 1 C42 H32 N9 O 1 1 1 1 1 1 1 C42 H82 N2 O2 1 1 1 1 1 1 1 C42 H83 N O4 1 1 1 1 1 1 1 C43 H56 N3 8159 1 1 1 1 1 1 C45 H98 N21 O3 1 1 7772 1 1 1 1 C46 H38 N2 O 1 1 1 1 1 1 6775 C46 H67 N15 O S 1 1 1 1 1 1 1 C47 H71 Cl O13 1 1 1 1 1 1 7962 C48 H76 N10 O3 1 1 1 1 1 1 1 C48 H83 N O14 S2 1 1 1 1 1 1 1 C49 H95 N O2 S2 20267 1 1 1 1 1 1 C5 H12 N2 O S 1 1 1 1 58665 1 1 C50 H52 N13 O2 1 7456 1 1 1 1 1 C50 H7 N8 O13 1 7726 1 1 1 1 1 C51 H74 N2 O4 S4 1 1 1 1 1 1 14523 C53 H68 N8 O3 1 1 1 1 1 1 1 C55 H58 N10 O2 1 9877 1 1 1 1 1 C6 H10 N6 1 1 1 1 1 1 1 C6 H13 N2 S 1 1 1 1 1 6949 1 C6 H4 O S +8.0745 1 1 1 1 1 1 77398 C6 H9 N S 1 1 1 1 1 1 63170 C7 H12 N5 1 1 1 1 1 1 19193 C7 H13 O4 S 1 1 1 1 1 1 138386 C7 H16 N2 O3 1 10645 1 1 1 1 1 C7 H17 Cl N O4 9412 1 1 1 1 1 1 C7 H17 Cl N O4 +2.1104999 15937 1 1 1 1 1 1 C7 H17 N4 O3 S 1 1 1 1 1 1 1 C8 H14 S 1 1 1 1 1 1 191224 C8 H15 N2 O2 1 1 1 1 1 1 21465 C8 H17 Cl2 N4 O 1 1 1 1 27799 1 1 C8 H18 N2 O2 +6.285 1 1 1 1 1 1 1 C8 H2 Cl2 N S2 +2.204 1 1 1 5465 1 1 1 C8 H20 N9 O 1 1 1 1 1 1 1 C8 H22 Cl N6 1 8018 1 1 1 1 1 C8 H9 N O5 S 1 1 1 1 1 1 39314 C9 Cl3 N2 O6 S4 8256 1 1 1 1 1 1 C9 H10 Cl N 1 20667 1 1 1 1 1 C9 H11 N O2 S 1 1 1 1 1 1 88375 C9 H11 N O3 S 1 1 1 1 1 1 274313 C9 H15 N2 1 1 5470 1 1 1 1 C9 H20 O6 37321 1 1 1 1 1 1 C9 H26 N10 O 1 1 1 1 1 1 1 C9 H27 N10 1 1 1 1 1 1 1 C9 H3 1 1 1 1 1 1 9932 Callytriol C 1 1 1 1 1 1 1 Calomelanol G 1 32609 1 1 1 1 1 Calycanthidine 1 1 1 1 1 1 1 Candimine 1 1 1 1 1 1 1 Capillartemisin B 1 1 1 1 13126 1 1 Capryloylglycine +7.483 1 1 1 1 1 1 1 Cardiogenol C 1 1 1 1 1 1 12597 Carolinianine +4.4344997 1 1 36067 1 1 1 1 Carpipramine 1 1 1 1 1 1 1 Carteolol 1 1 1 1 1 1 1 Carteolol +7.7135 10145 1 1 1 1 1 1 Castanospermine +2.093 1 1 1 1 1 1 1 Cavinine +2.0180001 1 15546 1 1 1 1 1 CAY10449 1 1 1 36878 1 1 1 CAY10492 +2.2529998 1 1 1 1 1 1 15256 CAY10506 1 1 1 1 1 1 18533 CAY10506 +2.0825 1 1 1 1 1 1 8994 Cefoxitin 1 1 1 1 1 1 7076 Cer(d18:1/18:1(11Z)) 1 1 1 1 1 5513 1 Cer(d18:2/20:0) 1 1 1 1 1 5612 1 CGH 2466 1 1 1 1 1 1 1 Chamazulene 1 1 1 1 18224 1 1 Cholest-5-ene 1 6872 1 1 1 1 1 Cholic acid glucuronide 1 1 1 1 1 1 21584 Cholic acid glucuronide +3.6834998 1 1 1 1 1 1 7908 ciclopirox 1 1 1 1 1 1 1 cimicifoetiside B 1 15216 1 1 1 1 1 cis-Caryophyllene +1.087 1 5844 1 1 1 1 1 cis-Chlorobenzene dihydrodiol 1 1 1 1 1 1 1 Convolamine 1 1 1 1 1 1 1 Convoline 1 1 1 1 1 1 93837 coumarin-SAHA 1 1 1 1 1 1 30479 CPA(18:0) 1 1 7354 1 1 1 1 Cryptophycin 1 1 1 1 1 8403 1 1 Cycleanine +1.8385 1 1 1 1 13860 1 1 Cyclopentanone 1 1 1 1 1 1 1 d-Dethiobiotin 1 1 1 1 20080 1 1 Dehydroabietamide 1 1 8200 1 1 1 1 Dehydroandrosterone +1.1034999 1 1 1 1 31479 1 1 Dehydrofalcarinol 120769 1 1 1 1 1 1 Demissine 1 15118 1 1 1 1 1 Deoxymiroestrol +1.077 1 1 1 1 1 1 1 Depdecin 9502 1 1 1 1 1 1 Desacetylcolchicine 1 1 1 1 1 1 1 Desethylchloroquine 1 1 1 1 1 1 1 Desmethyl rosuvastatin 1 1 1 1 1 1 1 Desmethyldescarbamoylnovobiocin 1 1 1 1 1 1 1 D-Fructofuranose 1,2':2,3'-dianhydride 1 1 1 46271 1 1 1 DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0) 1 1 1 6365 1 1 1 DG(18:0/22:1(13Z)/0:0)[iso2] 1 1 1 1 1 1 1 DG(18:1(11Z)/18:2(9Z,12Z)/0:0) 1 1 1 1 1 1 1 DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] 1 1 1 1 1 1 1 DG(O-16:0/18:1(9Z)) 1 1 1 1 1 5814 1 D-Glucose oxime 1 1 1 1 1 1 12020 D-Glutamine 1 51319 1 1 1 1 1 Diethyl Oxalpropionate 1 1 1 1 1 1 1 Diethylcarbamazine 1 1 1 1 1 1 1 Diethylcarbamazine +4.625 1 1 1 1 1 1 1 Diethylene glycol +7.8655 1 1 1 1 1 1 56670 Dihomo-PGI2 1 1 1 1 1 1 1 Dihydrocelastryl Diacetate 1 1 1 1 1 1 1 Dihydromacarpine 9081 1 1 1 1 1 1 Dihydroxycarteolol M2 +1.9895 1 1 1 1 1 1 1 Dihydroxymelphalan +7.2174997 1 1 1 1 1 1 1 Dinoflagellate luciferin +1.4595001 1 1 1 1 1 1 1 Dinoflagellate luciferin +2.828 1 1 1 1 1 1 1 Dinoflagellate luciferin +5.998 1 1 1 1 1 1 10168 Diphenylcarbazide +1.3025 1 1 1 1 1 1 1 Dodeca-2(e),4(e)-dienoic acid isobutylamide 1 1 1 1 1 1 1 Dodecanol 1 1 1 1 1 1 1 Doisynoestrol 1 1 1 1 12108 1 1 Doisynoestrol +2.0085 1 1 1 1 8641 1 1 Dopamine glucuronide 1 1 1 1 1 1 1 Dopamine glucuronide +6.818 1 1 1 1 1 1 1 Doxepin 1 1 1 1 1 1 61824 D-Phenyllactic acid 30849 1 1 1 1 1 1 Ectoine 1 1 1 1 1 1 1 emedastine 18708 1 1 1 1 1 1 Emopamil 1 1 1 1 1 1 11340 Enicoflavine +6.347 1 1 1 1 1 1 1 ent-8-iso Prostaglandin F2? 1 1 1 1 1 1 1 ent-Corey PG-Lactone Diol +1.6730001 1 1 1 1 1 1 1 Ephedroxane 1 1 1 1 1 1 1 Epinine 1 1 1 1 1 1 31396 Epithienamycin B 1 1 1 1 1 1 18383 Epoxy (4,5?)-4,5-Dihydrosantonin 1 1 1 1 1 1 1 Estradiol-17-phenylpropionate 1 1 1 1 1 1 1 Ethyl 3-(N-butylacetamido)propionate +6.391 1 1 1 1 1 1 1 Ethyl syringate 1 1 1 13130 1 1 1 Ethyl syringate +1.6365 8569 1 1 1 1 1 1 Ethyl-imidazole carboxylate 1 1 1 1 1 1 1 Ethylketocyclazocine 1 1 1 1 1 1 20777 Ethyl-p-coumarate 1 1 1 1 1 1 1 Fagomine 1 1 1 1 1 1 1 Fampridine +5.4175 1 1 1 1 1 1 25391 Farfugin A 1 7375 1 1 1 1 1 Fasoracetam 1 1 1 1 1 1 1 Felbamate 1 1 1 1 1 1 1 Fenuron 1 1 1 1 1 1 1 Ferimzone 6209 1 1 1 1 1 1 Filicin 1 1 1 1 1 1 6319 Flavoxate 1 1 115663 1 1 1 1 Fluenetil 1 1 1 1 1 1 37905 flumethasone pivalate 1 1 1 1 1 1 1 flumethasone pivalate +3.5254998 28039 1 1 1 1 1 1 Flupenthixol-O-glucuronide +6.056 1 1 1 1 12542 1 1 Fluvoxamine +6.495 1 1 1 1 1 1 1 Formyl-5-hydroxykynurenamine 1 1 1 12556 1 1 1 Fumonisin A1 1 15574 1 1 1 1 1 Furafylline 1 1 1 1 1 1 1 Fusicoccin H 1 1 1 1 1 1 1 GA 1 1 1 1 1 1 25658 Gabunine 1 6199 1 1 1 1 1 Gibberellin A9 1 1 1 1 16675 1 1 Gingerdione 1 1 1 1 11020 1 1 Gln Asn Tyr 1 1 1 1 1 5492 1 Gloriosine 1 1 11292 1 1 1 1 Glu Gln 1 1 1 1 1 1 1 Glu Gln +7.4525 1 1 1 1 1 1 1 Glu Ile 1 1 1 1 1 1 1 Glu-P-2 1 1 1 1 1 1 1 Gly Ile Ala 1 1 1 1 1 1 1 Gly Tyr Asp 1 8326 1 1 1 1 1 Glycolic acid 1 1 1 1 1 1 29703 Goniothalenol 1 1 1 1 1 1 1 Granisetron 1 1 1 1 14380 1 1 Granisetron +3.0314999 1 1 1 1 14818 1 1 Halfordinol 1 1 1 1 1 1 13871 HC Yellow No. 4 1 1 1 1 1 1 1 Herbimycin 1 1 1 1 1 1 1 Hexanoylglycine +6.0629997 1 1 1 1 1 1 1 Hildgardtene 1 1 1 1 1 1 10724 His Arg 1 1 1 28323 1 1 1 His Lys +2.8639998 1 1 1 1 1 1 1 His Pro +6.7775 1 1 1 1 1 1 1 Histidylleucine +2.924 34768 1 1 1 1 1 1 Homatropine +4.5395 1 1 12599 1 1 1 1 Hydroxybupropion 1 1 1 1 1 1 1 Hydroxyphenoxyethylaminohydroxypropanol +1.6329999 1 1 1 1 1 1 1 Hydroxyphenoxyethylaminohydroxypropanol +6.7525 1 1 1 1 1 1 1 Hypaphorine 1 1 1 1 1 1 1 Hypusine 1 1 1 1 1 1 1 Imidazoleacetic acid 1 49181 1 1 1 1 1 Immepip +9.62 1 1 1 1 1 1 1 Indole-3-carboxaldehyde 1 1 1 1 1 1 1 Ipconazole 1 8499 1 1 1 1 1 Ipecac (Psychotrine) 1 1 1 1 1 1 1 Iprovalicarb +7.3225 21501 1 1 1 1 1 1 Isofenphos 1 1 1 1 1 1 11267 Isopropenylacetic acid 1 1 1 1 1 1 1 Istamycin AO +5.0875 1 1 1 1 1 1 1 I-Urobilin +2.394 8693 1 1 1 8663 1 1 Jasplakinolide 1 1 1 1 1 1 1 Juvabione 14914 1 1 1 1 1 1 Karakoline 1 1 1 1 1 1 1 Karwinaphthol B 1 1 1 1 1 1 1 Ketamine 1 13806 1 1 1 1 1 l-2-hydroxy-decanoic acid +1.3299999 1 1 1 1 1 1 1 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +7.3190002 1 1 1 1 1 1 1 Laserpitin 1 1 1 1 15060 1 1 L-beta-aspartyl-L-alanine +2.147 1 52431 1 1 1 1 1 Lentiginosine +1.3425 1 1 1 1 1 1 1 Lepidissipyrone 1 1 1 1 1 1 1 Leu Ala +7.8645 1 1 7566 1 1 1 7744 Leu Ala His 1 6027 1 1 1 1 1 Leu His Thr 1 8922 1 1 1 1 1 Leucomethylene blue (Reduced Methylene Blue) 1 1 1 1 1 1 31260 Leupeptin +1.1719999 5184 1 1 1 1 1 1 Leu-Val-OH 1 1 1 1 6131 1 1 Levofuraltadone 1 1 1 1 1 1 1 Levofuraltadone +3.7035 1 1 1 15220 1 1 1 L-Glutamic acid n-butyl ester 1 10754 1 1 1 1 1 L-glycyl-L-hydroxyproline 1 1 1 1 1 1 1 L-Homotyrosine +1.618 1 1 1 1 1 1 1 Linoleamide 1 1 1 1 1 1 1 Linoleamide +4.9425 1 1 1 1 1 1 1 lithocholic acid sulfate +6.3030005 15443 1 1 1 1 1 1 L-Lysine +8.948 1 1 1 1 1 1 1 Lophophorine +3.997 1 1 5828 1 1 1 1 L-Prolinamide +6.06 1 1 1 1 1 1 77912 L-Prolinamide +6.068 1 1 1 1 1 1 72328 Lucidine B 1 6921 1 1 1 1 1 L-Urobilin +2.483 1 1 1 1 1 1 1 L-Urobilin +6.068 1 1 1 1 1 1 1 Lys Arg Arg 1 1 1 1 1 1 1 Lysine 9100 1 1 1 1 1 1 M 344 1 10977 1 1 1 1 1 Maculosin 1 1 1 1 1 1 1 Mebhydrolin +8.7225 1 1 1 1 1 1 39514 Medroxyprogesterone glucuronide 1 1 1 1 1 1 5949 Mefenacet 1 1 1 1 1 1 45177 meglumine 1 1 1 1 1 1 311544 MeIQx +1.496 1 1 1 1 1 1 1 MeIQx +4.1850004 1 1 1 1 1 1 1 Melithiazole E 11979 1 1 1 1 1 1 Mepanipyrim 1 1 6277 1 1 1 1 Mescaline +7.1555 1 1 1 1 1 1 1 Met Asn 1 1 1 1 1 1 10446 Met Gln Gln 1 1 1 1 8796 1 1 Met Lys Pro 1 1 1 1 1 1 1 Metabutethamine 1 1 1 1 1 1 1 Metabutethamine +9.2465 103722 1 1 1 1 1 1 Metalaxyl +4.684 1 1 1 26989 1 1 1 Metamitron +1.0929999 1 1 1 1 1 1 1 Metamitron +1.813 6475 1 1 1 1 1 1 Meteloidine 1 29618 1 1 1 1 1 Meteloidine +7.0105 8600 1 1 1 1 1 1 Methionine 1 1 1 1 1 9499 19121 Methitural 1 1 1 1 1 1 85494 methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate 1 1 1 1 1 1 12283 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +1.77 1 1 1 1 1 1 1 Methyldopate +6.6475 1 1 1 1 1 1 1 Methyldopate +6.8044996 1 1 1 1 1 1 1 Methyl-L-NIO 1 18584 1 1 1 1 1 Methylthiobenzoylglycine 1 1 1 1 1 1 1 Methylthiouracil 1 1 1 1 1 1 68395 Metochlopramide 1 1 1 1 26803 1 1 MG(22:2(13Z,16Z)/0:0/0:0) 1 1 1 1 1 1 1 MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr 1 1 1 1 1 1 1 Mikanin 3-O-sulfate 1 1 1 1 1 1 1 Militarinone B 1 1 48614 1 1 1 1 Militarinone B +4.35 1 1 33849 1 1 1 1 Mitragynine +1.375 1 1 1 1 1 1 1 Monocerin 1 1 1 1 1 1 10142 Monocrotaline +4.806 1 1 1 1 11816 1 1 Monocyclic botryococcane 1 1 1 1 1 1 1 Monoethyl phthalate 1 1 1 1 1 1 1 MRE-269 +1.3205 1 1 5389 1 1 1 9249 Mucronine B 1 1 1 1 1 1 1 Multiflorine 1 1 1 1 1 1 1 Muscimol +5.5670004 1 1 1 1 1 1 1 Musk xylene 1 1 1 1 1 1 252635 Mycolipenic acid (C25) 1 1 1 1 1 1 1 Mycophenolate mofetil 1 1 1 1 31060 1 1 N-(3,4-Dichlorophenyl)-malonamate 1 1 1 1 28639 1 1 N-(3-Indolylacetyl)-L-isoleucine 1 1 1 1 1 1 1 N-(3S-hydroxy-butanoyl)-homoserine lactone 1 6232 1 1 1 1 1 N(6)-(Octanoyl)lysine 1 1 1 1 1 1 1 N(alpha)-Benzyloxycarbonyl-L-leucine +6.272 11929 1 1 1 1 1 1 N(alpha)-Benzyloxycarbonyl-L-leucine +6.9075003 68996 1 1 1 1 1 1 N,N-Diethylphenylacetamide +6.5725 1 1 1 1 1 1 1 N,N-dimethylhistidine 1 1 1 1 1 1 1 N,O-Didesmethylvenlafaxine 1 1 1 1 1 1 1 N,O-Didesmethylvenlafaxine +4.611 60008 1 1 1 1 1 1 N,O-Didesmethylverapamil 1 1 47450 1 1 1 1 N6-Methyl-2'-deoxyadenosine 1 1 1 1 1 1 1 N-a-Acetylcitrulline 1 1 1 1 1 1 1 N-Acetyl-aspartyl-glutamate 1 1 1 1 1 1 11709 N-Acetylimidazole +3.9645 1 1 1 1 1 1 1 N-Acetylimidazole +7.701 1 1 1 1 1 1 22006 N-Acetyl-p-benzoquinonimine 1 1 1 1 1 1 110682 N-Acetylserine 1 1 1 1 1 1 54433 Naloxol 1 1 1 1 1 1 5397 Nap-Nap-OH 1 1 1 1 1 1 1 Nap-Nap-OH +3.0275002 1 1 1 1 1 1 1 N-Benzylformamide 1 1 1 1 1 1 1 N-Benzyloxycarbonylglycine 1 1 1 1 1 1 1 N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine 1 1 1 1 1 8551 1 N-Cyclohexylformamide +5.6095 1 1 51903 1 1 1 1 N-Desmethylclobazam 1 1 1 1 32448 1 1 N-Desmethylnefopam glucuronide 1 1 1 1 1 1 1 Nefopam 1 1 1 1 1 1 23516 Nerol 1 1 1 1 1 1 1 Neurodazine +1.8585 1 1 1 1 1 1 1 Neurodazine +6.0594997 1 1 1 1 1 1 1 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine 1 16830 1 1 1 1 1 Ngamma-Nitro-L-arginine 1 1 1 1 1 1 12207 NH-DVal(NMe)-Val-OMe 1 1 1 1 1 1 1 N-heptanoyl-homoserine lactone +1.4219999 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +1.676 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +2.5025 1 17094 1 1 1 1 1 N-Hydroxypentobarbital 1 1 1 1 1 1 1 Nicotinamide riboside 1 1 1 1 1 1 1 Nicotinamide riboside +1.4165001 1 1 1 1 1 1 1 Niguldipine 1 1 1 1 1 1 1 N-isovalerylglycine +1.7674999 1 1 7507 1 1 1 1 N-isovalerylglycine +5.842 1 1 12255 1 1 1 1 Nitramine 1 1 1 1 1 1 1 N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine 1 1 72280 1 1 1 1 N-Methyltyramine 1 1 1 1 1 1 52110 N-Monomethyl-2-aminoethylphosphonate 1 1 6568 1 1 1 1 N-Nitrosodi-n-propylamine 1 1 196158 1 1 1 1 N-nonanoyl-L-Homoserine lactone 1 1 1 1 1 1 23563 Nonanoyl-CoA 1 7295 1 1 1 1 1 Nonanoyl-CoA +1.014 1 1 1 1 1 1 1 Nonate 1 1 1 1 1 1 1 Normeperidinic acid glucuronide 1 6859 1 1 1 1 1 Noroxymorphone 1 1 1 1 1 1 29465 Noroxymorphone +2.2745 1 1 1 1 1 1 16093 N-palmitoyl phenylalanine 1 1 1 1 1 1 1 N-undecanoyl-L-Homoserine lactone 1 1 1 1 1 1 1 O-?-D-Xylosylzeatin 1 1 1 1 1 1 1 O-Acetylhomoserine 1 1 1 1 1 1 1 O-Acetylhomoserine +2.481 1 1 1 1 1 1 9120 Obtusilic acid +1.143 1 1 1 1 1 1 1 Octylamine 1 1 1 1 1 1 1 O-Desmethylvenlafaxine 54800 1 1 1 1 1 1 O-Desmethylverapamil 1 1 131645 1 1 1 1 Okadaic acid 1 15139 1 1 1 1 1 Olanzapine 1 1 1 1 1 1 1 Olanzapine +3.5809999 1 1 1 1 29008 1 1 Olanzapine +4.1235 1 1 1 1 1 1 1 Olanzapine +4.27 1 1 1 1 1 1 1 Olomoucine 1 1 1 1 1 1 1 Omeprazole sulfide 1 1 1 1 1 1 12717 Omeprazole sulfide +1.5044999 1 20679 1 1 1 1 1 Ornaline 1 1 10267 1 5933 1 1 Orthothymotinic Acid 1 1 1 1 1 1 1 Oxamflatin 1 1 1 1 1 1 9635 Oxfendazole 1 1 1 1 1 1 11919 Oxidized Latia luciferin 1 1 1 1 1 1 1 PA(13:0/18:3(6Z,9Z,12Z)) 1 1 1 1 1 1 1 PA(13:0/18:4(6Z,9Z,12Z,15Z)) 1 1 1 1 1 1 1 Panaxynol 1 1 1 1 1 1 1 Pantetheine 1 1 1 1 76429 1 1 para-Benzoquinone dioxime +1.734 1 1 1 1 1 1 1 Paravallarine 1 1 1 1 1 1 1 Pargyline +6.3295 1 1 1 1 1 1 1 PE(17:2(9Z,12Z)/0:0) 1 1 1 1 1 1 1 PE(18:1(9Z)/0:0) 1 1 1 1 1 1 1 PE(19:0/0:0) 1 6473 1 1 1 1 1 PE(O-16:0/18:3(9Z,12Z,15Z)) 1 11649 1 1 1 1 1 Pefurazoate 1 1 1 1 1 1 7529 Pelargonyl acetic acid 1 1 1 1 1 1 1 Pentetic acid 11363 1 1 1 1 1 1 Pentobarbital 1 1 1 1 1 1 1 Perindopril lactam 1 1 1 1 1 1 1 Perindopril lactam +7.535 1 1 1 1 1 1 1 Perindoprilat lactam A +1.62 1 1 1 1 1 1 1 Perindoprilat lactam A +7.4085 1 1 1 1 1 1 1 PG(12:0/17:0) +1.023 1 109202 1 1 1 1 1 PG(14:0/18:3(9Z,12Z,15Z)) 1 1 1 1 1 1 1 PG(19:1(9Z)/0:0) 1 1 1 1 1 1 7780 Phalaenopsine T 10620 1 1 1 1 1 1 Phe Cys 1 1 1 1 1 1 18906 Phe Phe Gln 1 1 1 1 1 1 1 Phe Phe Gln +5.729 1 1 1 1 1 1 1 Phe Thr 1 1 1 1 1 1 1 Phe Thr Cys 1 1 1 1 1 1 72064 Phenformin 1 1 1 1 1 1 1 Phenylbutyrylglutamine 1 1 1 1 1 1 1 Phenyltoloxamine 1 1 1 1 1 1 1 p-Hydroxygliquidone 1 1 1 1 1 1 1 p-Hydroxymexiletine 1 1 1 1 7144 1 1 p-Hydroxynorpseudoephedrine +3.6155 1 1 1 1 1 1 1 Phytuberin 1 1 1 1 20482 1 1 PI(12:0/12:0) +7.3865004 1 1 1 1 1 1 1 PI(12:0/15:0) 1 7520 1 1 1 1 1 PI(18:0/16:1(9Z)) 1 1 1 1 1 1 1 Picrasin A 1 1 1 1 1 1 1 Pikromycin +1.9025 1 1 1 1 1 1 1 Pikromycin +3.2605 1 1 1 1 1 1 1 Pinnasterol 1 1 1 1 1 1 1 PIP(20:1(11Z)/18:2(9Z,12Z)) 1 7126 1 1 1 1 1 Piperideine 1 37139 1 1 1 1 1 Platydesmine 1 1 1 1 12474 1 1 Pleurostyline 1 1 1 1 1 1 1 Polygonolide +1.253 1 1 1 1 1 17009 1 Populin 1 1 1 1 1 1 1 Practolol 1 1 1 1 1 1 1 pregnan-21-ol 1 1 1 1 1 1 1 Pro Gly Ile 1 1 1 1 1 1 1 Pro His Glu 1 1 1 1 1 1 1 Pro Phe Tyr 1 1 1 1 1 1 1 Pro Val Val 1 1 1 1 1 1 1 Proacacipetalin 1 1 1 1 1 1 1 Prohydrojasmon 1 1 1 1 1 1 1 Propicillan 14352 1 1 1 1 1 1 Propiomazine 1 1 1 1 1 1 1 Propoxur +1.4725001 1 1 1 1 1 1 1 Propoxur +1.7019999 1 1 1 1 1 1 1 Prosafrinine 1 1 1 1 1 1 1 Prosopinine +1.1194999 1 1 1 1 1 1 1 Prostaglandin D2-biotin 1 1 1 1 1 1 1 Prostaglandin E2-biotin 1 1 1 1 1 1 1 Prothiocarb 1 1 1 1 1 1 1 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1 PtdIns-(1,2-dihexanoyl) 1 1 1 1 1 1 1 Pyridostigmine 1 1 1 1 1 1 1 Quinamide Isopropylidene 1 1 1 1 1 1 1 QX-314 1 1 1 1 5045 1 1 Reduced 2,6-Dichlorophenolindophenol 1 1 1 1 1 1 1 Remikiren +4.8105 1 1 1 1 1 1 1 Retinyl glucuronide 1 1 1 1 1 1 1 Retinyl glucuronide +2.5349998 1 1 1 1 1 1 1 Retinyl glucuronide +3.2575002 1 1 1 1 1 1 1 Rifamycin 1 32675 1 1 1 1 1 Rilmenidine 1 1 17500 1 1 1 1 Rishitin 1 1 1 1 1 1 1 Rivastigmine 118987 1 1 1 1 1 1 Rosmarinine 1 7285 1 1 1 1 1 Samandarine 1 1 1 1 1 1 1 SB 200646 1 9080 1 1 1 1 1 Scarlet Red 1 1 1 1 1 1 1 Scopolamine 1 1 24030 1 1 1 1 Scopolamine N-oxide 1 1 1 1 1 1 9850 Scorpioidin 6461 1 1 1 1 1 1 Secnidazole +3.6115 1 1 1 1 1 1 1 sec-o-Glucosylhamaudol 1 24235 1 1 1 1 1 Ser His His 1 16003 1 1 1 1 1 Ser Ser Ser 1 1 1 1 1 1 13326 Ser-Gly-OH 1 1 1 1 1 1 71030 Serratanidine 1 1 1 1 1 1 1 Serratine 13051 1 1 1 1 1 1 Simvastatin-6'-carboxylic acid 1 1 1 1 15476 1 1 Slaframine 1 1 20836 1 1 1 1 Songorine 1 1 1 1 1 1 1 Sotalol 1 1 1 1 1 1 26713 Sphaerodiene 1 1 1 1 1 1 1 Spiperone 1 1 1 1 1 1 1 Spisulosine 1 1 1 1 1 1 1 Spongipregnoloside D 1 47773 1 1 1 1 1 stigmast-25-en-3?-ol +1.4 1 1 1 1 1 1 1 Strophanthidin Semicarbazide 1 1 1 1 1 1 1 SU 5416 1 1 1 1 1 1 1 Suxibuzone 1 1 1 1 1 1 7229 Tecomine 1 1 1 1 1 1 1 Tecostanine 1 1 1 1 1 1 1 Telithromycin 1 7788 1 1 1 1 1 Tenuazonic acid 1 1 1 1 1 1 1 Terbucarb 8049586 1 1 1 1 1 1 Testosterone phenylpropionate 1 1 20447 1 1 1 1 Tetradecylamine +4.2875004 1 1 20737 1 1 1 1 Tetranor-PGEM-d6 1 1 1 1 1 1 8404 Tetranor-PGF1alpha +4.7539997 1 1 1 1 1 1 1 TG(10:0/10:0/10:0) 1 1 1 1 1 1 1 Thapsigargin 1 1 1 1 7644 1 1 Thiothixene 1 1 1 1 16591 1 1 Thr Gly Ser 1 1 1 1 1 1 35415 Thr Gly Ser +7.7 1 1 1 1 1 1 26309 Thr Ile 1 8605 1 1 1 1 1 Tolnaftate 1 1 1 1 1 1 34029 Toluene +1.144 1 1 17858 32210 1 1 1 Totarol-19-Carboxylic Acid +1.8885 1 1 1 1 1 1 1 Toxoflavine 1 1 1 1 1 1 1 Trandolaprilat 1 1 1 1 1 1 19922 Triazamate 1 1 1 1 1 1 35374 Triazamate +8.6145 1 1 1 1 1 1 117295 Tricaine +7.3739996 1 1 1 1 1 1 1 Trichostatin A +6.1394997 1 1 1 1 1 1 1 Trichothecin 1 1 1 1 13911 1 1 Tridesacetoxykhivorin 1 1 1 1 1 1 1 Trillenogenin 1 1 1 1 1 1 1 Trimedlure 1 1 1 1 1 1 1 Triprolidine 1 1 1 1 1 1 1 Troglitazone sulfate +1.0325 1 1 1 1 1 1 1 Tromethamine +6.3055 1 1 1 1 1 1 1 Trp Trp 1 1 1 1 1 1 1 Trp Val Pro 1 283390 1 1 1 1 1 Tuliposide A 1 1 1 1 1 1 26252 Tumonoic Acid D 1 1 1 1 1 1 1 Tussilagine 1 1 1 1 1 1 1 Tyr Leu Val 1 1 1 1 1 1 1 Tyr Met Glu +6.5425 1 1 1 1 1 1 13084 Tyr Tyr 1 1 1 1 1 1 1 Tyr Tyr Lys 1 1 1 1 1 1 1 Tyramine-O-sulfate 1 9809 1 1 1 1 1 Ubisemiquinone 1 1 1 1 1 1 13569 Val Arg Cys 1 1 1 1 1 1 1 Val Arg Val 1 1 1 1 1 1 1 Val Gly Val 1 1 1 1 1 1 1 Val His Lys 1 1 1 1 1 1 1 Val Phe Val 1 1 1 1 1 1 30991 Val Phe Val +2.0945 1 1 1 1 1 1 26071 Verapamil 1 1 1305822 1 1 1 1 VPGPR Enterostatin +8.0585 1 1 1 1 1 1 1 W123 +4.6785 1 1 12942 1 1 1 1 W123 +7.462 29483 1 1 1 1 1 1 W123 +7.5655003 8427 1 1 1 1 1 1 Westiellamide 6753 1 1 1 1 1 1 Zalcitabine 1 1 1 1 1 1 1 Zaprinast +6.545 1 1 1 1 1 1 30640 Z-Arg-Arg-NHMec 1 1 1 1 1 1 1 Zinnolide +6.583 1 1 1 1 1 1 1 Zolpidem Metabolite II 1 1 1 115424 1 1 1 (-)-Fusicoplagin A 1 1 1 1 1 1 1 (-)-Hygroline +5.039 1 1 1 1 1 1 1 (-)-Sedamine 1 1 1 1 1 1 1 (+)-Atherospermoline 1 1 1 1 1 1 1 (+)-Serradiol 1 1 1 1 6517 1 1 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +4.696 1 1 1 1 1 1 1 (±)8-gingerol +1.158 1 1 1 1 1 1 1 (±)-Ibuprofen +1.336 1 1 1 1 1 1 1 (10S)-Juvenile hormone III acid diol +1.689 1 1 1 1 1 1 1 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester 1 1 1 1 1 1 1 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.657 1 1 1 1 1 1 1 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +4.813 1 1 1 1 1 1 1 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid 1 1 1 1 1 1 1 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.34 1 1 1 1 1 1 1 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine 1 1 1 1 1 1 1 (3Z)-Phytochromobilin +1.17 1 1 1 1 1 1 5327 (4OH,8Z,t18:1) sphingosine +1.29 1 1 1 1 1 1 1 (R)-(+)-2-Pyrrolidone-5-carboxylic acid 1 1 1 1 1 1 1 (R,S)-Nicotine 1 1 1 1 1 1 1 (S)-(-)-1,1'-Bi-2-naphthol 1 1 1 1 1 1 1 (S)-Piperidine-2-carboxamide +9.334 1 1 1 1 1 1 1 ?-3 Arachidonic Acid ethyl ester 1 1 1 1 1 1 1 ?-Alanyl-L-arginine 1 1 1 1 1 1 1 ?-Glutamyl-?-aminobutyraldehyde 1 1 1 1 1 1 1 ?-Glutamyl-?-aminobutyraldehyde +3.302 1 1 1 1 1 1 1 ?-PHENYL-gamma-Aminobutyric Acid +1.473 1 1 1 1 1 1 1 ?-vinyl acrylic acid 1 1 1 1 1 1 1 1-(3-Aminopropyl)-4-aminobutanal +2.719 1 1 1 1 1 1 1 1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.067 1 1 1 1 1 1 1 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +2.863 1 1 1 1 1 1 1 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +3.215 1 1 1 1 1 1 1 1,1,2-Triphenylpropane +1.262 8738 1 1 1 1 1 1 1,1-Bis(4-hydroxyphenyl)ethane 1 1 1 1 1 1 1 1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.267 1 1 1 1 1 1 1 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid 1 1 1 1 1 1 6341 1,2-Epoxybutane 1 1 1 1 1 1 1 1,2-Epoxybutane +1.281 1 1 1 1 10525 1 1 1,3,5-Trimethoxybenzene 1 1 1 5570 1 1 1 1,7-Dihydroxytacrine 1 1 1 1 1 1 5841 1,8-Diazacyclotetradecane-2,9-dione +5.534 1 1 1 1 1 1 1 1?,3?,4?-p-menthane-3,8-diol 1 1 1 1 1 1 1 10-[3]-ladderane-decanoic acid 1 1 1 1 1 1 1 1001.2779@1.008 1 1 1 1 1 1 1 1003.2756@1.011 1 1 1 1 1 1 1 1027.0562@1.08 1 5413 1 1 1 1 1 1053.2872@1.176 1 1 1 1 1 1 1 1058.2789@1.035 1 1 1 1 1 1 1 1072.2983@1.006 1 1 1 1 6559 1 1 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.1 1 1 1 1 1 1 1 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.513 1 1 1 1 1 1 1 10-keto stearic acid +1.135 1 1 1 1 1 1 1 10-nitro-9E-octadecenoic acid 1 1 1 1 1 1 1 11(S)-HEPE +1.099 1 1 1 1 1 1 1 113.12@5.499 1 1 1 1 1 1 1 1132.2731@1.008 1 1 1 1 1 1 1 1133.2693@1.007 1 1 1 1 1 1 1 1146.3192@1.007 1 1 6419 1 1 1 1 1149.3143@1.007 1 1 1 1 1 1 1 115.0705@6.058 1 1 1 1 1 1 1 1150.3134@1.006 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 1 1 1 1 1 1 11E,13-Tetradecadienyl acetate 1 1 1 1 1 1 1 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid 1 1 1 1 1 1 1 11-Ketoetiocholanolone +1.17 1 1 1 1 1 1 1 11-Ketoetiocholanolone +1.264 1 1 1 1 1 1 1 11-lauroleic acid +1.42 1 9173 1 1 1 1 1 12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid 1 1 1 1 1 1 1 1210.8988@1.105 1 1 1 1 1 1 1 1211.8973@1.105 1 1 1 1 1 1 1 123.0174@7.352 1 1 1 1 1 1 1 1241.7944@1.001 1 5218 1 1 1 1 1 1245.7539@5.673 1 1 1 1 1 1 1 1277.3217@1.041 1 1 1 1 1 1 1 1277.3423@1.288 1 1 1 1 1 1 1 1295.353@1.013 1 1 1 1 1 1 1 1297.3525@1.012 1 1 1 1 1 1 1 12-methyl-10-oxo-tridecanoic acid 1 1 1 1 1 1 1 12R-HETrE 1 5222 1 1 1 1 1 12S-acetoxy-punaglandin 5 +1.088 1 1 1 1 1 1 1 12S-acetoxy-punaglandin 5 +1.128 1 1 1 1 1 1 1 131.0945@4.845 1 1 1 1 1 1 1 134.1134@4.946 1 1 1 1 1 1 1 134.1136@5.718 1 1 1 1 1 1 1 1347.7356@5.705 1 1 1 1 1 1 1 1351.3395@1.067 1 1 1 1 1 1 1 1353.3618@1.332 1 1 1 1 1 1 1 1370.3707@1.022 1 1 1 1 1 1 1 1395.7415@5.699 1 1 1 1 1 1 1 13-Deoxytedanolide +1.468 1 1 1 1 1 1 1 13-Deoxytedanolide +1.72 1 1 1 1 1 1 1 1400W 1 1 1 1 1 1 1 142.9516@6.887 1 1 1 1 1 1 1 143.1125@5.098 1 1 1 1 1 1 1 1442.3931@1.036 1 1 1 1 1 1 1 149.1234@7.708 1 1 1 1 1 1 1 14R-hydroxy-11Z-eicosenoic acid 1 1 1 1 1 1 1 1516.41@1.063 1 1 1 1 1 1 1 152.1231@1.426 1 1 1 1 1 1 1 155.1383@5.681 7062 1 1 1 1 1 1 15-epi-15-A2c-IsoP 1 1 1 1 1 1 1 15-HETE-G 1 1 1 1 1 1 1 15-oxo-18Z-tetracosenoic acid 1 1 1 1 1 1 1 15-Oxo-5?-cholan-24-oic Acid +1.051 1 1 1 1 1 1 1 15R-PGE2 methyl ester, 15-acetate 1 1 1 1 1 1 1 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester 1 1 1 1 1 1 1 161.1611@9.131 1 1 1 1 1 1 1 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione 1 1 1 1 1 1 1 178.1038@6.612 1 1 1 1 1 1 1 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one +1.125 1 1 1 1 1 1 1 17beta-Methylestra-1,3,5(10)-trien-3-ol +7.948 1 1 1 1 1 1 1 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 1 1 1 1 1 1 1 17-hydroxyandrostane-3-glucuronide 1 1 1 1 1 1 1 17-oxo-20Z-hexacosenoic acid 1 1 1 1 1 1 1 181.1029@2.787 1 1 1 1 1 1 1 185.9734@7.173 1 6739 1 1 1 1 1 185.9737@7.53 1 1 1 1 1 1 1 187.0798@3.261 1 1 1 1 1 1 1 19(R)-hydroxy-PGB2 1 5036 1 1 1 1 1 19-oxo-22Z-octacosenoic acid 1 1 1 1 1 1 1 1-Aminocyclohexanecarboxylic acid +6.065 1 1 1 1 1 1 1 1-Aminocyclohexanecarboxylic acid +7.973 1 1 1 1 1 1 1 1-Benzyl-1,2,3,4-tetrahydroisoquinoline 1 1 1 1 1 1 1 1-Hexen-1-ol 1 1 1 1 1 1 1 1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide 1 1 1 1 1 1 1 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +6.515 1 1 1 1 1 1 1 1-Methylhypoxanthine +2.587 1 1 1 1 1 1 1 1-Methylhypoxanthine +2.74 1 1 1 1 1 1 1 1-Naphthylamine +1.528 1 1 1 1 1 1 1 1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.287 1 1 1 1 1 1 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene 1 1 1 1 1 1 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene +2.098 1 1 1 1 1 1 1 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol 1 1 1 1 1 1 1 1-O-alpha-D-glucopyranosyl-1,2-eicosandiol 1 1 1 1 1 1 1 1-Phenylbiguanide +6.426 1 1 1 1 1 1 1 1-Pyrroline +5.592 1 1 1 1 1 1 1 2-(1-Aziridinyl)ethanol +5.599 1 1 1 1 1 1 1 2-(beta-D-Glucosyl)-sn-glycerol +3.324 1 1 1 1 1 1 1 2-(diethylamino)-4'-hydroxy-Propiophenone 1 1 1 1 1 1 1 2,3,5-Trimethacarb +6.914 1 1 1 1 1 1 1 2,3-Dihydroxynaphthalene +1.494 1 1 1 1 1 1 1 2,3-Diketo-13,14-dihydro-PGF1a 1 1 1 1 1 1 1 2,3-dinor Thromboxane B1 +1.07 1 1 1 1 1 1 1 2,4,7-tridecatrienal +1.107 1 1 1 1 1 1 1 2,4,7-tridecatrienal +1.464 1 1 1 1 1 1 1 2,4-heptadienal 1 1 1 1 1 6741 1 2,4-octadienal 1 1 1 1 1 1 1 2,5-undecadienal 1 1 1 1 1 1 1 2,5-undecadienal +6.441 1 1 1 1 1 1 1 2,6-Diamino-4-nitrotoluene +4.256 1 1 1 1 1 1 1 2,6-Dimethoxyphenol 1 1 1 1 1 1 1 208.1105@1.113 1 1 1 18142 1 1 1 20-HETE-d6 1 1 1 8695 1 1 1 215.0997@2.766 1 1 1 1 1 1 1 231.1485@6.602 1 1 1 1 1 1 1 235.1428@6.762 1 1 1 1 1 1 1 238.1474@1.508 1 1 1 1 1 1 1 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol 1 1 1 1 1 1 1 244.2129@1.273 1 1 1 1 1 1 1 247.1517@1.14 5564 1 1 1 1 1 1 26-Hydroxybrassinolide +1.102 1 1 1 11689 1 1 1 26-Hydroxybrassinolide +1.263 1 1 1 1 1 1 1 271.2262@6.196 1 1 1 1 5149 1 1 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +1.2 1 1 1 1 1 1 1 27-Norcholestanehexol +1.256 1 1 1 1 1 1 1 283.324@4.275 1 1 1 1 1 1 1 289.1706@1.564 1 1 1 1 1 1 1 289.1889@1.64 1 8381 1 1 1 1 1 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol 1 1 1 1 1 1 1 2alpha-Methylpregn-4-ene-3,20-dione 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-3-methyl-1-butanol +5.621 1 1 1 1 1 1 1 2-amino-4-cyano-butanoic acid 1 1 1 1 1 1 1 2-amino-4'-hydroxy-Propiophenone 1 1 1 1 1 1 1 2-amino-4'-hydroxy-Propiophenone +2.133 1 1 1 1 1 1 18767 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +7.869 1 1 1 1 1 1 1 2-amino-tetradecanoic acid 1 1 1 1 1 1 1 2-amino-tetradecanoic acid +4.135 1 1 1 1 1 1 1 2-Benzimidazolylguanidine +7.707 1 1 1 1 1 1 1 2-Chloro-1,4-naphthoquinone 1 1 1 1 1 1 1 2-Dehydro-3-deoxy-L-rhamnonate 1 1 1 1 1 1 1 2-Deoxy-2-dimethylamino-alpha-D-Glucose 1 1 1 1 1 1 9779 2-Ethyl-2-methyl-3-hydroxysuccinimide +2.755 1 1 1 1 1 1 1 2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- 1 1 1 1 1 1 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.398 1 1 1 1 1 1 1 2-hydroxy-4- (methylthio) butyric acid +3.388 1 1 1 1 1 1 1 2-Imino-4-methylpiperidine +4.792 1 1 5995 1 1 1 1 2-methyl-3-Pyrimidin-2-yl-Propionic Acid 1 1 1 1 1 1 1 2-methylbutanal oxime 1 10343 1 1 1 1 1 2-methyl-tridecanedioic acid +1.652 1 1 1 1 1 1 1 2-Oxo-6-methylthiohexanoic acid 1 1 1 1 1 1 1 2-oxo-docosanoic acid +4.595 1 1 1 1 1 1 1 2-oxo-dodecanoic acid +1.218 1 1 1 1 1 1 1 2R-aminoheptanoic acid +1.449 1 1 1 1 1 1 1 2-Succinylbenzoate 1 1 1 1 1 1 1 3-(6'-Methylthio)hexylmalic acid +1.595 1 1 1 1 1 1 1 3,3-Difluoro-5alpha-androstan-17beta-yl acetate 1 1 1 1 1 1 1 3,4,5-Trimethoxytoluene +2.46 1 1 1 1 1 1 1 3,4-Dihydrospheroidenone 1 1 1 1 1 1 1 3,4-Dihydroxy-3,4-dihydro-9-fluorenone 1 1 1 1 1 1 1 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +1.228 1 1 1 1 1 1 1 3,5-dichlorosalicylic acid 1 1 1 1 1 1 1 3,6-Dideoxy-L-galactose 1 1 1 1 1 1 1 3,6-dioxo-decanoic acid +1.368 1 1 1 1 1 1 1 3,7,23-Trioxo-5?-cholan-24-oic Acid 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.137 1 1 1 1 1 1 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.527 1 1 1 1 1 1 1 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +1.326 1 1 1 1 1 1 1 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +1.187 1 1 1 1 1 1 1 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +4.138 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.478 1 1 1 1 1 1 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.518 1 1 1 1 1 1 1 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.239 1 1 1 1 1 1 1 3?-Hydroxy-5?-chol-7-en-24-oic Acid 1 1 1 1 1 1 1 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.246 1 1 1 1 1 1 1 302.1273@1.577 1 1 1 1 1 1 1 311.3548@4.219 1 1 1 1 1 1 1 329.2542@1.082 1 1 1 1 1 1 1 331.1064@1.439 1 1 1 1 1 1 1 331.9547@1.22 1 1 1 8251 1 1 1 333.2166@1.075 1 1 1 1 1 1 1 335.0071@2.902 1 1 1 1 1 1 1 336.877@2.163 1 1 1 1 1 1 1 343.2212@1.071 1 1 1 1 1 1 1 360.2317@1.232 1 1 1 1 1 1 1 363.1699@1.264 1 1 1 1 1 1 1 384.3714@5.067 1 1 1 1 1 1 1 385.3271@1.091 1 1 1 1 1 1 1 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide +6.516 1 1 1 1 1 1 1 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid +1.339 1 1 1 1 1 1 1 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.199 1 1 1 1 1 1 1 3-Amino-4-hydroxybenzoic acid 1 1 1 1 1 1 1 3-Aminoquinoline 1 8151 1 1 1 1 1 3beta-Acetoxy-4-oplopanone 1 1 1 1 1 1 1 3-Buten-1-amine +5.163 1 1 1 1 1 1 1 3-Epimacronine 1 9682 1 1 1 1 1 3-Hydroxy-1-indanone +1.078 1 1 1 1 1 1 1 3-hydroxy-dodecanedioic acid +1.497 1 1 1 1 1 1 1 3-Hydroxyisovalerylcarnitine +1.212 1 1 1 1 1 1 1 3-Methoxyestra-1,3,5(10),16-tetraene +1.501 1 1 1 1 1 1 18908 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol 1 1 1 1 1 1 1 3-Methylbutanamine +4.68 1 1 1 1 1 1 1 3-Methyluridine 1 1 1 1 1 1 1 3-O-Methylisoetharine 1 5242 1 1 1 1 1 3-O-Methylrimiterol +6.508 1 1 1 1 1 1 1 3-oxohexacosanoic acid 1 5106 1 1 1 1 1 3-oxo-nonanoic acid +6.269 1 1 1 1 1 1 1 3R-hydroxy-tetradecanoic acid +1.247 1 9616 1 1 1 1 1 4-(dimethylamino)cinnamaldehyde 1 1 1 1 1 1 1 4-(dimethylamino)cinnamaldehyde +4.675 1 1 1 1 1 1 1 4-(Hydroxylamino)-N,N-dimethylaniline 1 1 1 1 1 1 1 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] 1 1 1 1 1 1 1 4,4'-Sulfonyldiphenol 1 1 1 1 1 1 1 4,5'-Dimethylangelicin 1 1 1 1 1 1 1 4,5'-Dimethylangelicin +3.153 1 1 1 1 1 1 1 4,7,10,13,16,19-Docosahexaynoic acid 1 1 1 1 1 1 1 428.2357@1.239 1 1 1 1 1 1 1 428.3081@1.249 1 1 1 1 1 1 1 432.7326@5.796 1 1 1 1 1 1 1 435.2141@1.434 1 1 1 1 1 1 1 442.7669@5.706 1 1 1 1 1 1 1 449.3015@1.175 1 1 1 1 1 1 1 451.3874@1.205 1 5368 1 1 1 1 1 464.7769@6.265 1 1 1 1 1 1 1 473.3193@2.757 1 1 1 1 1 1 1 473.7853@6.099 1 1 1 1 1 1 1 480.1931@1.396 1 1 1 1 1 1 6782 488.8091@6.25 1 1 1 1 1 1 1 495.7987@6.232 1 1 1 1 1 1 1 495.7988@6.314 1 1 1 1 1 1 1 495.7988@6.359 1 1 1 1 1 1 1 496.8064@6.499 1 1 1 1 1 1 1 497.3777@1.086 1 1 1 1 1 1 1 4-Amino-2-hydroxylamino-6-nitrotoluene 1 1 6847 1 1 1 1 4-Amino-2-nitrotoluene +2.524 1 1 1 1 1 1 1 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline 1 1 1 1 1 1 1 4-Aminomethylindole +1.809 1 1 1 1 1 1 1 4-Aminomethylindole +2.752 1 1 1 1 1 1 1 4-Aminomethylindole +6.156 1 1 1 1 1 1 1 4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide 1 1 1 1 1 1 1 4E-Tridecenyl acetate 1 1 1 1 1 1 1 4-Heptyloxyphenol +1.33 1 1 1 1 1 1 1 4-Heptyloxyphenol +8.057 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone +1.877 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone +2.329 1 1 1 1 1 1 1 4-Hydroxy-2-quinolone +2.372 1 1 1 1 1 1 1 4-Hydroxyfurano[2'',3'':6,7]aurone 1 1 1 1 1 1 1 4-Hydroxyphenylretinamide 1 1 1 6931 1 1 1 4-Methylaminobutyrate +6.603 1 1 1 1 1 1 1 4-Methylhistamine +7.272 1 24835 1 1 1 1 1 4-Naphthalimidobutyric Acid 1 1 1 1 1 1 1 4-Nitroestrone 1 1 1 1 1 1 1 4-Nitrotoluene +1.788 1 1 1 1 1 1 1 4-octenal +1.145 1 1 1 1 1 1 1 4-Oxo-1-(3-pyridyl)-1-butanone +2.414 1 1 1 1 1 1 9358 4-Oxo-1-(3-pyridyl)-1-butanone +3.581 1 1 1 1 1 1 12288 4-PIOL +7.914 1 1 1 1 1 1 1 4S,5S-antillatoxin A 1 1 1 1 1 1 1 4-Sulfobenzyl alcohol 1 1 1 1 1 1 1 4-Vinylcyclohexene +1.104 1 1 1 1 1 1 1 5?-Cholane-3?,6?,24-triol 1 1 1 1 1 1 1 5?-Cholestane-3?,7?,25,26-tetrol 1 1 1 1 1 1 1 5?-Cyprinolsulfate +1.353 1 1 1 1 1 1 1 510.8217@6.364 1 1 1 1 1 1 1 517.8113@6.493 1 1 1 1 1 1 1 518.8195@6.624 1 1 1 1 1 1 1 520.8222@3.571 1 1 1 1 1 1 1 522.0928@1.077 1 1 1 1 1 1 1 525.4318@1.048 1 17877 1 1 1 1 1 534.3935@4.102 1 1 1 1 1 1 1 535.605@3.609 1 1 1 1 1 1 1 538.3522@1.478 1 1 1 1 1 1 1 539.825@6.578 1 1 1 1 1 1 1 54:3 SLBPA 1 1 1 10224 1 1 1 540.8325@6.736 1 1 1 1 1 1 1 541.2786@1.756 1 1 1 1 1 1 6857 541.6642@7.762 1 1 1 1 1 1 1 542.8348@3.804 1 1 1 1 1 1 1 546.3208@1.501 1 1 1 1 1 1 1 548.3367@1.386 1 1 1 1 1 1 1 562.1567@1.024 1 1 1 1 1 1 1 562.8457@6.842 1 1 1 1 1 1 1 574.8359@6.771 1 1 1 1 1 1 1 585.6899@8.033 1 1 1 1 1 1 1 585.6902@7.971 1 1 1 1 1 1 1 5-Acetamidovalerate +1.913 1 1 1 1 1 1 1 5'-Deoxy-5'-fluoroadenosine 1 1 1 1 1 1 1 5-Hydroxy-3,4-dihydrocarbostyryl +1.246 1 1 1 1 1 1 1 5-Hydroxy-3,4-dihydrocarbostyryl +2.95 1 1 1 1 1 1 1 5-Hydroxybuspirone 1 1 1 1 1 1 1 5-Hydroxydopamine +2.564 1 1 1 1 1 1 1 5-Hydroxyectoine +7.287 1 1 1 21859 1 1 1 5-Hydroxyectoine +7.736 1 1 1 1 1 1 5953 5Z,9Z-hexadecadienoic acid 1 1 1 1 1 1 1 6-(Allylthio)purine 1 1 1 1 1 1 1 6-(alpha-D-Glucosaminyl)-1D-myo-inositol +3.233 1 1 1 16771 1 1 1 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid +2.924 1 1 1 1 1 1 1 6,7-Dimethyltetrahydropterin 10068 1 1 1 1 1 1 6-[5]-ladderane-1-hexanol 1 1 1 1 1 1 1 614.7061@8.508 1 1 1 1 1 1 1 614.7067@8.19 1 1 1 1 1 1 1 620.7107@8.536 1 1 1 1 1 1 1 634.8716@5.694 1 1 1 1 1 1 1 635.3016@3.52 1 1 1 1 1 1 5476 636.3147@3.749 1 1 1 1 1 1 1 636.3149@3.594 1 1 1 1 1 1 1 671.9036@7.392 1 1 1 1 1 1 1 672.195@1.031 1 1 1 1 1 1 1 698.2477@1.016 1 1 1 1 1 1 1 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate 1 1 1 1 1 1 1 6-Benzylaminopurine +6.399 1 1 1 1 1 1 1 6-Benzylaminopurine +6.44 1 1 1 1 1 1 1 6-bromo-5,9-hexacosadienoic acid +4.328 1 1 1 1 1 1 1 6-Dimethylaminopurine 1 1 1 1 1 1 1 6-Methylpretetramide 1 1 1 1 1 1 1 6-nonenal +1.763 1 1 1 1 1 1 1 6-Oxocineole +1.415 1 1 1 1 1 1 1 6-piperazin-1-yl-Isoquinoline +8.097 1 1 1 1 1 1 1 7-(3-Methylbut-2-enyl)-L-tryptophan 1 1 1 1 1 1 1 7-(3-Methylbut-2-enyl)-L-tryptophan +2.097 1 1 1 1 1 1 11931 7,8-Diaminononanoate +6.031 1 1 1 1 1 1 1 702.2072@1.026 1 1 1 1 1 1 1 723.7718@9.054 1 1 1 1 1 1 1 726.1389@1.026 1 1 1 1 1 1 1 751.6322@1.019 6179 1 1 1 1 1 1 765.6733@1.035 1 1 1 1 1 1 1 794.6806@1.023 1 6588 1 1 1 1 1 7alpha-Hydroxytestololactone +1.532 1 1 1 1 6037 1 1 7alpha-Hydroxytestololactone +6.308 1 1 1 1 1 1 1 7H-Dibenzo[c,g]carbazole 1 1 1 1 1 1 1 7-Hydroxytacrine 1 1 1 1 1 1 1 7-Mercaptoheptanoylthreonine 1 1 1 1 6008 1 1 7-nonynoic acid +1.342 1 1 1 1 1 1 1 7Z,10Z,13Z-docosatrienoic acid 1 1 1 1 1 1 1 8-(5-hexyl-furan-2-yl)-octanoic acid +1.164 1 1 1 1 1 1 1 8,9-dihydroxy-5,11,14-eicosatrienoic acid 1 1 1 1 1 1 1 8?-estra-1,3,5(10)-trien-3,17?-diol 1 1 1 1 1 1 1 847.2662@1.015 1 1 1 1 1 1 1 853.234@1.023 1 1 1 11218 1 1 1 883.7471@1.062 1 1 1 1 1 1 1 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) +6.321 1 1 1 1 1 1 1 8-D-Olivosyl-landomycin 1 1 1 1 1 1 1 8-D-Olivosyl-landomycin +5.608 1 1 1 1 1 1 1 8-methoxy-13-hydroxy-9,11-octadecadienoic acid 1 1 1 1 1 1 1 8-methylcaffeine +1.694 1 1 1 1 1 1 1 8-oxo-9,11-octadecadiynoic acid 1 1 1 1 1 1 1 8Z-heptadecenoic acid +1.202 1 1 1 1 1 1 1 8Z-heptadecenoic acid +6.959 1 1 1 1 1 1 1 93.0929@5.756 1 1 1 1 1 1 1 966.4869@1.089 1 5509 1 1 1 1 1 967.199@1.011 1 1 1 1 1 1 1 995.3044@1.01 1 1 1 1 1 1 1 9-amino-nonanoic acid 1 1 1 1 1 1 1 9-amino-nonanoic acid +4.134 1 1 1 1 1 1 1 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +1.503 1 1 1 1 1 1 1 9-O-Demethyl-2alpha-hydroxyhomolycorine +1.349 1 1 1 1 1 1 1 9-O-Demethyl-2alpha-hydroxyhomolycorine +1.591 1 1 1 1 1 1 1 9Z-Octadecene-12,14-diynoic acid 1 1 1 1 1 1 1 A 80987 1 1 1 1 1 1 1 Acetone cyanohydrin +6.703 1 1 1 1 1 1 29418 Acetyl-11-keto-B-Boswellic Acid, 3- 1 1 1 1 1 1 1 Acetylenic acids 1 1 1 1 1 1 1 Acetylpseudotropine 1 1 1 1 1 1 1 Acrylamide 1 1 1 1 1 1 1 AG-99 +3.261 1 1 1 1 1 1 1 AL 8810 ethyl amide 1 1 1 1 1 1 1 Ala Trp 1 1 1 1 1 1 1 Alanopine 1 1 1 1 1 1 1 alpha-Methylstyrene +1.095 1 1 1 1 1 1 1 alpha-Methylstyrene +7.186 1 1 1 1 1 1 1 Amino acid(Arg-) +6.28 1 1 1 1 1 1 1 aminocaproic acid +6.903 1 1 1 1 1 1 1 Ampicilloic acid 1 1 1 1 1 1 1 AM-toxin I +1.843 1 1 1 1 1 1 1 Anandamide (20:l, n-9) 1 1 1 1 6136 1 1 Anhalonidine +1.574 1 1 1 1 1 1 1 Anhalonidine +2.08 6234 1 1 1 1 1 1 Anhalonidine +6.218 1 1 1 1 1 1 1 anteiso (4E,14-methyl-d16:1) sphingosine 1 1 1 1 1 1 1 anteiso (4E,14-methyl-d16:1) sphingosine +1.075 1 1 1 1 1 1 1 Antibiotic JI-20A 1 1 1 1 1 1 1 Antimony tartrate 1 1 1 1 1 1 1 Arborinine +1.935 1 1 1 1 1 1 1 Arctiopicrin 1 1 1 1 5146 1 1 Arecaidine 1 1 1 1 1 1 1 Arg Gly Cys 1 1 1 1 1 1 1 Arg Leu Arg 1 1 1 1 1 1 1 Arg Leu Ile 1 1 1 1 1 1 1 Arg Phe 1 1 1 1 1 1 1 Arg Pro Arg 1 1 1 1 1 1 1 Arg Pro Gly 1 1 1 1 1 1 1 Asp Ala His 1 1 1 1 1 1 1 Asp Ala His +3.404 9228 1 1 1 1 1 1 Athamantin 1 1 1 1 1 1 1 Atracurium (Quaternary monoacrylate) 1 1 1 1 1 1 1 Atropine 1 1 1 1 1 1 1 Avermectin A1a monosaccharide +1.681 1 1 1 1 1 1 1 Avermectin A1a monosaccharide +1.798 1 1 1 1 1 1 1 Avermectin A2a 1 1 1 1 1 1 1 Axisothiocyanate 3 +7.993 1 1 1 1 1 1 22697 Axisothiocyanate 3 +8.046 1 1 1 1 1 1 33152 Baptifoline 1 1 1 1 1 1 1 Barbital +6.54 1 1 1 1 1 1 1 Barbital +7.186 1 1 1 1 1 1 1 BAY-60-7550 1 1 1 1 1 1 1 Bellendine +6.342 1 1 1 1 1 1 1 Benzoylagmatine +1.195 1 1 1 6836 1 1 1 Benzoylagmatine +9.124 1 1 1 1 1 1 1 Benzphetamine 1 1 1 1 1 1 1 benzylazanium 1 1 1 1 1 1 1 Benzylsuccinate 1 1 1 1 1 1 1 Berbamunine +2.626 1 1 1 1 1 1 9704 Bestatin +3.431 1 1 1 1 1 1 1 beta-D-Gentiobiosyl crocetin 1 1 1 1 1 1 1 Bifenazate +2.0 1 1 1 1 1 1 1 Biopterin 1 1 1 1 1 1 1 Bis(glycerophospho)-glycerol 1 1 1 1 1 1 6337 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +1.408 1 1 1 1 1 1 5279 butalbital +3.475 1 1 1 1 1 1 1 butalbital +4.157 1 1 1 1 1 1 1 butalbital +6.476 1 1 1 1 15790 1 1 butalbital +6.48 1 1 1 1 1 1 1 Butopyronoxyl +1.1 1 1 1 1 1 1 1 BW 723C86 1 1 1 1 1 1 1 BW 723C86 +6.46 1 1 1 1 1 1 1 C10 Cl N O9 S5 1 1 1 1 1 1 1 C10 H13 N4 O3 1 1 1 1 1 1 1 C10 H17 N5 O3 +2.872 1 1 1 1 1 1 1 C10 H19 N O S 1 1 1 1 1 1 1 C10 H19 N O2 S5 1 1 1 1 1 1 1 C10 H20 N5 O2 1 1 1 1 1 1 1 C10 H22 N7 O S 1 1 1 1 1 1 1 C10 H24 Cl N3 O2 S 1 1 1 1 1 1 1 C10 H24 N4 O S 1 1 1 1 1 1 1 C10 H26 N6 S 1 1 1 1 1 1 1 C11 H10 N4 O 1 1 1 1 1 1 1 C11 H18 N2 O2 1 1 1 1 1 1 1 C11 H18 O3 1 1 1 1 1 1 1 C11 H19 N5 1 1 1 1 1 1 1 C11 H20 N7 1 1 1 1 1 1 1 C11 H23 N4 O2 S2 1 1 1 1 1 1 1 C11 H24 N2 O2 1 1 1 1 1 1 1 C11 H24 N8 1 1 1 1 1 1 1 C11 H32 N14 O 1 1 1 1 1 1 1 C12 H14 N3 1 1 1 1 1 1 1 C12 H14 N6 O 1 1 1 1 1 1 1 C12 H18 N3 O3 1 1 1 1 1 1 1 C12 H23 N7 1 1 1 1 1 1 1 C12 H25 Cl N2 1 1 1 1 1 1 1 C12 H25 N8 O3 1 1 1 1 1 1 1 C12 H27 Cl N S2 1 5037 1 1 1 1 1 C12 H28 N O2 S 1 1 1 1 1 1 1 C13 H N2 O2 S4 1 1 1 1 1 1 1 C13 H18 1 1 1 1 1 1 1 C13 H18 N6 O4 1 1 1 9261 1 1 1 C13 H19 Cl N10 1 1 1 1 1 1 1 C13 H21 N5 O2 1 1 1 1 1 1 1 C13 H22 N2 S 1 1 1 1 1 1 1 C13 H33 N4 O3 1 1 1 1 1 1 1 C14 H20 N8 O8 1 1 1 1 1 1 1 C14 H24 O4 1 1 1 1 1 1 1 C14 H25 O10 1 1 1 1 1 1 1 C14 H29 N O3 1 1 1 1 1 1 1 C14 H29 N2 O2 S 1 1 1 1 1 1 1 C14 H29 N3 O2 1 1 1 1 1 1 1 C14 H29 N4 O3 1 1 1 1 1 1 1 C14 H31 Cl N2 1 1 1 1 1 1 1 C14 H35 N11 O6 1 1 1 1 1 1 1 C15 H17 Cl N 1 1 1 1 1 1 1 C15 H23 N O9 1 1 1 1 1 1 1 C15 H23 N5 O 1 1 1 1 1 1 1 C15 H24 N2 O4 1 1 1 1 1 1 1 C15 H29 N4 O3 1 1 1 1 1 1 7975 C15 H30 Cl N3 O 1 1 1 1 1 1 1 C15 H31 O8 1 1 1 1 1 1 1 C15 H32 N2 O 1 1 1 1 1 1 1 C15 H34 N3 O3 +1.114 1 1 1 1 1 1 1 C16 H15 N3 1 1 1 1 1 1 1 C16 H18 1 1 1 1 1 1 1 C16 H23 Cl N O 1 1 1 1 1 1 1 C16 H27 N3 O2 1 1 1 1 1 1 1 C16 H29 O S 1 1 1 6459 1 1 1 C16 H30 N5 1 1 1 1 1 1 1 C16 H31 N2 O2 +9.27 1 1 1 1 1 1 1 C16 H33 N8 1 1 1 1 1 1 1 C16 H35 N11 O4 1 1 1 1 1 1 1 C16 H42 Cl N9 1 9873 1 1 1 1 1 C16 H42 N15 O7 +7.799 1 1 1 25197 1 1 1 C16 H8 O3 1 1 1 12934 1 1 1 C17 H27 Cl N2 O3 S 1 1 1 1 1 1 1 C17 H3 N3 O6 1 1 1 1 1 1 1 C17 H33 N11 1 1 1 1 1 1 1 C17 H34 N19 O 1 1 1 1 1 1 1 C17 H37 N +4.027 1 1 1 1 7789 1 1 C17 H38 N17 O5 1 1 1 1 1 1 1 C17 H42 Cl N15 1 1 1 6403 1 1 1 C17 H42 Cl2 N9 +1.685 1 1 1 1 1 1 1 C17 H42 N12 O2 S 1 1 1 1 1 1 1 C17 H45 Cl N9 S2 1 1 1 1 1 1 1 C18 H37 N8 O 1 1 1 1 1 1 1 C18 H49 N14 O7 S 1 1 1 1 1 1 1 C18 O19 S2 +6.838 1 1 1 1 1 1 1 C19 H N3 O17 S2 1 1 1 1 1 1 1 C19 H16 O 1 1 1 1 1 1 1 C19 H2 N O22 S +6.928 1 1 1 1 1 1 1 C19 H2 N O22 S +7.27 1 1 1 1 1 1 1 C19 H3 N O22 S 1 1 1 1 1 1 1 C19 H40 Cl N4 O2 1 1 1 1 1 1 1 C19 H41 Cl N O5 1 1 1 1 1 1 1 C19 H46 N5 O11 1 1 1 1 1 1 1 C20 H N O18 S2 41133 1 1 1 1 1 1 C20 H26 Cl O S 1 1 1 1 1 1 1 C20 H28 N O2 1 1 1 1 1 1 1 C20 H35 N6 O3 1 1 1 1 1 1 1 C20 H36 N4 O2 1 1 1 1 1 1 1 C20 H37 N5 O3 1 5076 1 1 1 1 1 C20 H42 O6 1 1 1 1 1 1 1 C20 H44 S2 1 29953 1 1 1 1 1 C20 H47 N4 O4 1 20878 1 1 1 1 1 C20 H50 N10 O11 1 1 1 1 1 1 1 C20 H50 N9 O S 1 1 1 1 1 1 1 C20 H7 N5 1 1 1 1 1 1 7509 C21 H N3 O3 1 1 1 1 1 1 1 C21 H2 O26 S +5.661 1 1 1 1 1 11954 1 C21 H21 N4 O21 1 1 1 1 1 1 1 C21 H41 Cl N4 O6 1 1 1 1 1 1 1 C21 H46 N3 O4 S 1 1 1 1 1 1 1 C21 H48 Cl N5 O5 6142 1 1 1 1 1 1 C21 H49 Cl N7 O4 1 1 1 1 1 1 1 C21 H51 Cl N12 S4 1 1 1 1 1 1 1 C21 H8 Cl N2 O6 1 1 1 1 13873 1 1 C22 H11 N13 O2 1 1 1 1 1 1 1 C22 H24 N3 O22 S 1 1 1 35419 1 1 1 C22 H24 N3 O22 S +2.341 1 1 1 37362 1 1 1 C22 H31 N2 O 1 1 1 1 1 1 1 C22 H37 N15 O3 +4.276 1 1 1 1 1 1 1 C22 H39 N6 O4 1 1 1 1 1 1 1 C22 H4 N3 O24 +7.253 1 1 1 1 1 1 1 C22 H40 O3 1 1 1 1 1 1 1 C22 H44 N24 O3 1 1 1 1 1 1 1 C22 H45 N5 O13 S 1 1 1 1 1 1 19282 C22 H5 N3 O24 1 1 1 1 1 1 1 C22 H52 N4 O14 1 1 1 1 1 1 1 C22 H7 N6 O19 18375 1 1 1 1 1 1 C22 N2 O11 1 1 1 1 1 1 1 C23 H14 N14 O13 1 1 1 1 1 1 1 C23 H15 N7 O19 S 1 1 1 1 1 1 1 C23 H21 N3 O 1 1 1 1 1 1 1 C23 H25 N4 O22 1 1 1 1 1 1 1 C23 H42 O3 1 1 1 1 1 1 1 C23 H44 N3 O2 1 1 1 1 1 1 1 C23 H47 N14 1 1 1 1 1 1 1 C23 H55 N21 O5 S 1 1 1 1 1 1 1 C23 N2 O25 S 1 1 5925 1 1 1 1 C24 H26 N O11 1 1 1 1 1 1 1 C24 H3 N O23 1 1 1 1 1 1 1 C24 H31 O 1 5283 1 1 1 1 1 C24 H32 N15 O3 S4 1 1 1 1 1 1 1 C24 H35 N6 1 1 1 1 1 1 1 C24 H37 N2 O S 1 1 1 1 1 1 1 C24 H37 N6 1 1 1 1 1 1 1 C24 H43 N15 O4 1 1 1 1 1 1 1 C24 H44 O5 1 1 1 1 1 1 1 C25 H18 N4 O2 S5 1 1 1 1 1 1 1 C25 H19 Cl2 N6 S 1 1 1 1 1 1 1 C25 H39 Cl N3 1 1 1 1 1 1 1 C25 H41 N8 O 1 1 1 6422 1 1 1 C25 H43 N8 O2 1 1 1 1 1 1 1 C25 H44 N25 1 1 1 1 1 1 1 C25 H48 N3 O2 1 1 1 1 1 1 1 C25 H51 N8 O2 +1.379 1 9121 1 1 1 1 1 C25 H52 N2 O 1 1 1 1 1 1 1 C26 H30 N11 O 1 1 1 1 1 1 1 C26 H30 N28 O3 1 1 1 1 1 1 1 C26 H32 N8 O3 1 1 1 1 1 1 1 C26 H36 N20 O11 1 1 1 1 1 1 1 C26 H42 1 1 1 1 1 1 1 C26 H44 N7 O14 1 1 1 1 1 1 1 C26 H47 N12 1 7498 1 1 1 1 1 C26 H47 N15 O5 1 1 1 1 1 1 1 C26 H50 Cl N3 O2 1 1 1 1 1 1 1 C27 H2 N3 O9 +7.672 1 1 1 1 1 1 1 C27 H39 N13 O3 1 1 1 1 1 1 1 C27 H39 N21 O S5 1 1 1 1 1 1 1 C27 H4 N6 O9 1 1 1 1 1 1 1 C27 H40 N4 O3 1 1 1 1 1 1 1 C27 H42 N10 1 1 1 1 1 1 1 C27 H44 N10 O 1 1 1 1 1 1 1 C27 H46 N22 O 1 1 1 1 1 1 1 C27 H49 N12 O 1 1 1 1 1 1 1 C27 H55 N4 O2 1 1 1 1 1 1 1 C27 H7 N2 O27 1 7184 1 1 1 1 1 C28 H43 N7 S 1 1 1 1 1 1 1 C28 H46 N16 O16 1 1 1 1 1 1 1 C28 H54 N3 O2 1 1 1 1 1 1 1 C29 H36 Cl3 N O4 1 1 1 1 1 1 1 C29 H42 N8 O3 1 1 1 1 1 1 1 C29 H43 N8 O4 1 1 1 1 1 1 1 C29 H6 N5 O21 +7.496 1 1 1 1 1 1 1 C3 Cl N O3 S3 1 1 1 1 1 1 1 C3 H4 N O 1 1 1 1 1 1 1 C3 H4 N O +2.13 1 1 8355 1 1 1 1 C3 H5 N 1 1 1 1 1 1 1 C3 H6 N O5 1 1 1 1 1 1 1 C3 H6 N O5 +5.655 1 1 1 1 1 1 1 C30 H17 N7 O28 1 1 1 1 1 1 1 C30 H53 N18 O 1 1 1 1 1 1 1 C31 H10 N5 O22 1 1 1 20370 1 1 1 C31 H25 N16 O10 1 1 1 1 1 1 1 C31 H48 N O3 1 1 1 1 1 1 1 C31 H53 N21 O3 1 1 1 1 1 1 1 C31 H54 Cl2 N O8 1 1 1 1 1 1 7099 C31 H64 N23 O 1 1 1 1 1 1 1 C32 H34 Cl N14 O4 1 1 1 1 1 1 1 C32 H36 N11 O2 +3.54 1 1 1 1 1 1 16318 C32 H45 N15 O 1 1 1 1 1 1 1 C33 H16 N16 O2 1 1 1 1 1 1 1 C33 H25 N26 O6 S 1 1 1 1 1 1 1 C33 H25 N27 O7 1 1 1 1 1 1 1 C33 H32 N15 1 1 1 1 1 1 1 C33 H38 N S 1 1 1 1 1 1 1 C33 H38 N S +1.621 1 1 1 1 1 1 1 C33 H42 N8 1 1 1 1 1 1 1 C33 H43 N8 O2 1 1 1 1 1 1 1 C33 H67 N30 O6 1 1 1 1 1 1 1 C34 H22 N2 O5 17866 1 1 1 1 1 1 C34 H25 N22 O2 1 1 1 1 1 1 1 C34 H29 N27 S3 1 1 1 1 1 1 1 C34 H47 N8 O2 1 1 1 1 1 1 1 C34 H51 N4 O7 1 1 1 1 1 1 1 C34 H57 N O11 1 1 1 1 1 1 1 C34 H6 Cl3 O18 S 1 1 1 1 1 1 1 C34 H75 N24 O 1 1 1 1 1 1 1 C35 H44 N6 O3 1 1 1 1 1 1 1 C35 H47 N8 O3 1 1 1 1 1 1 1 C35 H47 N8 O3 +1.387 1 1 1 1 1 1 1 C35 H52 O2 S4 1 1 1 1 1 1 1 C35 H53 N O2 S2 1 1 1 1 1 1 1 C36 H10 N4 O4 1 1 1 1 1 1 1 C36 H25 N17 O9 1 1 1 1 1 1 1 C36 H25 N2 O S3 1 1 1 1 1 1 1 C36 H30 N2 O4 1 1 1 1 1 1 1 C36 H43 N3 1 1 1 1 1 1 1 C36 H63 Cl N2 1 1 1 1 1 1 1 C36 H71 N O4 1 1 1 1 1 1 1 C37 H12 O3 1 1 1 1 1 1 1 C37 H27 N11 O3 S 1 1 1 1 1 1 1 C37 H27 N15 O S2 1 1 1 1 1 1 1 C37 H33 N3 O3 1 1 1 1 1 1 1 C37 H41 N20 O2 S4 1 1 1 1 1 1 1 C37 H67 N30 O4 1 1 1 1 1 1 1 C37 H75 N4 O3 1 1 1 1 1 1 1 C38 H28 Cl N5 O3 S 1 1 1 1 1 1 1 C38 H29 N20 O9 1 1 1 5191 1 1 1 C38 H42 N2 S2 1 1 1 1 1 1 1 C38 H47 N3 O 1 1 1 1 1 1 1 C38 H56 N11 +4.947 1 1 1 1 1 1 1 C38 H67 N21 O4 1 1 1 1 1 1 1 C38 H69 N8 O3 5537 1 1 1 1 1 1 C38 H71 N8 O3 1 5756 1 1 1 1 1 C39 H27 N8 O S2 1 1 1 1 1 1 1 C39 H47 N8 O 1 1 1 1 1 1 1 C39 H52 N27 +1.838 1 1 1 1 1 1 1 C39 H53 N21 O2 1 7444 1 1 1 1 1 C39 H56 N2 O3 1 1 1 5836 1 1 1 C39 H71 N8 O2 1 1 1 1 1 1 1 C4 H12 O4 1 1 1 1 1 1 1 C4 H9 N2 S2 1 1 1 1 1 1 1 C40 H29 N7 O2 1 1 1 1 1 1 1 C40 H45 Cl N3 S 1 1 1 1 1 1 1 C40 H48 N28 O 1 5235 1 1 1 1 1 C40 H51 N3 O2 1 1 1 1 1 1 1 C40 H51 N3 O3 +4.73 1 1 1 1 1 1 1 C40 H71 O12 S 1 1 1 1 1 1 1 C41 H47 N6 1 1 1 1 1 1 1 C41 H59 N22 O 1 1 1 1 1 1 1 C42 H50 N10 1 1 1 1 1 1 1 C42 H55 N3 O3 1 1 1 1 1 1 1 C42 H81 N O4 1 1 1 1 1 1 1 C43 H55 N8 O3 1 1 1 1 1 1 1 C44 H51 N10 O 1 1 1 1 1 1 1 C44 H61 N O8 1 1 1 1 1 1 1 C44 H61 N15 O3 1 1 1 1 1 1 1 C44 H86 N2 O2 1 1 1 1 1 1 1 C44 H94 N13 O2 1 1 1 1 1 1 1 C45 H67 N8 O8 1 1 1 1 1 1 1 C45 H74 N4 O13 1 1 1 1 1 1 1 C45 H94 N O 1 1 1 1 1 1 1 C46 H67 N18 O4 1 1 1 1 1 1 1 C47 H70 N7 O3 1 1 1 1 1 1 1 C47 H70 N7 O3 +1.687 1 1 1 1 1 1 1 C47 H72 N7 O2 1 1 1 1 1 1 1 C47 H73 N8 O3 1 1 1 1 1 1 1 C47 H91 N11 1 1 1 1 1 1 1 C47 H98 N O2 1 1 1 1 1 1 1 C48 H61 N15 O 1 1 1 1 1 1 1 C48 H66 N22 O 1 1 1 1 1 1 1 C48 H94 Cl N3 O2 1 1 1 1 1 1 1 C48 H94 N17 O 1 1 1 1 1 1 1 C48 H95 N O6 1 1 1 1 1 1 1 C49 H67 O2 1 1 1 1 1 1 1 C49 H89 N8 O 1 1 1 1 1 1 1 C5 Cl3 N O S 1 1 1 1 1 1 1 C5 H13 O S 1 1 1 1 1 1 1 C5 H9 N3 O 1 1 1 1 1 1 1 C50 H93 N8 O4 1 1 1 1 1 1 1 C50 H98 Cl N3 O2 1 1 1 1 1 1 1 C51 H55 N11 O3 1 1 1 1 1 1 1 C52 H69 N15 O3 1 1 1 1 1 1 1 C53 H89 N15 1 1 1 1 1 1 1 C54 H102 N10 O3 1 1 1 1 1 1 1 C55 H70 N5 O7 S 1 1 1 1 1 1 1 C56 H89 N O 1 1 1 1 1 1 1 C6 H11 N2 1 1 1 1 1 1 1 C6 H16 N S 1 1 1 1 1 1 1 C6 H18 N5 O2 1 1 1 1 1 1 1 C6 H4 O S 1 1 1 1 1 1 1 C7 H13 N 1 1 1 1 1 1 1 C7 H13 N5 1 1 1 1 1 1 1 C7 H14 N2 O 1 1 1 1 1 1 1 C7 H15 Cl N3 S3 1 1 1 1 19808 1 1 C7 H19 N8 O2 1 1 1 20537 1 1 1 C7 H2 Cl3 N2 O2 S2 1 1 5373 1 1 1 1 C7 H20 N5 O2 1 1 1 11232 1 1 1 C7 H21 N4 O5 1 1 1 1 1 1 1 C7 H23 N7 O5 S 1 1 1 1 1 1 1 C7 H3 Cl3 N6 O4 S3 7045 1 1 1 1 1 1 C75 1 1 1 1 1 1 1 C8 H11 Cl O4 S2 1 1 1 1 1 1 1 C8 H16 1 1 1 1 1 1 1 C8 H18 N4 O S 1 1 1 1 1 1 1 C8 H21 Cl N8 O2 1 1 1 1 1 1 1 C8 H22 N2 O2 S2 1 1 1 1 1 1 1 C8 H24 N4 O6 1 1 1 1 1 1 1 C9 H13 N8 1 1 1 1 1 1 1 C9 H17 N3 O +5.614 1 1 1 1 1 1 1 C9 H18 N2 O +9.391 1 1 1 1 13651 1 1 C9 H19 N5 S 1 1 1 1 1 1 1 C9 H7 Cl N4 O 1 1 1 1 1 1 1 Canthiumine +1.508 1 1 1 1 1 1 1 Capillartemisin A 1 1 1 1 1 1 10105 Capillartemisin B +2.004 1 1 1 1 1 1 1 Capsaicin 1 1 105622 1 1 1 1 carbenicillin 1 1 1 1 1 1 5259 Carbidopa 1 1 1 1 1 1 1 Carbofuran 1 1 1 1 1 1 1 Cardiogenol C +1.418 1 1 1 1 1 1 1 Caribine 1 1 1 1 1 1 1 Carolinianine 1 1 1 1 1 1 1 Carteolol +1.264 5708 1 1 1 1 1 1 Carteolol +4.863 1 1 1 1 1 1 1 Carteolol +4.902 1 1 1 1 1 1 1 Castanospermine 1 1 1 1 1 1 1 CAY10464 1 6545 1 1 1 1 1 CAY10492 1 1 1 1 1 1 1 CAY10492 +1.611 1 1 1 1 8155 1 1 CAY10514 1 1 1 1 1 1 1 CAY10580 1 1 1 1 1 1 1 CBHA 1 8174 1 1 1 1 1 Cerivastatin 1 1 1 1 1 1 5919 Chalcomycin 1 5395 1 1 1 1 1 Chamazulene +1.572 1 5232 1 1 1 1 1 Chlorbufam 1 1 1 1 1 1 1 Chloromethiuron 1 1 1 1 1 1 1 ciclopirox +6.818 1 1 1 1 1 1 1 Cilazapril 1 1 1 1 1 1 1 Cinchonidinone 1 1 1 1 1 1 1 Cinnamodial 1 1 1 1 1 1 1 Ciprofloxacin 1 1 1 1 5604 1 1 cis-Zeatin +5.183 1 1 1 1 1 1 1 Citrinin 1 1 1 1 1 1 1 Clionamide 1 1 1 1 1 1 1 Cobalt-precorrin 5A 1 1 1 1 1 1 1 Codeine 1 1 1 5620 1 1 1 Compound III(S) 1 1 1 1 1 1 1 Confertifolin +1.234 1 1 1 1 1 1 1 Conhydrine +9.368 1 1 1 1 1 12959 1 Convoline +1.586 1 1 1 1 1 1 1 Convoline +1.65 1 1 1 1 1 1 1 Coprine +5.741 8593 1 1 1 1 1 1 Corpaine 1 1 1 1 1 1 1 Cryptophorine 1 1 1 1 1 6527 1 Cucumopine 1 1 1 1 1 1 8201 Cyanofenphos 1 1 1 1 1 1 1 Cycleanine 1 1 1 1 1 1 1 cyclohexylammonium +4.773 1 1 1 1 1 1 1 cyclohexylammonium +8.543 1 1 1 1 1 1 1 Cymather aldehyde methyl ester +1.436 1 1 1 1 1 1 1 Cynometrine 1 1 1 1 1 1 1 Cynometrine +2.098 1 1 1 1 1 1 1 Cynometrine +2.126 1 1 1 1 1 1 1 Cyromazine 1 1 1 13395 1 1 1 Cys Asn His 1 1 1 1 1 1 1 D-1-Piperideine-2-carboxylic acid 1 1 1 1 1 1 1 DAN-1 EE 1 1 1 1 1 1 1 DAUDA 1 1 1 1 1 1 1 D-Camphorsulfonate 1 1 1 1 1 1 1 Deamino-?-keto-demethylphosphinothricin 1 1 1 1 1 1 1 Debromohymenialdisine 1 1 1 1 1 1 1 decanamide +4.133 1 1 1 1 1 1 1 Decanoyl m-Nitroaniline 1 1 1 1 1 1 1 Dehydrojuvabione 1 1 1 1 1 1 1 Delcorine +1.282 1 1 1 1 1 1 1 delta-Guanidinovaleric acid 1 1 1 1 1 1 1 Deoxycytidine +7.743 1 1 1 1 1 1 1 Desmethyldeschlorobenzoyl Indomethacin 1 1 1 1 1 1 1 Desmethylpirenzepine +1.578 1 1 1 1 1 1 8486 Dexnorfenfluramine 1 1 1 1 1 1 1 dexpanthenol +6.741 1 1 1 1 1 1 1 DG(14:1(9Z)/14:1(9Z)/0:0) 1 1 1 1 1 1 1 DG(16:0/22:2(13Z,16Z)/0:0)[iso2] 1 1 1 1 1 1 1 DG(16:1(9Z)/14:1(9Z)/0:0) 1 1 1 1 1 1 1 DG(18:1(9Z)/22:1(13Z)/0:0)[iso2] 1 1 1 1 1 1 1 D-Glutamine +7.103 1 1 1 1 1 1 1 Diacetyl +7.476 1 1 1 1 1 1 39120 Dibekacin 1 1 1 1 1 1 1 Dibekacin +3.748 1 1 1 1 1 1 1 Diethofencarb 1 1 1 1 1 1 1 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +6.216 1 1 1 1 1 1 1 Diethylcarbamazine N-Oxide 1 1 1 1 1 1 1 diginatigenin 1 1 1 1 1 1 1 Digitoxigenin 1 1 1 1 1 1 1 Dihydro-7-Desacetyldeoxygedunin 1 1 1 1 1 1 1 Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene 1 1 1 1 1 1 1 Dihydropicromycin 1 1 1 1 1 1 1 Dihydroxymelphalan +7.351 1 1 1 1 1 1 1 Diisopropyl sulfate +1.59 1 1 1 1 1 1 1 Dikegulac 1 6404 1 1 1 1 1 DIMBOA 1 5289 1 1 1 1 1 Dimebolin +1.339 1 1 1 1 1 1 1 Dimepiperate 1 1 1 1 1 1 1 Dimetacrine 1 1 1 1 1 1 1 Dimethachlor +4.159 1 1 1 1 1 1 1 Dimethylaminoethyl reserpilinate +6.059 1 1 1 1 1 1 1 Dinoflagellate luciferin +1.464 1 1 1 1 1 1 1 Dinoflagellate luciferin +2.467 1 1 1 1 1 1 1 Diphenidol 1 1 1 1 1 1 1 Disinomenine 1 1 1 1 1 1 5260 Dithiopyr 1 1 1 1 1 1 1 Divinylchlorophyll a 1 1 1 1 1 1 1 DL-Cycloserine 1 1 1 1 1 1 1 DL-Methionine sulfoxide 1 1 1 1 1 1 1 DMXB-A 1 1 1 1 1 1 1 D-Mycinose 1 1 1 1 1 1 1 D-Mycinose +1.374 1 1 1 1 1 1 1 dolichyl D-xylosyl phosphates 1 1 1 1 1 1 1 Dopamine quinone 1 1 1 1 5938 1 1 DPPP 1 1 1 1 1 1 1 D-Thevetose 1 1 1 1 1 1 1 Elaidic carnitine 1 1 1 1 1 1 1 Elastin 1 1 1 1 1 1 1 emedastine +1.226 1 1 1 6964 1 1 1 Endothal 1 1 1 1 1 1 1 ent-Corey PG-Lactone Diol +1.283 1 1 1 1 1 1 1 EPA 1 1 1 1 1 1 1 Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)- 1 1 1 1 1 1 1 Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- 1 1 1 1 1 1 1 ergosta-3beta,5alpha,6beta,25-tetrol 1 1 1 1 1 1 1 Erysonine 1 1 1 1 1 1 1 Ethambutol aldehyde +6.626 1 1 1 1 1 1 1 Ethiolate 1 1 1 1 1 1 1 Ethopropazine 1 1 1 1 1 1 1 Ethyl 3-(N-butylacetamido)propionate +1.529 1 1 1 1 1 1 1 Ethyl isobutyl ketone +1.161 1 1 1 1 1 1 1 Ethyl syringate +2.899 1 1 1 1 1 1 1 Ethyl-imidazole carboxylate +7.343 1 1 62591 1 1 1 1 Evadol +1.311 1 1 1 1 1 1 1 Evasterioside C +3.553 1 1 1 1 1 1 1 Fabianine 1 1 1 1 1 1 1 Fagomine +4.182 1 1 1 1 1 14271 1 Fagomine +6.134 1 1 1 1 1 1 1 Fagomine +6.806 1 1 1 1 1 1 1 Fampridine 1 1 1 1 1 1 1 Farfugin A +4.456 10877 1 1 1 1 1 1 Farnesyl Thiosalicylic Acid 1 1 1 1 1 1 1 Fenothiocarb sulfoxide 1 1 1 1 1 1 1 Fenuron +4.74 1 12714 1 1 1 1 1 Ferimzone +1.181 1 1 1 1 1 1 1 Fibrin +6.254 1 1 1 1 1 1 1 flumethasone pivalate +1.112 1 1 1 1 1 1 1 Flupenthixol sulfoxide 1 1 1 1 1 1 1 Flupenthixol-O-glucuronide 1 1 1 1 1 1 1 Fluridone 1 1 1 1 1 1 1 Flutolanil +1.998 1 1 1 1 1 1 1 Flutolanil +2.002 1 1 1 1 1 1 35655 Flutriafol 1 1 1 1 1 1 1 Flutriafol +2.379 1 1 1 1 1 1 1 Fructoselysine 1 1 1 1 1 1 1 FTY720 phenoxy-biotin 1 1 1 1 1 1 1 Fuberidazole 1 1 1 1 1 1 1 Fulvine 1 1 1 1 1 1 1 Furafylline +2.663 1 1 1 1 22018 1 1 Furan 1 1 1 1 1 1 1 Furanodienone +2.095 1 1 1 1 1 1 1 Furfural +2.294 1 1 1 1 1 1 1 Furfural diethyl acetal 1 1 1 1 1 1 1 Fursultiamine 1 1 1 1 1 1 1 Fusicoccin A 1 1 1 1 1 1 1 Fusicoccin A +2.347 1 1 1 1 1 1 1 Fusicoccin H +2.313 1 1 1 1 1 1 1 GA +3.034 1 1 1 1 1 1 1 Gabaculine +6.226 1 1 1 1 1 1 1 Gabaculine +6.532 1 1 1 1 1 1 1 Gabapentin +1.558 1 1 1 1 1 1 1 Gabapentin +1.61 1 1 1 1 1 1 1 Galanthamine 1 1 1 1 1 1 1 Gentamicin C1a +3.736 5086 1 1 1 1 1 1 gibberellin A17 1 5968 1 1 1 1 1 Girgensonine 1 1 1 1 1 1 1 Glabric acid 1 1 1 1 1 1 1 Gln Trp Ser 1 1 1 1 6229 1 1 Gln Trp Val 1 1 1 1 7112 1 1 Gly Ile Ala +7.887 1 1 1 1 1 1 1 Gly Leu Leu +6.274 1 1 1 1 1 1 1 Gly Met Trp 6283 1 1 1 1 1 1 Gly Phe +2.118 1 1 1 1 1 1 1 Gly Phe +7.552 1 1 10879 1 1 1 1 Gly Phe Val 1 1 1 1 1 1 1 Gly Val Met 1 1 1 1 1 1 1 Glycidyl oleate 1 1 1 1 1 1 1 Gossypetin 8-glucuronide +2.764 1 1 1 1 1 1 1 Granisetron metabolite 1 1 1 1 1 1 1 1 Graphinone 1 1 1 1 1 1 1 Guanethidine 1 1 1 1 1 1 1 Halaminol A +1.181 1 1 1 1 1 1 1 Harmaline 1 1 1 1 1 1 1 Harzianopyridone +7.031 1 1 1 1 1 1 1 HC Red No. 3 1 1 1 1 1 1 1 Hecogenin Acetate +1.846 1 1 1 1 1 1 1 Heritonin 1 1 1 1 1 1 1 Hexanoylglycine +1.318 1 1 1 1 1 1 1 Hexazinone 1 1 1 1 1 1 1 Hinokitiol glucoside 1 1 1 1 1 1 1 Hippuric acid 1 1 1 1 1 1 1 Hippuric acid +1.949 1 1 1 1 1 1 1 His Ala 1 1 1 1 1 1 1 His Gly Pro 1 1 1 1 1 1 1 His Lys +2.927 1 1 1 1 1 1 1 His Lys +6.072 1 1 1 1 1 1 1 His Lys Pro 1 1 1 1 13783 1 1 Histidylleucine 1 1 1 1 1 1 1 Histidylleucine +6.61 1 1 1 1 1 1 1 Homocysteinesulfinic acid 1 1 1 1 1 1 1 Homocystine 1 1 1 1 1 1 6626 Homovanillyl alcohol 1 1 1 1 1 1 1 Hydrouracil (Dihydrothymine) 1 1 1 1 1 1 1 Hydroxychloroquine 1 1 1 1 1 1 1 Hydroxylysine 1 1 1 1 1 1 1 Hydroxymelphalan 1 1 1 1 1 1 1 Hymenoxon 1 1 1 1 1 1 1 Hypoxanthine 1 1 1 1 1 1 1 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) 1 1 1 1 1 1 1 Ilexolide A 1 1 1 1 1 1 1 Indican 1 1 1 1 1 1 1 Indicumenone +1.205 1 1 1 1 1 1 1 Indicumenone +6.492 1 1 1 1 1 1 1 Indole-3-acetaldoxime N-oxide 1 1 1 1 1 10905 1 Indoleacrylic acid 1 1 1 1 1 1 1 Iretol 1 1 1 1 1 1 1 Iridotrial glucoside 1 1 6377 1 1 1 1 Irinotecan +1.85 1 1 1 1 1 1 1 Isobutylmethylxanthine 1 1 1 1 1 1 1 Isobutyrylglycine +2.719 1 1 1 1 1 1 1 Isocarbamid +3.934 1 1 7908 1 1 1 1 Isofebrifugine +2.393 1 1 1 1 1 1 1 isopimara-7,15-dienal 1 1 1 1 1 1 1 Isopratol 1 1 1 1 1 1 1 Isoproturon 1 1 1 1 1 1 1 Isoproturon +6.456 1 1 1 1 1 1 1 I-Urobilin +1.225 1 1 1 1 1 1 1 I-Urobilin +6.068 1 1 1 1 1 1 1 Ivermectin B1a 1 1 1 1 1 1 1 Ivermectin B1a +2.617 1 1 1 1 1 1 1 JWH 018 2-hydroxyindole metabolite 1 1 1 1 1 1 5809 JWH 073 2-hydroxyindole 1 1 1 1 1 1 5072 JWH 251 1 1 1 1 1 1 1 Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside 1 1 1 1 1 1 1 Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside) 1 1 1 1 1 1 1 Karanjachromene 1 1 1 1 1 1 1 Karbutilate 1 1 1 1 1 1 1 Kentsin 1 1 1 1 1 1 5342 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.954 1 1 1 1 1 1 1 Lactaroviolin 1 1 1 1 1 1 1 L-Adrenaline +2.018 1 1 1 1 1 1 1 L-Adrenaline +3.188 1 1 1 1 1 1 1 L-Adrenaline +6.16 1 1 1 1 1 1 1 Lanceotoxin A +1.675 1 1 1 1 1 1 1 Lanceotoxin B +2.773 1 1 1 1 1 1 1 Lauryl hydrogen sulfate +1.211 1 1 1 1 1 1 1 L-Dopa +2.865 1 9416 1 1 1 1 1 Lentiginosine +1.216 1 1 1 1 1 1 1 Lentiginosine +6.376 1 1 1 1 1 1 1 Leontiformine 1 1 12278 1 1 1 1 Lepidissipyrone +5.579 1 1 1 1 1 1 1 Letrozole +1.257 1 1 1 1 1 1 1 Leu Lys Tyr 14423 1 1 1 1 1 1 Leucyl-leucine 1 1 1 1 1 1 1 Levetiracetam 1 1 1 1 1 1 1 L-Glutamic acid n-butyl ester +1.175 6218 1 1 1 1 1 1 L-Histidinal +4.192 1 1 1 1 1 1 1 L-Homotyrosine +6.338 1 1 1 1 1 1 1 Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside] 1 1 1 1 5257 1 1 Linoleoyl Ethanolamide +1.219 1 1 1 1 1 1 1 Liquiritigenin 7-apiofuranoside-4'-glucoside 1 1 1 1 1 1 1 Lisinopril 1 1 1 1 1 1 1 L-NIO 1 1 1 1 1 1 1 L-O-Methylthreonine +6.068 1 1 1 1 1 1 1 Lophophorine +3.607 1 1 1 1 1 1 1 Loxtidine 1 1 1 1 1 1 1 L-prolyl-L-proline +2.828 1 1 1 1 1 1 1 L-Urobilin +1.684 1 1 1 1 1 1 1 L-Urobilinogen +2.104 1 1 1 1 1 1 1 L-Urobilinogen +6.666 1 1 1 1 1 1 1 Lys Arg Arg +1.25 1 1 1 1 1 1 1 Lys Gly +6.484 1 1 1 5333 1 1 1 Lys His Leu 1 1 1 1 1 1 1 Lys Phe Gln +1.35 1 1 1 1 1 1 1 Lys Thr Tyr +2.895 1 1 1 1 1 1 1 Lys Thr Tyr +2.898 1 1 1 1 1 1 1 Lys Tyr Gly 1 1 1 1 1 1 1 Lys Tyr Gly +2.542 1 1 1 1 1 1 1 LysoPC(14:1(9Z)) 1 1 1 1 1 1 1 Makisterone A +1.48 1 1 1 1 1 1 1 Malyngamide C acetate 1 1 1 1 1 1 1 Mebhydrolin 1 1 1 1 1 1 1 Mebhydrolin +8.612 1 1 1 1 1 1 1 MeIQ 1 1 1 1 1 1 1 MeIQ +1.189 1 1 1 1 1 1 1 MeIQx +7.169 1 1 1 1 1 1 1 Melamine 1 1 1 1 1 1 1 Meperidine (pethidine) 1 1 1 1 1 1 1 Mepronil 1 1 1 1 1 1 1 Meradimate 1 1 1 1 1 1 1 Mescaline +1.457 1 1 21869 1 1 1 1 Mescaline +1.71 1 1 1 1 1 1 1 Mesobilirubinogen 1 1 1 1 1 1 1 Mesobilirubinogen +1.447 1 1 1 1 31638 1 1 Mesobilirubinogen +1.605 1 1 1 1 1 1 1 Mesoporphyrin IX 1 1 1 1 1 1 1 Met Thr 1 1 1 1 1 1 1 Metabutethamine +6.465 1 5409 1 1 1 1 1 Metabutethamine +9.304 1 1 1 1 1 1 1 Metamitron +6.552 1 1 1 1 1 1 1 Methacholine +1.591 1 1 1 1 1 1 1 Methocarbamol 1 1 1 1 1 1 1 Methocarbamol +2.92 1 1 1 1 1 1 1 methyl 13-sophorosyloxydocosanoate 1 1 1 1 1 1 1 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 1 1 1 1 1 1 1 Methylsulfomycin I 1 1 1 1 1 1 1 Mexacarbate +9.759 1 1 1 1 1 1 1 MG(0:0/20:3(11Z,14Z,17Z)/0:0) 1 1 1 1 1 1 1 MG(16:1(9Z)/0:0/0:0) 1 1 1 1 1 1 1 MG(18:0/0:0/0:0) 1 1 1 1 1 1 1 MGK 264 1 1 1 1 1 1 1 Micropine 1 1 1 1 1 1 1 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.318 1 1 1 1 1 1 1 MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol +1.042 1 1 1 1 1 1 1 MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 1 1 1 1 1 1 1 MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- 1 1 1 1 1 1 1 MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- +3.072 1 1 1 1 1 1 1 Midodrine +6.227 1 1 1 1 1 1 1 Miraxanthin-III 1 1 1 1 1 1 1 MK 886 1 1 1 1 1 1 1 ML-236C 1 1 1 1 1 1 1 Monocrotaline 1 1 1 1 1 1 1 Monocrotaline +4.686 1 1 1 1 7123 1 1 Mucronine A 1 1 1 1 1 1 1 Muscimol +6.011 1 1 1 1 1 1 1 Myristic Acid Alkyne +7.699 1 1 1 1 1 1 1 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.003 1 1 1 1 1 1 1 N-(3S-hydroxydecanoyl)-L-serine 1 5479 1 1 1 1 1 N-(4-benzenesulfonamide) arachidonoyl amine 5583 1 1 1 1 1 1 N(6)-(Octanoyl)lysine +6.592 1 1 1 1 1 1 1 N(alpha)-Benzyloxycarbonyl-L-leucine +6.433 1 1 1 1 1 1 1 N-(Carboxymethyl)-D-alanine +7.365 1 1 1 1 1 1 1 N,N-Dihydroxy-L-phenylalanine 1 1 1 1 1 1 1 N,O-Didesmethylvenlafaxine +1.245 1 1 1 1 1 1 1 N2-Acetyl-L-ornithine +6.064 1 1 1 1 1 1 1 N5-(L-1-Carboxyethyl)-L-ornithine 1 1 1 1 1 1 1 N5-Ethyl-L-glutamine 1 1 1 1 1 1 9978 N6-(L-1,3-Dicarboxypropyl)-L-lysine 1 1 1 1 1 1 1 N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.863 1 1 1 1 1 1 1 N8-Acetylspermidine 1 1 1 1 1 1 1 N8-Acetylspermidine +9.381 1 1 1 13980 1 1 1 N-Acetyl-8-O-methyl-Neuraminic acid 1 1 1 14193 1 1 1 N-Acetylimidazole +4.021 1 1 1 1 1 1 1 N-Acetylserotonin 1 1 1 1 1 1 16573 N-Acetylvanilalanine 1 1 1 1 1 1 1 Nafoxidine +5.652 1 1 1 1 1 1 1 NBD-FTY720 phenoxy 1 1 1 1 1 1 1 n-Butyl-2-cyanoacrylate 1 1 1 1 1 1 1 n-Butyl-2-cyanoacrylate +6.556 1 1 1 1 1 1 1 N-Butylscopolamine metabolite 1 1 1 1 1 1 1 N-cis-tetradec-9Z-enoyl-L-Homoserine lactone 1 1 1 1 1 1 1 N-depyridomethyl-Indinavir 1 1 1 1 1 1 1 N-Desmethyltolmetin 1 1 1 1 1 1 1 N-D-Ribosylpurine +2.919 1 1 1 1 1 1 1 Neocnidilide 1 1 1 1 1 1 1 Neolinderatone 1 1 1 1 1 1 1 Neostigmine 1 1 1 1 1 1 1 NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) 1 1 1 1 1 1 1 N-Guanylhistamine 1 1 1 1 1 1 1 N-Guanylhistamine +5.958 1 1 1 1 1 1 1 NH-DVal(NMe)-Val-OMe +5.679 1 1 1 1 1 1 1 NH-DVal(NMe)-Val-OMe +8.442 1 1 1 1 1 1 15575 N-heptanoyl-homoserine lactone 1 1 1 1 1 1 1 N-Histidyl-2-Aminonaphthalene (?NA) 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +1.236 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +1.965 1 1 1 1 1 1 1 N-Hydroxy-L-phenylalanine +3.58 1 1 1 1 1 1 15205 N-Hydroxy-L-phenylalanine +8.614 1 1 1 1 1 1 1 N-Hydroxyl-tryptamine 1 1 1 1 1 1 1 Nicotinamide riboside +6.307 1 1 1 1 1 1 1 Nigakilactone A 1 1 1 1 1 1 1 Nizatidine 1 1 1 1 1 1 1 N-Nitrosodiethylamine +6.187 1 1 1 1 1 1 1 N-Nitroso-N-ethylurea 1 1 1 1 1 1 12251 N-nonanoyl-L-Homoserine lactone +7.087 1 1 1 1 1 1 1 Nobilin 1 1 1 1 1 1 8806 N-oleoyl isoleucine 1 1 1 1 1 1 1 Nordihydrocodeine +1.438 1 1 1 1 22017 1 1 Nordihydrocodeine +1.593 1 1 1 1 1 1 1 Nordihydrocodeine +1.631 1 1 1 1 1 1 1 Nordihydrocodeine +2.405 1 1 1 1 1 1 1 Noruron +6.676 1 1 1 1 1 1 1 N-palmitoyl alanine 1 1 1 1 1 1 1 N-palmitoyl glutamine 1 1 1 1 1 1 1 N-palmitoyl threonine 1 1 1 1 1 1 1 N-Phenyl-2-naphthylamine 1 1 1 1 1 1 1 N-stearoyl GABA 1 1 1 1 1 1 1 NVP-AEW541 1 1 5490 1 1 1 1 O-?-D-Xylosylzeatin +6.123 1 1 1 1 1 1 1 O-Acetylserine 1 1 1 1 1 1 1 Olanzapine +4.129 1 1 1 1 1 1 1 Olanzapine +4.208 1 1 1 1 1 1 1 Oleandrose 1 1 1 1 1 1 1 Ondansetron 1 1 1 1 1 1 5739 Ornithine 1 1 1 1 1 1 1 Orsellinic acid +1.7 1 1 1 1 1 1 1 Oxethazaine 1 1 1 1 1 1 1 Oxidized dinoflagellate luciferin 1 1 1 1 1 1 6396 Oxidized Latia luciferin +8.955 1 1 1 1 1 1 1 PA(14:0/12:0) 1 1 1 1 1 1 1 PA(18:2(9Z,12Z)/0:0) 5927 1 1 1 1 1 1 PA(18:2(9Z,12Z)/12:0) 1 1 1 1 1 1 1 PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1 1 1 1 1 1 1 Palmityl Trifluoromethyl Ketone 1 1 1 1 1 1 1 Palmityl Trifluoromethyl Ketone +1.11 1 1 1 1 1 1 1 Pargyline +5.717 1 1 1 1 1 1 1 Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside] 1 1 1 1 1 1 1 p-Coumaroylputrescine 1 1 1 1 1 1 1 PE(16:1(9Z)/0:0) +6.076 12943 1 1 1 1 1 1 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.587 1 1 1 1 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1 1 1 1 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) 1 1 1 1 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) +2.706 1 1 1 1 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.378 1 1 1 1 1 1 1 PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1 1 1 1 1 1 1 PE(9:0/9:0)[U] +6.409 1 1 1 1 1 1 1 Penciclovir 1 1 1 1 1 1 1 Pentahomomethionine 1 1 1 1 1 1 1 Perflubron +5.657 1 1 1 1 1 1 1 PF-622 1 1 1 1 1 1 1 PG(12:0/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 1 1 1 PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) 1 1 1 1 1 1 1 PG(22:2(13Z,16Z)/0:0) 1 1 1 1 1 1 1 PG(O-20:0/0:0) 1 1 1 1 1 1 1 Phe Ala Thr 1 1 1 1 1 1 1 Phe Leu Glu 1 1 1 1 1 1 1 Phe Leu Glu +6.177 1 1 1 1 1 1 1 Phenformin +1.794 1 1 1 1 1 5207 1 Phenicarbazide 1 1 1 1 1 1 1 Phenmedipham +1.451 1 1 1 1 1 1 42246 Phenylacetylglycine dimethylamide 1 1 1 1 1 1 1 Phenylheptatriyne 1 1 1 1 1 1 1 Phorbol 12-tiglate 13-decanoate 1 1 1 1 1 1 1 p-Hydroxybenzyldesulphoglucosinolate 1 1 1 12025 1 1 1 p-Hydroxydextroamphetamine 1 1 1 1 1 1 1 Phyllalbine 1 1 1 1 1 1 1 Phytophthora mating hormone alpha1 5711 1 1 1 1 1 1 PI(12:0/12:0) +1.555 1 1 1 1 1 1 1 PI(12:0/12:0) +1.632 1 1 1 1 1 1 1 PI(12:0/12:0) +7.574 1 1 1 1 1 1 1 PI(12:0/20:4(5Z,8Z,11Z,14Z)) 1 1 1 1 1 1 1 PI(13:0/21:0) 1 1 1 1 1 1 1 PI(22:1(11Z)/0:0) +1.439 1 1 1 1 1 1 1 PI(22:1(11Z)/0:0) +1.522 1 1 1 1 1 1 1 PI(22:1(11Z)/0:0) +7.163 1 1 1 1 1 1 1 PI(22:1(11Z)/0:0) +7.267 1 1 1 1 1 1 1 Picrasin C 1 1 1 1 1 1 1 Picropodophyllotoxin Acetate 1 1 1 6902 1 1 1 Pikromycin +2.539 1 1 1 1 1 1 1 Pinidine 1 1 1 1 1 1 1 Pinidine +4.355 1 1 1 1 1 1 1 Piperidine +6.033 1 1 1 1 1 1 1 Piperonyl sulfoxide 1 1 1 1 1 1 1 Piracetam 1 1 1 1 1 1 1 Piracetam +4.735 1 1 1 1 1 1 1 Pirenperone 1 1 1 1 1 1 1 Plastoquinol-9 17586 1 1 1 1 1 1 p-menthane skeleton 1 1 1 8226 1 1 1 Polygonolide 1 1 1 1 1 1 1 Porphobilinogen 1 1 1 1 1 1 1 Presqualene diphosphate 1 1 1 1 1 1 1 Pro Gly Phe 1 1 1 1 1 1 1 Pro Lys Ala 1 1 1 1 1 1 1 Pro Lys Ala +2.412 1 1 1 1 1 1 1 Pro Lys Gln +2.158 1 1 1 1 1 1 1 Pro Val Asn 1 1 1 1 1 1 1 Procaterol +7.166 1 1 1 1 1 1 1 Promacyl +1.308 1 1 1 1 1 1 1 Propoxur +1.261 1 1 1 1 1 1 1 Propoxur +6.72 1 1 1 1 1 1 1 Propoxur +7.089 6719 1 1 1 1 1 1 Propylthiouracil 1 1 1 1 1 1 1 Prostaglandin D2-biotin +4.314 1 1 1 1 1 1 1 PS(18:0/0:0) 1 1 1 1 1 1 1 PS(18:0/0:0) +3.804 1 1 1 1 1 1 1 PS(19:0/0:0) +1.196 1 1 1 1 1 1 1 PS(19:0/0:0) +6.774 1 7225 1 1 1 1 1 PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) 1 1 1 1 1 1 1 PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1 1 1 1 1 1 1 PS(22:2(13Z,16Z)/0:0) 1 1 1 1 1 1 1 PS(P-16:0/0:0) 1 1 1 1 1 1 1 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.925 1 1 1 1 1 1 1 Pseudoephedrine 1 1 1 1 1 1 1 Psicofuranine 1 1 1 1 1 1 1 PSN632408 1 1 1 1 1 1 1 Purine 1 1 1 1 1 13970 1 Pyocyanine 1 12981 1 1 1 1 1 Pyriculol 1 1 1 1 1 1 1 Pyrimidine 1 1 1 1 1 1 1 Quinagolide +2.93 1 1 1 1 1 1 10411 Quinapril 1 1 1 1 1 1 1 R-beta-methylphenylethylamine 1 1 1 1 1 1 1 R-beta-methylphenylethylamine +4.814 1 1 1 1 1 1 1 Retronecine +1.619 1 1 1 1 1 1 1 Retusoquinone 1 1 1 1 1 1 1 Rinderine 1 1 1 1 1 1 1 Ripazepam 1 1 1 8721 1 1 1 Rivastigmine +6.087 1 1 1 1 1 1 1 Rivastigmine +9.18 1 1 1 1 1 1 1 Rosaniline 1 1 1 1 1 1 1 RU-0211 1 1 1 1 1 1 1 S-(2,4-Dinitrophenyl)glutathione 1 1 1 1 1 1 5762 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide 1 1 1 1 1 1 1 Saquinavir 1 1 1 1 1 1 1 Sarracine 1 1 1 1 1 1 1 SB 218655 1 1 1 1 1 1 1 Schizandrin 1 1 1 1 1 1 1 Secbumeton +1.562 1 1 1 1 1 1 1 Secbumeton +7.403 1 1 1 1 1 1 1 Secogalioside 1 1 1 1 1 1 5102 Ser Tyr Glu 1 1 1 1 1 1 1 Serratine +5.478 14956 1 1 1 1 1 1 Sibutramine 1 1 1 1 1 1 1 Songorine +2.121 1 1 1 1 1 1 1 Songorine +2.774 1 1 1 1 1 1 5918 stigmast-25-en-3?-ol 1 1 1 1 1 1 1 Stovaine +4.037 1 1 1 1 1 1 1 Streptobiosamine 1 1 1 1 1 1 1 Styrene +1.152 1 1 1 1 1 1 1 SU 5416 +3.052 1 1 1 1 1 1 1 Succinylmonocholine 1 1 1 1 1 1 1 Sulfaphenazole 1 1 1 1 1 1 1 Sunitinib 1 1 1 1 1 1 1 Swietenidin B 1 1 1 1 1 6005 1 Tabernamine 1 1 1 1 1 1 1 Tacrolimus 1 1 1 1 1 1 1 Tacrolimus +2.012 1 1 1 1 1 1 1 Tauroursocholic acid +3.234 5516 1 1 1 1 1 1 Tetradecanoylcarnitine 1 1 1 1 1 1 1 Tetrahexosylceramide (d18:1/9Z-18:1) 1 1 1 1 1 1 1 Tetralin 1 1 1 1 1 1 1 Tetranor-PGF1alpha +1.213 1 1 1 1 1 1 1 TG(14:0/14:0/14:0) 1 1 1 1 1 1 1 TG(15:0/18:2(9Z,12Z)/16:0)[iso6] 1 1 1 1 1 1 1 TG(15:0/20:1(11Z)/14:0)[iso6] 1 1 1 1 1 1 1 TG(16:0/14:0/16:0)[iso3] 1 1 1 1 1 1 1 TG(16:0/14:0/16:1(9Z))[iso6] 1 1 1 1 1 1 1 TG(16:0/14:0/18:0)[iso6] 1 1 1 1 1 1 1 TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] 1 1 1 1 1 1 1 TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6] 1 1 1 13889 1 1 1 TG(16:1(9Z)/14:0/18:1(9Z))[iso6] 1 1 1 1 1 1 1 TG(16:1(9Z)/18:0/18:1(9Z))[iso6] +1.207 1 1 1 1 1 1 1 TG(17:0/17:0/17:2(9Z,12Z))[iso3] 1 1 1 1 1 1 1 TG(18:0/16:0/18:1(11Z))[iso6] 1 1 1 1 1 1 1 TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] 1 1 1 5785 1 1 1 TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] 1 1 1 1 1 1 1 THA +1.096 1 1 10363 1 1 1 1 Thalsimine +1.717 1 1 1 1 1 1 1 Thapsigargin +3.667 1 1 1 1 1 1 1 Thr Ala Thr 1 1 1 1 1 1 1 Todralazine 1 1 1 1 1 1 1 Tolbutamide 1 1 1 1 1 1 1 Tolperisone 1 1 10663 1 1 1 1 Trandolapril glucuronide 1 1 1 1 1 1 14517 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene 1 1 1 1 1 1 1 Triangularine 1 8788 1 1 1 1 1 TRIBOA 1 1 1 1 1 1 1 Tricaine +3.332 1 1 1 1 1 1 1 Trichostatin A +1.651 1 1 1 1 1 1 1 Trichostatin A +6.204 1 1 1 1 1 1 1 Trichothecin +2.454 1 1 1 1 1 1 1 Tricin 7-neohesperidoside 1 1 1 1 1 1 1 Tris(2-methyl-1-aziridinyl)phosphine oxide 1 1 1 1 1 1 1 Tris(2-methyl-1-aziridinyl)phosphine oxide +6.058 1 1 1 1 1 1 1 Trp Ile Arg 1 1 1 1 1 1 1 Trp Pro 1 1 1 1 1 1 1 Trp Ser 1 1 1 1 1 1 1 Trp Thr Trp 1 1 1 1 1 1 1 Tumonoic Acid A 1 1 1 1 1 1 1 Tussilagine +6.789 1 1 1 1 1 1 1 Tylosin 1 1 1 1 1 1 1 Tyr Leu +8.699 15499 1 1 1 1 1 1 Tyr Met Glu 1 1 1 1 1 1 1 Tyr Phe 1 1 1 1 1 1 1 Tyr Tyr +3.579 1 1 1 1 1 1 1 Tyr Tyr Pro 1 1 1 1 1 1 1 TyrMe-Nap-OH +1.041 1 1 1 1 1 1 1 Ursiniolide A 1 1 1 1 1 1 1 Val Arg Pro 1 1 1 1 1 5503 1 Val Arg Tyr 1 1 1 1 1 1 1 Val Arg Val +1.394 11468 1 1 1 1 1 1 Val Asp Trp 1 1 1 1 1 1 1 Val Ile +7.318 1 1 5921 1 1 1 1 Val Leu +6.825 1 1 1 1 1 1 1 Val Tyr Phe 1 1 1 1 1 1 1 Val Val +8.186 1 1 1 1 1 1 1 Valdecoxib 1 1 1 1 1 1 1 Valeroidine 1 1 1 1 1 1 1 Valproic acid glucuronide 1 1 1 1 1 1 1 Vinyl-L-NIO 1 1 1 1 1 1 1 VPGPR Enterostatin +7.764 1 1 1 1 1 1 1 V-PYRRO/NO +4.102 1 1 1 1 1 1 1 Xestoaminol C +4.357 1 1 1 1 18485 1 1 Zalcitabine +1.729 1 1 1 1 1 1 1 Zalcitabine +3.995 1 1 1 1 1 1 1 Zaprinast 1 1 1 1 1 1 1 Zaprinast +6.875 1 1 1 1 1 1 1 Z-Gly-Pro-Leu-Gly-Pro 1 1 1 1 1 1 1 Zinnolide 1 1 1 1 1 1 1 Zizyphine A 1 1 1 1 1 1 1 Zolpidem Metabolite I 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 (2R)-2-Hydroxy-2-methylbutanenitrile (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=97.37, db=97.37, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile + 99.0684 1.8506563 97.37 C18796 (221.1229, 780.13)(100.0759, 575254.06)(101.0792, 36954.23)(102.0847, 2381.93)(199.1446, 798617.9)(200.1479, 104504.73)(201.1502, 8861.65)(202.1514, 608.86) FindByMolecularFeature C5 H9 N O 32 1193.8091@0.998125 1193.8091@0.998125 + 1193.8091 0.998125 (1194.8167, 35613.25)(1195.82, 28418.32)(1196.8229, 12253.96)(1197.8273, 3917.67)(1198.8301, 674.62) FindByMolecularFeature 32 11Z-Eicosenal 11Z-Eicosenal [ C20 H38 O, overall=74.57, db=74.57, Lipid ID=LMFA06000248, METLIN ID=46533 ] 11Z-Eicosenal + 311.3188 1.1192813 74.57 (312.3264, 8052.03)(313.3294, 2470.53) FindByMolecularFeature C20 H38 O 32 LMFA06000248 1209.8038@1.0000937 1209.8038@1.0000937 + 1209.8038 1.0000937 (1210.8126, 5861.99)(1211.8138, 4946.66)(1212.8173, 2212.08)(1213.8104, 628.66) FindByMolecularFeature 32 12-oxo-10Z-octadecenoic acid 12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=98.86, db=98.86, METLIN ID=35813 ] 12-oxo-10Z-octadecenoic acid + 296.2353 1.1477499 98.86 (319.2268, 13634.45)(320.23, 3511.39)(297.2429, 212915.53)(298.2463, 44614.1)(299.2499, 5764.97)(300.2548, 902.36)(314.2688, 1775.22) FindByMolecularFeature C18 H32 O3 32 13-Docosenamide 13-Docosenamide [ C22 H43 N O, overall=90.74, db=90.74, CAS ID=112-84-5, METLIN ID=64926 ] 112-84-5 13-Docosenamide + 337.3344 1.08 90.74 (338.3414, 10277.34)(339.3446, 3170.23)(340.352, 598.25) FindByMolecularFeature C22 H43 N O 32 13-Docosenamide +1.1372187 13-Docosenamide [ C22 H43 N O, overall=98.36, db=98.36, CAS ID=112-84-5, METLIN ID=64926 ] 112-84-5 13-Docosenamide +1.1372187 + 337.3345 1.1372187 98.36 (338.3422, 278308.16)(339.3452, 66107.91)(340.351, 10323.62)(341.3547, 1400.96)(675.6764, 51256.48)(676.6791, 24698.26)(677.6836, 6891.92)(678.6904, 1189.89) FindByMolecularFeature C22 H43 N O 32 17-phenyl trinor Prostaglandin E2 serinol amide 17-phenyl trinor Prostaglandin E2 serinol amide [ C26 H37 N O6, overall=99.43, db=99.43, METLIN ID=44884 ] 17-phenyl trinor Prostaglandin E2 serinol amide + 459.262 1.1519063 99.43 (460.2691, 26505.94)(461.2723, 7703.49)(462.2764, 1661.72)(463.2885, 244.92) FindByMolecularFeature C26 H37 N O6 32 19-methyl-heneicosanoic acid 19-methyl-heneicosanoic acid [ C22 H44 O2, overall=99.14, db=99.14, Lipid ID=LMFA01020227, METLIN ID=73673 ] 19-methyl-heneicosanoic acid + 357.3604 4.045218 99.14 (358.3679, 46927.1)(359.3709, 11362.98)(360.3711, 1485.79) FindByMolecularFeature C22 H44 O2 32 LMFA01020227 1-Hexadecylamine 1-Hexadecylamine [ C16 H35 N, overall=98.25, db=98.25, CAS ID=143-27-1, METLIN ID=4110 ] 143-27-1 1-Hexadecylamine + 241.2773 3.7383437 98.25 (242.2845, 39856.58)(243.288, 8098.96)(244.2913, 946.5) FindByMolecularFeature C16 H35 N 32 2-(3'-Methylthio)propylmalic acid 2-(3'-Methylthio)propylmalic acid [ C8 H14 O5 S, overall=73.76, db=73.76, CAS ID=, KEGG ID=C17214, METLIN ID=64493 ] 2-(3'-Methylthio)propylmalic acid + 222.0567 1.046375 73.76 C17214 (223.0642, 66610.41)(224.065, 13491.48)(225.0622, 8752.9)(226.0626, 1210.69)(445.1199, 19731.51)(446.1208, 8539.25)(447.1167, 7189.13)(448.1148, 2665.0) FindByMolecularFeature C8 H14 O5 S 32 2,5-Dichloro-4-oxohex-2-enedioate 2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=65.31, db=65.31, KEGG ID=C12835, METLIN ID=69492 ] 2,5-Dichloro-4-oxohex-2-enedioate + 225.9445 5.693312 65.31 C12835 (226.9519, 180969.77)(227.9551, 6299.63)(228.9561, 2509.12) FindByMolecularFeature C6 H4 Cl2 O5 32 2-Amino-2-methyl-1-propanol +5.436218 2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=99.40, db=99.40, CAS ID=124-68-5, METLIN ID=4136 ] 124-68-5 2-Amino-2-methyl-1-propanol +5.436218 + 89.0842 5.436218 99.4 (90.0914, 157341.25)(91.0947, 9296.97)(92.096, 690.89) FindByMolecularFeature C4 H11 N O 32 2E-hexenol 2E-hexenol [ C6 H12 O, overall=99.08, db=99.08, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol + 117.115 5.165156 99.08 (118.1224, 3587200.5)(119.1262, 236094.92)(120.1282, 15226.52) FindByMolecularFeature C6 H12 O 32 LMFA05000060 2'-Hydroxy-2,4',6'-trimethoxychalcone 2'-Hydroxy-2,4',6'-trimethoxychalcone [ C18 H18 O5, overall=60.60, db=60.60, Lipid ID=LMPK12120205, METLIN ID=52009 ] 2'-Hydroxy-2,4',6'-trimethoxychalcone + 314.1153 1.0783747 60.6 (337.1062, 1088.56)(315.1227, 3717.68)(316.1256, 1056.51)(332.1491, 4472.07)(333.1552, 1440.51) FindByMolecularFeature C18 H18 O5 32 LMPK12120205 2-oxo-heneicosanoic acid 2-oxo-heneicosanoic acid [ C21 H40 O3, overall=78.28, db=78.28, Lipid ID=LMFA01060135, METLIN ID=74773 ] 2-oxo-heneicosanoic acid + 340.2975 1.1078436 78.28 (363.2876, 1201.2)(341.3052, 7850.4)(342.3071, 1998.1)(343.3029, 730.11) FindByMolecularFeature C21 H40 O3 32 LMFA01060135 2R-aminoheptanoic acid 2R-aminoheptanoic acid [ C7 H15 N O2, overall=99.84, db=99.84, METLIN ID=35932 ] 2R-aminoheptanoic acid + 145.1102 6.6133432 99.84 (146.1176, 827435.3)(147.121, 65181.35)(148.1227, 5900.45) FindByMolecularFeature C7 H15 N O2 32 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.60, db=99.60, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid + 390.2769 1.0395312 99.6 C11637 (413.2658, 13255.94)(414.2695, 3933.24)(803.5426, 3297.22)(804.5504, 1606.9)(391.2846, 326167.38)(392.2877, 84763.43)(393.2912, 12164.3)(394.2936, 1889.53) FindByMolecularFeature C24 H38 O4 32 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=99.53, db=99.53, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562 + 390.277 1.2441562 99.53 C11637 (413.266, 16759.73)(414.2714, 4803.08)(415.2742, 1214.74)(803.543, 45209.98)(804.5467, 24075.04)(805.5495, 7282.73)(806.5544, 1767.12)(391.2847, 402155.1)(392.2878, 107094.34)(393.291, 16236.51)(394.2954, 2608.23)(408.3108, 11637.35)(409.3128, 3732.8)(798.5882, 135633.42)(799.5914, 74029.57)(800.5949, 20705.35)(801.5963, 4363.62)(781.5612, 2098.56)(782.5633, 1439.72) FindByMolecularFeature C24 H38 O4 32 349.3191@1.1501563 349.3191@1.1501563 + 349.3191 1.1501563 (350.326, 10511.94)(351.3286, 2617.75)(352.321, 10693.5)(353.324, 2243.86)(354.3362, 10719.89) FindByMolecularFeature 32 3-Acetamidopropanal +6.534374 3-Acetamidopropanal [ C5 H9 N O2, overall=87.10, db=87.10, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +6.534374 + 115.0632 6.534374 87.1 C18170 (138.0545, 1669.39)(116.0704, 122858.88)(117.0737, 8707.71)(231.1342, 661.59) FindByMolecularFeature C5 H9 N O2 32 3-ketosphingosine 3-ketosphingosine [ C18 H35 N O2, overall=79.76, db=79.76, CAS ID=19767-16-9, KEGG ID=C06121, METLIN ID=43208 ] 19767-16-9 3-ketosphingosine + 297.2667 1.2032186 79.76 C06121 (320.2528, 1072.44)(298.2738, 12707.92)(299.2738, 3327.37)(300.2796, 952.25) FindByMolecularFeature C18 H35 N O2 32 3-Methylamino-1,2-propandiol +6.059719 3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=84.96, db=84.96, CAS ID=40137-22-2, METLIN ID=44718 ] 40137-22-2 3-Methylamino-1,2-propandiol +6.059719 + 105.0789 6.059719 84.96 (106.0862, 37186.54)(107.0892, 2866.48) FindByMolecularFeature C4 H11 N O2 32 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +7.599687 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=99.45, db=99.45, 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 +7.599687 + 140.0586 7.599687 99.45 C13693 (163.0478, 2460.95)(141.0658, 1147148.0)(142.0692, 78741.05)(143.071, 6855.83)(144.0727, 591.56)(158.0921, 847.2) FindByMolecularFeature C6 H8 N2 O2 32 4-Methylaminobutyrate 4-Methylaminobutyrate [ C5 H11 N O2, overall=99.78, db=99.78, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate + 117.079 1.5306872 99.78 C15987 (118.0863, 86297.3)(119.0892, 5356.72)(120.0904, 1021.14) FindByMolecularFeature C5 H11 N O2 32 521.5896@3.6069686 521.5896@3.6069686 + 521.5896 3.6069686 (522.5969, 30501.73)(523.6004, 12908.1)(524.6033, 2621.32) FindByMolecularFeature 32 89.9692@5.6931877 89.9692@5.6931877 + 89.9692 5.6931877 (90.9765, 106705.63)(91.9801, 1502.5)(92.9809, 765.85) FindByMolecularFeature 32 9,12-dioxo-dodecanoic acid 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=85.53, db=85.53, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid + 206.1523 1.2618126 85.53 (229.1439, 63156.91)(230.1477, 8727.55)(207.1597, 27887.93)(208.157, 7565.88)(209.155, 3572.3)(210.157, 483.36)(224.1857, 16401.47)(225.1886, 2785.79)(226.182, 2047.08)(413.3186, 614.03) FindByMolecularFeature C12 H20 O4 32 LMFA01060092 Acetophenazine Acetophenazine [ C23 H29 N3 O2 S, overall=87.94, db=87.94, CAS ID=2751-68-0, KEGG ID=C06807, METLIN ID=66555 ] 2751-68-0 Acetophenazine + 433.1813 7.3440633 87.94 C06807 (434.1886, 82346.73)(435.1915, 17797.05)(436.1877, 8954.12)(437.1889, 1785.55) FindByMolecularFeature C23 H29 N3 O2 S 32 Acetylcholine Acetylcholine [ C7 H16 N O2, overall=99.78, db=99.78, CAS ID=51-84-3, KEGG ID=C01996, METLIN ID=57, HMP ID=HMDB00895 ] 51-84-3 Acetylcholine + 145.1102 7.4620314 99.78 C01996 (168.1004, 1741.04)(146.1175, 866853.2)(147.121, 69179.77)(148.1224, 5806.5)(291.2279, 2033.38) FindByMolecularFeature C7 H16 N O2 32 HMDB00895 allopurinol allopurinol [ C5 H4 N4 O, overall=97.72, db=97.72, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol + 136.0387 2.784438 97.72 C06816 (159.0279, 22130.76)(160.031, 1660.05)(295.0662, 3620.7)(137.046, 629824.1)(138.0493, 38959.97)(139.0513, 5469.44)(273.0846, 46527.65)(274.088, 5532.61)(275.0893, 1215.39) FindByMolecularFeature C5 H4 N4 O 32 Ascidiacyclamide Ascidiacyclamide [ C36 H52 N8 O6 S2, overall=77.22, db=77.22, CAS ID=86701-12-4, KEGG ID=C15738, METLIN ID=71069 ] 86701-12-4 Ascidiacyclamide + 756.3417 1.036406 77.22 C15738 (757.3484, 23493.08)(758.3524, 10159.69)(759.3549, 2968.64)(760.356, 1006.96) FindByMolecularFeature C36 H52 N8 O6 S2 32 Axisothiocyanate 3 Axisothiocyanate 3 [ C16 H25 N S, overall=66.39, db=66.39, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ] 59633-81-7 Axisothiocyanate 3 + 263.1739 1.1822498 66.39 C17007 (286.1616, 1176.22)(264.181, 21646.54)(265.1839, 4470.15)(266.1857, 1120.36)(281.2097, 1121.68) FindByMolecularFeature C16 H25 N S 32 Bis (2-hydroxypropyl) amine Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=99.39, db=99.39, CAS ID=110-97-4, METLIN ID=44741 ] 110-97-4 Bis (2-hydroxypropyl) amine + 133.1101 5.6760626 99.39 (156.0996, 99182.98)(157.1028, 7445.95)(289.2102, 5915.49)(290.2101, 1429.06)(134.1173, 1021406.9)(135.1209, 71881.19)(136.1227, 6454.97)(137.1238, 350.71)(267.228, 42328.66)(268.2309, 5753.14)(269.2326, 1185.26) FindByMolecularFeature C6 H15 N O2 32 B-Octylglucoside B-Octylglucoside [ C14 H28 O6, overall=58.37, db=58.37, CAS ID=29836-26-8, METLIN ID=24055 ] 29836-26-8 B-Octylglucoside + 292.1895 1.1951249 58.37 (293.1969, 11562.53)(294.203, 2870.97)(295.1908, 2094.08)(310.2237, 9589.22)(311.2244, 2629.81)(312.2234, 1218.61) FindByMolecularFeature C14 H28 O6 32 C10 H2 N3 O [ C10 H2 N3 O, overall=39.49, db=0.00, mfg=78.97 ] C10 H2 N3 O + 180.0192 1.2446247 39.49 (203.008, 1194.51)(181.0265, 54310.16)(182.0296, 3807.92)(198.053, 37288.57)(199.0562, 2122.21) FindByMolecularFeature C10 H2 N3 O 32 C12 H2 N2 O12 S2 [ C12 H2 N2 O12 S2, overall=35.98, db=0.00, mfg=71.97 ] C12 H2 N2 O12 S2 + 429.9061 5.6933117 35.98 (430.9134, 27040.8)(431.9164, 1852.99)(432.9175, 742.18) FindByMolecularFeature C12 H2 N2 O12 S2 32 C12 H26 O3 +1.1431875 [ C12 H26 O3, overall=46.89, db=0.00, mfg=93.78 ] C12 H26 O3 +1.1431875 + 218.1885 1.1431875 46.89 (241.1799, 4066.4)(242.1794, 1709.99)(219.1957, 32442.88)(220.1996, 4273.68)(221.1926, 1023.59)(236.2223, 19046.98)(237.2248, 3359.42)(238.217, 1083.77) FindByMolecularFeature C12 H26 O3 32 C12 H26 O5 [ C12 H26 O5, overall=49.36, db=0.00, mfg=98.72 ] C12 H26 O5 + 250.1785 1.3496249 49.36 (273.1706, 1492.69)(251.1858, 86090.8)(252.1892, 11855.54)(253.1888, 2205.41)(268.2128, 2885.52)(269.2088, 598.09)(270.2073, 728.18) FindByMolecularFeature C12 H26 O5 32 C12 H27 N [ C12 H27 N, overall=43.56, db=0.00, mfg=87.12 ] C12 H27 N + 185.2147 3.965063 43.56 (186.2219, 14952.55)(187.2251, 2180.59) FindByMolecularFeature C12 H27 N 32 C13 H25 N O2 [ C13 H25 N O2, overall=49.09, db=0.00, mfg=98.18 ] C13 H25 N O2 + 227.189 1.1392498 49.09 (250.1762, 1929.78)(228.1964, 131806.14)(229.1998, 20261.99)(230.2029, 2040.21) FindByMolecularFeature C13 H25 N O2 32 C13 H25 N O2 +1.2380625 [ C13 H25 N O2, overall=48.96, db=0.00, mfg=97.92 ] C13 H25 N O2 +1.2380625 + 227.1892 1.2380625 48.96 (250.1777, 6027.01)(228.1965, 231694.12)(229.1996, 34075.03)(230.203, 3532.33) FindByMolecularFeature C13 H25 N O2 32 C13 H25 N O3 [ C13 H25 N O3, overall=48.69, db=0.00, mfg=97.38 ] C13 H25 N O3 + 243.1839 1.1392499 48.69 (266.1712, 1020.87)(244.1912, 91813.04)(245.1946, 15796.11)(246.1976, 1715.27) FindByMolecularFeature C13 H25 N O3 32 C13 H28 S2 [ C13 H28 S2, overall=42.12, db=0.00, mfg=84.24 ] C13 H28 S2 + 248.163 1.2597185 42.12 (271.1522, 1488.38)(249.1703, 20874.75)(250.1767, 5144.17)(251.1646, 3487.38)(266.1971, 6369.04)(267.1948, 1144.64)(268.1956, 876.94) FindByMolecularFeature C13 H28 S2 32 C13 H29 N [ C13 H29 N, overall=49.96, db=0.00, mfg=99.92 ] C13 H29 N + 199.2301 4.128124 49.96 (200.2374, 79497.39)(201.2406, 11804.5)(202.244, 822.22) FindByMolecularFeature C13 H29 N 32 C14 H2 O8 S2 [ C14 H2 O8 S2, overall=37.88, db=0.00, mfg=75.76 ] C14 H2 O8 S2 + 361.9188 5.6935 37.88 (362.9261, 28824.73)(363.929, 2079.41)(364.9309, 937.87) FindByMolecularFeature C14 H2 O8 S2 32 C14 H30 O3 [ C14 H30 O3, overall=49.46, db=0.00, mfg=98.91 ] C14 H30 O3 + 246.22 1.1422187 49.46 (269.2095, 3783.3)(270.2105, 1097.19)(247.2273, 161397.78)(248.2305, 23100.42)(249.2312, 2687.28)(264.2538, 88705.75)(265.2569, 14593.14)(266.258, 2266.53) FindByMolecularFeature C14 H30 O3 32 C16 H26 N4 O [ C16 H26 N4 O, overall=35.91, db=0.00, mfg=71.83 ] C16 H26 N4 O + 290.2101 1.1890312 35.91 (313.1963, 1098.7)(291.217, 8831.79)(292.2204, 2428.53)(308.244, 7797.19)(309.2456, 2747.39) FindByMolecularFeature C16 H26 N4 O 32 C16 H34 O3 [ C16 H34 O3, overall=49.56, db=0.00, mfg=99.11 ] C16 H34 O3 + 274.251 1.1277502 49.56 (275.2581, 21494.24)(276.2614, 4832.09)(277.2637, 1017.47)(292.285, 19192.13)(293.2882, 3665.8)(294.2893, 565.73) FindByMolecularFeature C16 H34 O3 32 C16 H34 O4 [ C16 H34 O4, overall=49.80, db=0.00, mfg=99.61 ] C16 H34 O4 + 290.2459 1.1793127 49.8 (291.2532, 119664.84)(292.2569, 21436.04)(293.2595, 3402.08)(308.2796, 178339.19)(309.2829, 34817.29)(310.2849, 4504.12)(311.29, 703.25) FindByMolecularFeature C16 H34 O4 32 C17 H36 O3 [ C17 H36 O3, overall=49.49, db=0.00, mfg=98.99 ] C17 H36 O3 + 288.2663 1.1202812 49.49 (311.257, 1744.81)(312.2571, 807.38)(289.2723, 39789.84)(290.2764, 7725.93)(291.2787, 1258.8)(306.3004, 42640.24)(307.3037, 7731.02)(308.304, 1350.06) FindByMolecularFeature C17 H36 O3 32 C17 Sphinganine C17 Sphinganine [ C17 H37 N O2, overall=80.48, db=80.48, Lipid ID=LMSP01040003, METLIN ID=41558 ] C17 Sphinganine + 287.2823 4.367563 80.48 (288.2895, 9026.0)(289.2935, 2166.47) FindByMolecularFeature C17 H37 N O2 32 LMSP01040003 C18 H37 N O4 [ C18 H37 N O4, overall=49.78, db=0.00, mfg=99.56 ] C18 H37 N O4 + 331.2724 1.1469685 49.78 (354.2658, 1631.92)(332.2796, 1134921.5)(333.2834, 236314.31)(334.286, 30742.02)(335.2894, 3924.51) FindByMolecularFeature C18 H37 N O4 32 C18 N O19 S [ C18 N O19 S, overall=33.01, db=0.00, mfg=66.01 ] C18 N O19 S + 565.8809 5.691124 33.01 (566.8882, 14979.51)(567.8921, 1200.28)(568.891, 622.56) FindByMolecularFeature C18 N O19 S 32 C19 H39 Cl N5 [ C19 H39 Cl N5, overall=35.63, db=0.00, mfg=71.26 ] C19 H39 Cl N5 + 372.2875 1.1285312 35.63 (395.2765, 4344.58)(396.2809, 1657.83)(397.2873, 1006.54)(373.2946, 13273.78)(374.2991, 4095.14)(375.2914, 4328.5)(390.3214, 16421.47)(391.3239, 5370.74)(392.3142, 6353.29) FindByMolecularFeature C19 H39 Cl N5 32 C20 H41 N O5 [ C20 H41 N O5, overall=49.96, db=0.00, mfg=99.92 ] C20 H41 N O5 + 375.2985 1.1824061 49.96 (398.2879, 1037.79)(376.3059, 824502.9)(377.3093, 185912.03)(378.3117, 28960.36)(379.3141, 2683.04) FindByMolecularFeature C20 H41 N O5 32 C21 H43 N8 O7 [ C21 H43 N8 O7, overall=49.79, db=0.00, mfg=99.58 ] C21 H43 N8 O7 + 519.3252 4.5884066 49.79 (520.3325, 140784.92)(521.3358, 36944.02)(522.3383, 7426.04)(523.3428, 1120.16) FindByMolecularFeature C21 H43 N8 O7 32 C23 H41 N [ C23 H41 N, overall=49.81, db=0.00, mfg=99.62 ] C23 H41 N + 331.3239 3.8800006 49.81 (332.3309, 25370.11)(333.3343, 6584.54)(334.3371, 952.88) FindByMolecularFeature C23 H41 N 32 C23 H47 N8 O8 [ C23 H47 N8 O8, overall=49.53, db=0.00, mfg=99.06 ] C23 H47 N8 O8 + 563.3515 4.853094 49.53 (564.3588, 131522.89)(565.3618, 35303.74)(566.3641, 8362.1)(567.3661, 1206.93) FindByMolecularFeature C23 H47 N8 O8 32 C24 H47 N O [ C24 H47 N O, overall=41.23, db=0.00, mfg=82.46 ] C24 H47 N O + 365.3655 1.0734062 41.23 (366.3728, 8880.6)(367.3769, 2542.81) FindByMolecularFeature C24 H47 N O 32 C25 H45 N [ C25 H45 N, overall=42.11, db=0.00, mfg=84.23 ] C25 H45 N + 359.3552 3.8437498 42.11 (360.3624, 16172.41)(361.3657, 4335.89) FindByMolecularFeature C25 H45 N 32 C25 H51 N8 O9 [ C25 H51 N8 O9, overall=49.68, db=0.00, mfg=99.36 ] C25 H51 N8 O9 + 607.3776 5.0537806 49.68 (608.3851, 108138.73)(609.3884, 31517.52)(610.3905, 7044.39)(611.3944, 957.17) FindByMolecularFeature C25 H51 N8 O9 32 C26 H17 Cl N7 [ C26 H17 Cl N7, overall=40.45, db=0.00, mfg=80.90 ] C26 H17 Cl N7 + 462.1233 1.0466253 40.45 (485.112, 1028.97)(463.1305, 50310.76)(464.1316, 22940.19)(465.1295, 14532.41)(466.1297, 4894.66)(480.1571, 21958.72)(481.1581, 9750.15)(482.1558, 7350.89)(483.1565, 2271.61) FindByMolecularFeature C26 H17 Cl N7 32 C27 H36 N14 O5 [ C27 H36 N14 O5, overall=49.28, db=0.00, mfg=98.56 ] C27 H36 N14 O5 + 636.2988 1.0373125 49.28 (659.2866, 3884.85)(660.2899, 1815.65)(661.2941, 629.78)(637.3056, 130605.34)(638.3091, 47204.89)(639.3125, 9913.11)(640.3154, 1841.28)(654.3327, 558878.8)(655.3357, 213363.75)(656.3383, 47909.85)(657.3411, 8128.71)(658.3433, 798.03)(1290.6289, 15500.19)(1291.6311, 14090.55)(1292.6343, 5056.49)(1293.637, 1521.19)(1273.6025, 2214.16)(1274.6074, 2151.41)(1275.6104, 849.02) FindByMolecularFeature C27 H36 N14 O5 32 C27 H55 N8 O10 [ C27 H55 N8 O10, overall=49.51, db=0.00, mfg=99.01 ] C27 H55 N8 O10 + 651.4038 5.2237506 49.51 (652.4111, 68992.48)(653.4142, 21501.48)(654.4171, 5548.05)(655.4188, 807.23) FindByMolecularFeature C27 H55 N8 O10 32 C29 H43 N15 O5 [ C29 H43 N15 O5, overall=48.53, db=0.00, mfg=97.07 ] C29 H43 N15 O5 + 681.3557 1.03775 48.53 (682.3633, 47316.32)(683.3666, 18770.69)(684.3698, 4688.14)(685.3699, 845.11) FindByMolecularFeature C29 H43 N15 O5 32 C30 H43 N2 O S [ C30 H43 N2 O S, overall=37.90, db=0.00, mfg=75.80 ] C30 H43 N2 O S + 479.3094 1.1079062 37.9 (480.3166, 3794.86)(481.3226, 1560.94)(482.3176, 914.13) FindByMolecularFeature C30 H43 N2 O S 32 C38 H79 N [ C38 H79 N, overall=49.71, db=0.00, mfg=99.43 ] C38 H79 N + 549.6211 3.6132815 49.71 (550.6287, 207462.56)(551.6318, 83497.84)(552.635, 17234.18)(553.6379, 2593.23) FindByMolecularFeature C38 H79 N 32 C43 H79 N11 O4 S [ C43 H79 N11 O4 S, overall=47.89, db=0.00, mfg=95.77 ] C43 H79 N11 O4 S + 845.6044 1.1079375 47.89 (846.6113, 8361.45)(847.6137, 4079.08)(848.6147, 1564.66) FindByMolecularFeature C43 H79 N11 O4 S 32 C44 H32 Cl N2 [ C44 H32 Cl N2, overall=42.05, db=0.00, mfg=84.11 ] C44 H32 Cl N2 + 623.2287 1.0166564 42.05 (624.2364, 6499.54)(625.2376, 3647.92)(626.2323, 2982.28)(627.2319, 1256.0) FindByMolecularFeature C44 H32 Cl N2 32 C47 H28 Cl [ C47 H28 Cl, overall=43.99, db=0.00, mfg=87.98 ] C47 H28 Cl + 627.1877 1.0313437 43.99 (628.1946, 25625.27)(629.1954, 14255.7)(630.1934, 12032.12)(631.1933, 4563.53) FindByMolecularFeature C47 H28 Cl 32 C47 H56 N3 [ C47 H56 N3, overall=47.63, db=0.00, mfg=95.26 ] C47 H56 N3 + 662.4466 1.024375 47.63 (663.4537, 10659.08)(664.4576, 5019.38)(665.4614, 1553.0)(680.4799, 2325.62) FindByMolecularFeature C47 H56 N3 32 C5 H11 N6 O [ C5 H11 N6 O, overall=45.87, db=0.00, mfg=91.74 ] C5 H11 N6 O + 171.0992 5.8307495 45.87 (194.0889, 738.41)(172.1065, 55654.49)(173.1106, 2169.87)(174.1123, 1002.08) FindByMolecularFeature C5 H11 N6 O 32 C56 H36 Cl S [ C56 H36 Cl S, overall=40.76, db=0.00, mfg=81.52 ] C56 H36 Cl S + 775.2256 1.0202502 40.76 (776.2347, 6216.71)(777.2345, 4785.42)(778.2308, 4110.17)(779.2301, 2174.48)(780.2284, 1328.81) FindByMolecularFeature C56 H36 Cl S 32 C6 H14 O4 [ C6 H14 O4, overall=49.56, db=0.00, mfg=99.12 ] C6 H14 O4 + 150.0894 1.7068129 49.56 (173.0791, 8691.12)(174.0826, 1080.23)(323.1666, 867.94)(151.0966, 87421.89)(152.1008, 5916.59)(153.099, 1207.65)(168.1232, 38577.54)(169.1267, 3677.56)(170.1209, 748.77) FindByMolecularFeature C6 H14 O4 32 C8 H18 O3 [ C8 H18 O3, overall=49.39, db=0.00, mfg=98.78 ] C8 H18 O3 + 162.126 1.2223437 49.39 (185.1164, 841.02)(163.1332, 58468.12)(164.1366, 5380.28)(165.1358, 1212.54)(180.1597, 8941.92)(181.1621, 2104.88) FindByMolecularFeature C8 H18 O3 32 C8 H18 O5 [ C8 H18 O5, overall=48.41, db=0.00, mfg=96.83 ] C8 H18 O5 + 194.1158 1.8671565 48.41 (217.1051, 2283.13)(195.1231, 145222.77)(196.1273, 15415.57)(197.1293, 2636.64)(212.1497, 19630.33)(213.155, 2494.91)(214.1553, 598.22) FindByMolecularFeature C8 H18 O5 32 C9 H20 O4 [ C9 H20 O4, overall=37.27, db=0.00, mfg=74.55 ] C9 H20 O4 + 192.1364 1.38675 37.27 (215.1264, 4452.44)(216.1283, 1451.9)(193.1435, 22155.53)(194.1478, 2405.86)(195.1319, 1636.98)(210.1704, 10680.03)(211.1715, 1385.02)(212.1648, 1095.32) FindByMolecularFeature C9 H20 O4 32 Camptothecin Camptothecin [ C20 H16 N2 O4, overall=57.28, db=57.28, CAS ID=7689-03-4, KEGG ID=C01897, METLIN ID=3491 ] 3/4/7689 Camptothecin + 370.094 1.0401878 57.28 C01897 (371.1013, 127389.79)(372.102, 42407.07)(373.0997, 29079.7)(374.1, 7215.88)(741.1955, 1325.6) FindByMolecularFeature C20 H16 N2 O4 32 Cassaidine +1.2145312 Cassaidine [ C24 H41 N O4, overall=99.63, db=99.63, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine +1.2145312 + 407.3036 1.2145312 99.63 C08669 (408.3109, 81842.7)(409.314, 21789.49)(410.3181, 3991.32) FindByMolecularFeature C24 H41 N O4 32 cis-Caryophyllene cis-Caryophyllene [ C14 H22, overall=98.30, db=98.30, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene + 190.1724 1.1468748 98.3 (403.3333, 738.68)(191.1798, 884131.56)(192.1833, 143059.6)(193.1917, 12489.57)(194.1987, 1122.83)(208.2052, 2431.83) FindByMolecularFeature C14 H22 32 DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C43 H72 O5, overall=89.93, db=89.93, METLIN ID=58789, HMP ID=HMDB07207 ] DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) + 685.5667 1.1210625 89.93 (686.574, 11984.88)(687.5768, 5059.07)(688.5822, 1393.35) FindByMolecularFeature C43 H72 O5 32 HMDB07207 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=85.64, db=85.64, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ] DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] + 741.6303 1.1071564 85.64 (742.6377, 255237.72)(743.6404, 115997.71)(744.6426, 29324.6)(745.6461, 6194.44)(746.6447, 1113.98) FindByMolecularFeature C47 H80 O5 32 LMGL02010293 DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C49 H84 O5, overall=81.91, db=81.91, METLIN ID=59305, HMP ID=HMDB07845 ] DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) + 769.661 1.1015 81.91 (770.6677, 8640.06)(771.6677, 3889.78)(772.6698, 1615.34) FindByMolecularFeature C49 H84 O5 32 HMDB07845 Diisobutyl phthalate Diisobutyl phthalate [ C16 H22 O4, overall=98.56, db=98.56, CAS ID=84-69-5, KEGG ID=C15205, METLIN ID=70692 ] 84-69-5 Diisobutyl phthalate + 278.1521 1.0610003 98.56 C15205 (279.1593, 45948.07)(280.1631, 8267.57)(281.1674, 1557.53) FindByMolecularFeature C16 H22 O4 32 DMPO DMPO [ C6 H11 N O, overall=99.82, db=99.82, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO + 113.0839 1.5740005 99.82 (249.1543, 1021.03)(114.0913, 189390.73)(115.0947, 12963.19)(116.0992, 1092.62)(227.1761, 2736.46) FindByMolecularFeature C6 H11 N O 32 Homochelidonine Homochelidonine [ C21 H23 N O5, overall=86.16, db=86.16, CAS ID=476-33-5, KEGG ID=C12257, METLIN ID=69399 ] 476-33-5 Homochelidonine + 386.1853 1.1663439 86.16 C12257 (387.1924, 12423.82)(388.1956, 2267.79)(389.1963, 940.71) FindByMolecularFeature C21 H23 N O5 32 L-Alanine, N-propyl- L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.92, db=86.92, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- + 131.0949 1.6636249 86.92 (154.085, 1846.04)(132.1023, 550027.94)(133.1054, 40202.23)(263.195, 644.38) FindByMolecularFeature C6 H13 N O2 32 Linoleamide +1.2476562 Linoleamide [ C18 H33 N O, overall=81.00, db=81.00, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ] Linoleamide +1.2476562 + 279.2564 1.2476562 81 (280.2636, 17290.22)(281.267, 4349.87) FindByMolecularFeature C18 H33 N O 32 LMFA08010008 Methacholine Methacholine [ C8 H18 N O2, overall=99.90, db=99.90, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ] 62-51-1 Methacholine + 159.1259 6.9397817 99.9 C07471 (182.1129, 1641.05)(160.1333, 1024980.25)(161.1366, 93306.01)(162.1383, 8667.17) FindByMolecularFeature C8 H18 N O2 32 MG(0:0/18:0/0:0) MG(0:0/18:0/0:0) [ C21 H42 O4, overall=98.87, db=98.87, METLIN ID=62319, HMP ID=HMDB11535 ] MG(0:0/18:0/0:0) + 358.3082 1.108125 98.87 (381.2978, 11594.91)(382.3047, 4118.36)(739.606, 1767.19)(740.612, 1725.81)(359.3156, 42055.96)(360.319, 9605.21)(361.32, 2015.67)(376.3419, 33324.09)(377.345, 8724.23)(378.3454, 2211.74) FindByMolecularFeature C21 H42 O4 32 HMDB11535 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.3370001 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 [ C27 H36 F6 O2, overall=73.28, db=73.28, Lipid ID=LMST03020081, METLIN ID=42021 ] MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.3370001 + 528.2416 1.3370001 73.28 (529.2489, 13601.72)(530.2516, 5531.46)(531.2547, 1637.58)(532.2493, 223.61) FindByMolecularFeature C27 H36 F6 O2 32 LMST03020081 N1,N4-Diacetylsulfanilamide N1,N4-Diacetylsulfanilamide [ C10 H12 N2 O4 S, overall=69.26, db=69.26, CAS ID=5626-90-4, METLIN ID=2528 ] 5626-90-4 N1,N4-Diacetylsulfanilamide + 256.0505 1.1236874 69.26 (257.0578, 3375.55)(258.0612, 683.07)(274.0842, 7020.81)(275.0881, 883.53) FindByMolecularFeature C10 H12 N2 O4 S 32 n-Butylbenzene n-Butylbenzene [ C10 H14, overall=97.73, db=97.73, CAS ID=104-51-8, KEGG ID=C18150, METLIN ID=72067 ] 104-51-8 n-Butylbenzene + 134.1098 1.1467187 97.73 C18150 (135.117, 204808.81)(136.1204, 23926.99)(137.1309, 3205.0) FindByMolecularFeature C10 H14 32 Netilmicin Netilmicin [ C21 H41 N5 O7, overall=95.93, db=95.93, CAS ID=, KEGG ID=C07657, METLIN ID=43274 ] Netilmicin + 475.299 4.2888126 95.93 C07657 (476.3067, 195144.62)(477.3096, 44811.36)(478.3122, 9017.71)(479.314, 1180.53) FindByMolecularFeature C21 H41 N5 O7 32 Pantothenic Acid Pantothenic Acid [ C9 H17 N O5, overall=98.44, db=98.44, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 Pantothenic Acid + 219.1111 2.4959998 98.44 C00864 (242.1, 6124.3)(243.1056, 854.56)(220.1184, 108582.58)(221.1221, 11479.87)(222.1231, 1869.47) FindByMolecularFeature C9 H17 N O5 32 PG(12:0/15:0) PG(12:0/15:0) [ C33 H65 O10 P, overall=69.99, db=69.99, Lipid ID=LMGP04010047, METLIN ID=78872 ] PG(12:0/15:0) + 669.4609 1.0275002 69.99 (670.4677, 9184.04)(671.4708, 4314.63)(672.4811, 1434.67) FindByMolecularFeature C33 H65 O10 P 32 LMGP04010047 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=85.00, db=85.00, Lipid ID=LMGP04050030, METLIN ID=80018 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) + 530.2667 1.0436875 85 (531.274, 33031.13)(532.2771, 11463.98)(533.2816, 2831.79)(548.3007, 29480.99)(549.3037, 11543.91)(550.3073, 2349.87) FindByMolecularFeature C26 H43 O9 P 32 LMGP04050030 PI(22:0/18:3(9Z,12Z,15Z)) PI(22:0/18:3(9Z,12Z,15Z)) [ C49 H89 O13 P, overall=90.33, db=90.33, Lipid ID=LMGP06010681, METLIN ID=80703 ] PI(22:0/18:3(9Z,12Z,15Z)) + 933.6325 1.0129687 90.33 (934.64, 8292.71)(935.6427, 4951.42)(936.6447, 1846.17) FindByMolecularFeature C49 H89 O13 P 32 LMGP06010681 Pirimicarb Pirimicarb [ C11 H18 N4 O2, overall=94.41, db=94.41, CAS ID=23103-98-2, KEGG ID=C11079, METLIN ID=68822 ] 23103-98-2 Pirimicarb + 238.142 2.2457814 94.41 C11079 (239.1493, 36196.59)(240.1524, 4230.02)(241.1541, 894.29)(256.1758, 20935.8)(257.1791, 2852.02)(258.1787, 720.97) FindByMolecularFeature C11 H18 N4 O2 32 Tetradecylamine Tetradecylamine [ C14 H31 N, overall=97.87, db=97.87, CAS ID=2016-42-4, METLIN ID=3313 ] 2016-42-4 Tetradecylamine + 213.2458 4.105438 97.87 (214.2533, 39887.11)(215.2568, 5949.11)(216.2597, 1108.95) FindByMolecularFeature C14 H31 N 32 Tributyl phosphate Tributyl phosphate [ C12 H27 O4 P, overall=96.57, db=96.57, CAS ID=126-73-8, KEGG ID=C14439, METLIN ID=70062 ] 126-73-8 Tributyl phosphate + 266.1652 1.1108124 96.57 C14439 (289.1518, 666.94)(267.1724, 90977.58)(268.1764, 12661.06)(269.1809, 3022.93) FindByMolecularFeature C12 H27 O4 P 32 ?-Hexalactone ?-Hexalactone [ C6 H10 O2, overall=73.53, db=73.53, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone + 114.0684 1.2515805 73.53 (251.1261, 15281.27)(252.1293, 3076.64)(115.0756, 5861.75)(116.0742, 783.2)(117.0681, 316.54)(132.1019, 3565.71)(246.1703, 10814.22)(247.1704, 2485.79)(248.1582, 789.5)(229.144, 3329.1)(230.1425, 1049.04)(231.1467, 646.32) FindByMolecularFeature C6 H10 O2 31 HMDB00453 1,4'-Bipiperidine-1'-carboxylic acid 1,4'-Bipiperidine-1'-carboxylic acid [ C11 H20 N2 O2, overall=99.18, db=99.18, CAS ID=1026078-50-1, KEGG ID=C16836, METLIN ID=71375 ] 1026078-50-1 1,4'-Bipiperidine-1'-carboxylic acid + 229.1792 7.1219683 99.18 C16836 (230.1865, 174903.0)(231.1898, 21720.6)(232.1915, 2349.27) FindByMolecularFeature C11 H20 N2 O2 31 1-Hexadecylamine +4.050226 1-Hexadecylamine [ C16 H35 N, overall=77.59, db=77.59, CAS ID=143-27-1, METLIN ID=4110 ] 143-27-1 1-Hexadecylamine +4.050226 + 241.2773 4.050226 77.59 (242.2845, 10084.03)(243.2876, 2509.21) FindByMolecularFeature C16 H35 N 31 2-(1-Aziridinyl)ethanol 2-(1-Aziridinyl)ethanol [ C4 H9 N O, overall=87.63, db=87.63, CAS ID=1072-52-2, KEGG ID=C19332, METLIN ID=73039 ] 1072-52-2 2-(1-Aziridinyl)ethanol + 87.0686 5.4184523 87.63 C19332 (88.0758, 293167.16)(89.0788, 16767.63) FindByMolecularFeature C4 H9 N O 31 2-Amino-3-methyl-1-butanol 2-Amino-3-methyl-1-butanol [ C5 H13 N O, overall=87.88, db=87.88, CAS ID=473-75-6, METLIN ID=44703 ] 473-75-6 2-Amino-3-methyl-1-butanol + 103.0995 5.9565816 87.88 (104.1069, 134064.53)(105.1103, 7816.35) FindByMolecularFeature C5 H13 N O 31 3-Dehydrocarnitine 3-Dehydrocarnitine [ C7 H14 N O3, overall=97.81, db=97.81, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine + 159.0898 1.9115804 97.81 C02636 (182.0801, 4356.94)(183.0837, 815.32)(341.1708, 646.69)(160.0971, 65082.7)(161.1005, 5795.13)(162.1064, 1257.34) FindByMolecularFeature C7 H14 N O3 31 4-Amino-2-methyl-5-phosphomethylpyrimidine 4-Amino-2-methyl-5-phosphomethylpyrimidine [ C6 H10 N3 O4 P, overall=53.79, db=53.79, CAS ID=945-94-8, KEGG ID=C04556, METLIN ID=3353 ] 945-94-8 4-Amino-2-methyl-5-phosphomethylpyrimidine + 236.0657 1.8916126 53.79 C04556 (237.0729, 30870.43)(238.0759, 3971.27)(239.071, 3014.3) FindByMolecularFeature C6 H10 N3 O4 P 31 697.2474@1.0147418 697.2474@1.0147418 + 697.2474 1.0147418 (698.2561, 4458.27)(699.256, 2914.23)(700.2363, 17057.99)(701.2361, 11358.01) FindByMolecularFeature 31 Arabinosylhypoxanthine Arabinosylhypoxanthine [ C10 H12 N4 O5, overall=98.39, db=98.39, CAS ID=7013-16-3, METLIN ID=3022, HMP ID=HMDB03040 ] 7013-16-3 Arabinosylhypoxanthine + 268.0813 3.0100007 98.39 (291.0701, 12254.69)(292.0736, 1628.77)(559.1508, 1941.56)(269.0885, 34641.0)(270.0914, 4371.99)(271.0947, 958.57)(537.1685, 5554.34)(538.1731, 1234.89) FindByMolecularFeature C10 H12 N4 O5 31 HMDB03040 C12 H24 O S [ C12 H24 O S, overall=45.15, db=0.00, mfg=90.29 ] C12 H24 O S + 216.1558 1.2715807 45.15 (217.163, 14252.15)(218.1665, 2371.8)(219.1616, 1308.27) FindByMolecularFeature C12 H24 O S 31 C12 H26 O3 [ C12 H26 O3, overall=42.40, db=0.00, mfg=84.79 ] C12 H26 O3 + 218.1885 1.090774 42.4 (241.1802, 1383.56)(242.1773, 656.97)(219.1957, 17161.12)(220.2002, 2314.67)(236.2223, 13657.77)(237.2243, 2494.98) FindByMolecularFeature C12 H26 O3 31 C20 H41 N O4 [ C20 H41 N O4, overall=49.59, db=0.00, mfg=99.18 ] C20 H41 N O4 + 359.3039 1.1478386 49.59 (382.2974, 1524.92)(360.3111, 59720.99)(361.3143, 12879.19)(362.3178, 2439.09) FindByMolecularFeature C20 H41 N O4 31 C28 H38 O10 [ C28 H38 O10, overall=46.39, db=0.00, mfg=92.78 ] C28 H38 O10 + 534.2474 1.1561935 46.39 (535.2545, 8609.37)(536.2578, 2807.72)(537.2615, 1034.1) FindByMolecularFeature C28 H38 O10 31 C30 H65 N14 O2 [ C30 H65 N14 O2, overall=46.53, db=0.00, mfg=93.06 ] C30 H65 N14 O2 + 653.5405 1.1192257 46.53 (654.5475, 10111.46)(655.5512, 3796.44)(656.5564, 1053.53) FindByMolecularFeature C30 H65 N14 O2 31 C4 N O4 S [ C4 N O4 S, overall=35.68, db=0.00, mfg=71.36 ] C4 N O4 S + 157.9568 5.693129 35.68 (158.9641, 67196.31)(159.9675, 2319.56)(160.9685, 644.88) FindByMolecularFeature C4 N O4 S 31 C40 H36 Cl N5 O S2 [ C40 H36 Cl N5 O S2, overall=45.79, db=0.00, mfg=91.58 ] C40 H36 Cl N5 O S2 + 701.2066 1.0253223 45.79 (702.2135, 10570.44)(703.2141, 6086.78)(704.2125, 5876.19)(705.212, 2204.12)(706.209, 1265.49) FindByMolecularFeature C40 H36 Cl N5 O S2 31 C42 H80 N3 O3 S [ C42 H80 N3 O3 S, overall=44.24, db=0.00, mfg=88.47 ] C42 H80 N3 O3 S + 706.5924 1.1071935 44.24 (707.5993, 3859.52)(708.6016, 1702.82)(709.6097, 666.1) FindByMolecularFeature C42 H80 N3 O3 S 31 Chloromebuform Chloromebuform [ C13 H19 Cl N2, overall=61.11, db=61.11, CAS ID=37407-77-5, KEGG ID=C19037, METLIN ID=72788 ] 37407-77-5 Chloromebuform + 238.1227 1.1336775 61.11 C19037 (261.1119, 1939.24)(262.1224, 597.5)(239.13, 12413.45)(240.1338, 1707.65)(241.1392, 783.03)(256.1535, 1151.46) FindByMolecularFeature C13 H19 Cl N2 31 Conhydrine Conhydrine [ C8 H17 N O, overall=98.73, db=98.73, CAS ID=495-20-5, KEGG ID=C19983, METLIN ID=73470 ] 495-20-5 Conhydrine + 160.1576 9.170292 98.73 C19983 (161.1648, 57795.64)(162.1683, 6354.49)(163.1704, 541.22) FindByMolecularFeature C8 H17 N O 31 cyclohexylammonium cyclohexylammonium [ C6 H13 N, overall=87.77, db=87.77, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ] 108-91-8 cyclohexylammonium + 99.1047 5.1648383 87.77 C00571 (100.112, 44814.23)(101.1148, 3360.83) FindByMolecularFeature C6 H13 N 31 Dihydrojasmonic Acid, Methyl Ester Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, overall=64.19, db=64.19, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 Dihydrojasmonic Acid, Methyl Ester + 226.1574 1.2775807 64.19 (475.3038, 1065.75)(227.1645, 9615.83)(228.1666, 1147.7)(229.1667, 1608.84)(244.1914, 2084.29)(453.3207, 852.3) FindByMolecularFeature C13 H22 O3 31 E-64 E-64 [ C15 H27 N5 O5, overall=78.05, db=78.05, CAS ID=66701-25-5, KEGG ID=C01341, METLIN ID=44981 ] 66701-25-5 E-64 + 357.1996 6.238741 78.05 C01341 (358.2074, 9869.01)(359.2098, 2190.62) FindByMolecularFeature C15 H27 N5 O5 31 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=99.46, db=99.46, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate + 414.2044 1.1149678 99.46 C15440 (437.1934, 11268.36)(438.1973, 3876.59)(439.2024, 998.54)(415.2117, 301650.8)(416.2148, 75862.23)(417.2178, 14612.26)(418.2232, 1573.73)(432.2381, 37796.98)(433.2417, 10323.15)(434.2455, 2341.46) FindByMolecularFeature C24 H30 O6 31 l-2-hydroxy-decanoic acid l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=89.83, db=89.83, METLIN ID=35599 ] l-2-hydroxy-decanoic acid + 188.1416 1.5559678 89.83 (399.2712, 593.06)(189.1489, 13986.26)(190.1526, 1357.67)(191.1494, 682.4) FindByMolecularFeature C10 H20 O3 31 Linoleamide +1.1988064 Linoleamide [ C18 H33 N O, overall=69.42, db=69.42, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ] Linoleamide +1.1988064 + 279.2558 1.1988064 69.42 (280.263, 10060.36)(281.2618, 2287.01) FindByMolecularFeature C18 H33 N O 31 LMFA08010008 Lumula Lumula [ C24 H43 N O4, overall=99.19, db=99.19, METLIN ID=45688 ] Lumula + 409.3192 1.335484 99.19 (841.6205, 629.27)(410.3265, 76445.84)(411.3297, 19147.4)(412.3332, 3434.82)(413.3357, 492.79) FindByMolecularFeature C24 H43 N O4 31 Lys Glu Gln Lys Glu Gln [ C16 H29 N5 O7, overall=41.19, db=41.19, METLIN ID=16199 ] Lys Glu Gln + 403.2022 1.1671289 41.19 (404.21, 3565.22)(405.2168, 753.11)(406.214, 759.03) FindByMolecularFeature C16 H29 N5 O7 31 MG(16:0/0:0/0:0)[rac] MG(16:0/0:0/0:0)[rac] [ C19 H38 O4, overall=41.83, db=41.83, Lipid ID=LMGL01010001, METLIN ID=75555 ] MG(16:0/0:0/0:0)[rac] + 330.2761 1.1182904 41.83 (353.2645, 1681.61)(331.2829, 6567.78)(348.3111, 3810.07)(349.3139, 1607.38) FindByMolecularFeature C19 H38 O4 31 LMGL01010001 N-methylundec-10-enamide N-methylundec-10-enamide [ C12 H23 N O, overall=98.09, db=98.09, METLIN ID=65467 ] N-methylundec-10-enamide + 197.1783 1.2440321 98.09 (198.1856, 56141.66)(199.1884, 7715.15)(200.1933, 1422.16) FindByMolecularFeature C12 H23 N O 31 Oleamide Oleamide [ C18 H35 N O, overall=86.10, db=86.10, CAS ID=301-02-0, KEGG ID=C19670, METLIN ID=4115 ] 301-02-0 Oleamide + 281.2721 1.1569031 86.1 C19670 (282.2794, 49255.85)(283.2825, 10236.2)(563.5516, 2614.72) FindByMolecularFeature C18 H35 N O 31 para-Benzoquinone dioxime para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=99.05, db=99.05, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime + 138.0432 2.6936452 99.05 C19345 (139.0505, 302077.2)(140.0537, 22040.74)(141.0568, 1888.3) FindByMolecularFeature C6 H6 N2 O2 31 Perflubron Perflubron [ C8 Br F17, overall=57.76, db=57.76, CAS ID=, METLIN ID=43303 ] Perflubron + 497.8935 5.693806 57.76 (498.9007, 18288.91)(499.9046, 1449.88)(500.9042, 848.69) FindByMolecularFeature C8 Br F17 31 PG(12:0/17:0) PG(12:0/17:0) [ C35 H69 O10 P, overall=86.93, db=86.93, Lipid ID=LMGP04010050, METLIN ID=78875 ] PG(12:0/17:0) + 680.4651 1.0235486 86.93 (681.4746, 4283.84)(682.4727, 2991.92)(698.499, 56947.05)(699.5021, 26946.18)(700.5065, 6970.3)(701.5104, 1367.56) FindByMolecularFeature C35 H69 O10 P 31 LMGP04010050 Poloxalene Poloxalene [ C7 H16 O4, overall=22.39, db=22.39, CAS ID=, METLIN ID=43312 ] Poloxalene + 164.105 1.4360646 22.39 (165.1124, 4767.56)(166.1098, 956.53)(167.1026, 1085.94)(182.1386, 3351.59)(183.1397, 731.51) FindByMolecularFeature C7 H16 O4 31 Stearamide Stearamide [ C18 H37 N O, overall=75.27, db=75.27, Lipid ID=LMFA08010003, CAS ID=124-26-5, KEGG ID=C13846, METLIN ID=34494 ] 124-26-5 Stearamide + 283.2879 1.1284193 75.27 C13846 (284.2955, 10603.07)(285.2978, 2874.13) FindByMolecularFeature C18 H37 N O 31 LMFA08010003 Zopiclone Zopiclone [ C17 H17 Cl N6 O3, overall=68.51, db=68.51, CAS ID=43200-80-2, KEGG ID=C12808, METLIN ID=3076 ] 43200-80-2 Zopiclone + 388.1044 1.0563226 68.51 C12808 (389.112, 34182.38)(390.1125, 11453.69)(391.1107, 7486.37)(392.1107, 1732.01)(406.1377, 1300.88) FindByMolecularFeature C17 H17 Cl N6 O3 31 (±)8-gingerol (±)8-gingerol [ C19 H30 O4, overall=91.69, db=91.69, CAS ID=77398-92-6, METLIN ID=84966 ] 77398-92-6 (±)8-gingerol + 322.2148 1.1179334 91.69 (345.2054, 1949.78)(323.2216, 12770.6)(324.2236, 2870.16)(325.231, 1381.1)(340.2484, 25010.51)(341.2526, 5654.63)(342.2594, 1480.35) FindByMolecularFeature C19 H30 O4 30 10-keto stearic acid 10-keto stearic acid [ C18 H34 O3, overall=47.41, db=47.41, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid + 298.2507 1.0899667 47.41 (321.2403, 2449.95)(299.2582, 4974.72)(300.2584, 1145.86)(301.2518, 848.62)(316.2847, 2923.15) FindByMolecularFeature C18 H34 O3 30 LMFA01060066 1-Octadecanamine 1-Octadecanamine [ C18 H39 N, overall=85.63, db=85.63, CAS ID=124-30-1, METLIN ID=24042 ] 124-30-1 1-Octadecanamine + 269.3084 4.0044675 85.63 (270.316, 6954.19)(271.3193, 1299.52) FindByMolecularFeature C18 H39 N 30 3-(6'-Methylthio)hexylmalic acid 3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=89.59, db=89.59, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ] 3-(6'-Methylthio)hexylmalic acid + 264.1046 7.535066 89.59 C17227 (265.1119, 68238.64)(266.115, 10669.96)(267.1104, 3519.86) FindByMolecularFeature C11 H20 O5 S 30 4'-Hydroxytrimethoprim 4'-Hydroxytrimethoprim [ C13 H16 N4 O3, overall=78.60, db=78.60, CAS ID=21253-58-7, METLIN ID=2962 ] 21253-58-7 4'-Hydroxytrimethoprim + 276.1219 1.0938333 78.6 (299.1103, 1794.39)(277.1299, 32019.87)(278.1352, 4524.43)(294.1549, 8726.66)(295.1555, 3594.29)(296.1635, 1614.87) FindByMolecularFeature C13 H16 N4 O3 30 allopurinol +3.0236669 allopurinol [ C5 H4 N4 O, overall=96.57, db=96.57, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol +3.0236669 + 136.0386 3.0236669 96.57 C06816 (137.0459, 231936.92)(138.0498, 12948.71)(139.0511, 1586.72) FindByMolecularFeature C5 H4 N4 O 30 C10 H16 N4 O [ C10 H16 N4 O, overall=32.40, db=0.00, mfg=64.81 ] C10 H16 N4 O + 208.1321 1.5560334 32.4 (209.1388, 10282.82)(210.1474, 2367.0)(211.1389, 702.49)(226.1664, 5707.62)(227.1725, 1955.36)(228.1605, 884.81) FindByMolecularFeature C10 H16 N4 O 30 C15 H24 O6 [ C15 H24 O6, overall=48.75, db=0.00, mfg=97.50 ] C15 H24 O6 + 300.1575 1.0757668 48.75 (301.1646, 7194.18)(302.1667, 1509.18)(303.1675, 1065.31)(318.1915, 40361.29)(319.1945, 7054.93)(320.2021, 1281.74) FindByMolecularFeature C15 H24 O6 30 C17 H29 N O [ C17 H29 N O, overall=42.41, db=0.00, mfg=84.83 ] C17 H29 N O + 263.2251 4.035434 42.41 (264.2322, 8869.47)(265.2353, 1926.09) FindByMolecularFeature C17 H29 N O 30 C21 H45 N [ C21 H45 N, overall=39.05, db=0.00, mfg=78.10 ] C21 H45 N + 311.355 4.0548997 39.05 (312.3625, 5984.84)(313.3656, 1436.91)(314.3653, 705.83) FindByMolecularFeature C21 H45 N 30 L-Alanine, N-propyl- +6.9719 L-Alanine, N-propyl- [ C6 H13 N O2, overall=87.76, db=87.76, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +6.9719 + 131.0945 6.9719 87.76 (154.0844, 5318.68)(155.0823, 1107.11)(132.1018, 1234622.5)(133.1052, 85827.14)(263.1969, 1787.03) FindByMolecularFeature C6 H13 N O2 30 Methyl acetyl ricinoleate Methyl acetyl ricinoleate [ C21 H38 O4, overall=25.09, db=25.09, CAS ID=140-03-4, KEGG ID=C12280, METLIN ID=69409 ] 140-03-4 Methyl acetyl ricinoleate + 354.2772 1.1292 25.09 C12280 (355.2844, 22928.23)(356.2876, 10878.44)(357.2783, 22459.86)(372.3101, 971.09) FindByMolecularFeature C21 H38 O4 30 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=68.01, db=68.01, 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 + 526.2261 1.2401998 68.01 (527.2331, 10269.7)(528.2355, 4075.1)(529.2393, 1619.65) FindByMolecularFeature C27 H34 F6 O2 30 LMST03020079 Phosphodimethylethanolamine Phosphodimethylethanolamine [ C4 H12 N O4 P, overall=92.53, db=92.53, CAS ID=, KEGG ID=C13482, METLIN ID=63348 ] Phosphodimethylethanolamine + 169.0491 2.156533 92.53 C13482 (170.0562, 21418.27)(171.0607, 1778.09)(187.0831, 234023.34)(188.0862, 16853.9)(189.0884, 2719.11) FindByMolecularFeature C4 H12 N O4 P 30 Picolinic acid Picolinic acid [ C6 H5 N O2, overall=99.69, db=99.69, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ] 98-98-6 Picolinic acid + 123.032 4.072867 99.69 C10164 (146.0207, 720.91)(124.0392, 226805.23)(125.0426, 16909.91)(126.0431, 1811.9) FindByMolecularFeature C6 H5 N O2 30 trans-2-Phenylcyclopropanecarboxylic acid trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=86.04, db=86.04, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ] 939-90-2 trans-2-Phenylcyclopropanecarboxylic acid + 162.0685 1.1248668 86.04 C15419 (163.0757, 20490.55)(164.079, 2608.19) FindByMolecularFeature C10 H10 O2 30 Xestoaminol C Xestoaminol C [ C14 H31 N O, overall=99.30, db=99.30, Lipid ID=LMSP01080033, METLIN ID=53933 ] Xestoaminol C + 229.2407 4.176 99.3 (252.2317, 782.41)(230.2479, 15349.37)(231.2511, 2883.22)(459.4881, 36328.39)(460.4914, 11778.14)(461.4942, 2149.61) FindByMolecularFeature C14 H31 N O 30 LMSP01080033 1107.9247@1.1070689 1107.9247@1.1070689 + 1107.9247 1.1070689 (1108.931, 5716.29)(1109.9349, 3480.69)(1110.9373, 1278.5) FindByMolecularFeature 29 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.2442415 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.05, db=98.05, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.2442415 + 372.2666 1.2442415 98.05 (373.2737, 68682.79)(374.2772, 20407.09)(375.2803, 3532.0) FindByMolecularFeature C24 H36 O3 29 Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside) Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside) [ C37 H38 O16, overall=39.01, db=39.01, Lipid ID=LMPK12110404, METLIN ID=48835 ] Apigenin 7-rhamnosyl-(1-6)-(4''-E-p-methoxycinnamoylglucoside) + 760.2042 1.0184138 39.01 (761.2068, 23050.21)(762.2017, 18794.36)(763.2011, 9470.67) FindByMolecularFeature C37 H38 O16 29 LMPK12110404 Benzoylagmatine Benzoylagmatine [ C12 H18 N4 O, overall=55.28, db=55.28, KEGG ID=C02253, METLIN ID=65739 ] Benzoylagmatine + 234.1475 1.1913104 55.28 C02253 (257.1353, 1238.28)(235.1555, 6437.6)(236.1608, 1853.05)(237.1497, 1085.21)(252.1813, 2538.29)(253.1808, 945.91)(254.1766, 1106.87) FindByMolecularFeature C12 H18 N4 O 29 C11 H21 N O2 [ C11 H21 N O2, overall=42.83, db=0.00, mfg=85.66 ] C11 H21 N O2 + 199.1582 1.2657931 42.83 (222.1495, 906.13)(200.1649, 39493.57)(201.1683, 5656.32) FindByMolecularFeature C11 H21 N O2 29 C13 H20 N4 [ C13 H20 N4, overall=41.98, db=0.00, mfg=83.97 ] C13 H20 N4 + 232.1695 1.1795171 41.98 (255.1601, 3868.48)(233.1754, 5784.13)(234.1791, 1017.65)(250.2054, 2109.17)(465.3514, 706.42) FindByMolecularFeature C13 H20 N4 29 C21 H2 O26 S [ C21 H2 O26 S, overall=39.82, db=0.00, mfg=79.65 ] C21 H2 O26 S + 701.8559 5.6951723 39.82 (702.8631, 12129.5)(703.8662, 1633.99)(704.8655, 542.48) FindByMolecularFeature C21 H2 O26 S 29 C21 N O21 S [ C21 N O21 S, overall=36.77, db=0.00, mfg=73.54 ] C21 N O21 S + 633.8682 5.696621 36.77 (634.8758, 12650.87)(635.8787, 1081.74)(636.8807, 774.03) FindByMolecularFeature C21 N O21 S 29 C22 H23 N14 O9 [ C22 H23 N14 O9, overall=38.49, db=0.00, mfg=76.98 ] C22 H23 N14 O9 + 627.1779 1.1637586 38.49 (1277.3525, 1085.31)(1278.3505, 1231.28)(1279.3499, 981.73)(628.185, 5972.48)(629.1885, 1512.34) FindByMolecularFeature C22 H23 N14 O9 29 C24 H2 O28 S [ C24 H2 O28 S, overall=35.38, db=0.00, mfg=70.75 ] C24 H2 O28 S + 769.8437 5.6941376 35.38 (770.851, 11435.68)(771.853, 1656.79)(772.8473, 567.51) FindByMolecularFeature C24 H2 O28 S 29 C54 H52 Cl N2 O2 S4 [ C54 H52 Cl N2 O2 S4, overall=46.70, db=0.00, mfg=93.39 ] C54 H52 Cl N2 O2 S4 + 923.2619 1.0117929 46.7 (924.2692, 35795.47)(925.2705, 29427.57)(926.2688, 28540.87)(927.2686, 15630.45)(928.2671, 8762.5)(929.2657, 3777.56)(930.2614, 1795.08) FindByMolecularFeature C54 H52 Cl N2 O2 S4 29 C59 H42 Cl S2 [ C59 H42 Cl S2, overall=44.16, db=0.00, mfg=88.31 ] C59 H42 Cl S2 + 849.2442 1.0155174 44.16 (850.2531, 3465.05)(851.253, 2681.69)(852.25, 2704.21)(853.2471, 1361.23)(854.2412, 685.2) FindByMolecularFeature C59 H42 Cl S2 29 C7 H2 O11 S [ C7 H2 O11 S, overall=36.05, db=0.00, mfg=72.10 ] C7 H2 O11 S + 293.9316 5.6931386 36.05 (294.939, 22612.02)(295.9424, 1106.72) FindByMolecularFeature C7 H2 O11 S 29 CAY10583 CAY10583 [ C25 H25 N O3, overall=54.89, db=54.89, CAS ID=862891-27-8, METLIN ID=45347 ] 862891-27-8 CAY10583 + 404.2141 1.0492758 54.89 (405.2208, 3324.45)(406.2266, 1275.19)(407.2077, 762.11) FindByMolecularFeature C25 H25 N O3 29 Celiprolol Celiprolol [ C20 H33 N3 O4, overall=61.94, db=61.94, CAS ID=56980-93-9, METLIN ID=1633 ] 56980-93-9 Celiprolol + 401.2257 6.3216195 61.94 (402.233, 10015.66)(403.2363, 2148.62) FindByMolecularFeature C20 H33 N3 O4 29 Deoxymiroestrol Deoxymiroestrol [ C20 H22 O5, overall=81.35, db=81.35, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol + 342.1472 1.0672759 81.35 C18164 (365.1361, 906.18)(343.1544, 7497.7)(344.1582, 1865.98)(360.181, 4237.88)(361.1789, 1206.55) FindByMolecularFeature C20 H22 O5 29 DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] [ C45 H76 O5, overall=89.74, db=89.74, Lipid ID=LMGL02010246, METLIN ID=36788 ] DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] + 713.5984 1.1164138 89.74 (714.6057, 83140.02)(715.6087, 36681.58)(716.6114, 10167.09)(717.6151, 1628.35) FindByMolecularFeature C45 H76 O5 29 LMGL02010246 Glycyl-L-leucine +7.7197585 Glycyl-L-leucine [ C8 H16 N2 O3, overall=97.76, db=97.76, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +7.7197585 + 188.1163 7.7197585 97.76 C02155 (189.1235, 32972.19)(190.1269, 3566.03)(191.1351, 516.81) FindByMolecularFeature C8 H16 N2 O3 29 HMDB00759 n-Pentadecylamine n-Pentadecylamine [ C15 H33 N, overall=85.22, db=85.22, CAS ID=2570-26-5, METLIN ID=34540 ] 2570-26-5 n-Pentadecylamine + 227.2613 4.0770345 85.22 (228.2689, 12142.08)(229.2727, 2277.9) FindByMolecularFeature C15 H33 N 29 RO 40-5966 (Methylmibefradil Metabolite) RO 40-5966 (Methylmibefradil Metabolite) [ C26 H34 F N3 O, overall=77.75, db=77.75, CAS ID=116666-60-5, METLIN ID=1280 ] 116666-60-5 RO 40-5966 (Methylmibefradil Metabolite) + 445.2518 6.4008975 77.75 (446.2591, 7448.18)(447.2628, 1996.03) FindByMolecularFeature C26 H34 F N3 O 29 TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] [ C63 H104 O6, overall=51.17, db=51.17, Lipid ID=LMGL03011726, METLIN ID=38224 ] TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] + 973.8055 5.6913095 51.17 (974.8129, 8366.9)(975.8154, 1474.97)(976.8137, 784.24) FindByMolecularFeature C63 H104 O6 29 LMGL03011726 trans-3-Aminocyclopentane-1-carboxylic acid trans-3-Aminocyclopentane-1-carboxylic acid [ C6 H11 N O2, overall=99.64, db=99.64, CAS ID=57376-72-4, KEGG ID=C13696, METLIN ID=69643 ] 57376-72-4 trans-3-Aminocyclopentane-1-carboxylic acid + 129.0788 6.523 99.64 C13696 (152.0683, 22672.13)(153.0707, 1194.34)(154.058, 766.86)(281.1474, 981.22)(130.0862, 588175.9)(131.0893, 42281.35)(132.1, 3673.52)(259.1657, 2321.08)(260.1708, 997.42) FindByMolecularFeature C6 H11 N O2 29 (+)-3-hydroxy pelargonic acid (+)-3-hydroxy pelargonic acid [ C9 H18 O3, overall=98.86, db=98.86, Lipid ID=LMFA01050025, METLIN ID=35407 ] (+)-3-hydroxy pelargonic acid + 191.152 4.656892 98.86 (192.1595, 24869.17)(193.1629, 2549.44)(194.1609, 536.55) FindByMolecularFeature C9 H18 O3 28 LMFA01050025 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene [ C13 H16 O3, overall=72.58, db=72.58, KEGG ID=C12263, METLIN ID=69405 ] 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene + 220.1123 1.5719999 72.58 C12263 (243.0993, 4230.84)(244.1013, 506.27)(221.1196, 84198.38)(222.123, 7801.54)(223.1258, 1817.75)(238.1467, 4239.18)(239.148, 1658.33) FindByMolecularFeature C13 H16 O3 28 11Z-tetradecenoyl-CoA 11Z-tetradecenoyl-CoA [ C35 H60 N7 O17 P3 S, overall=62.20, db=62.20, KEGG ID=C06737, METLIN ID=36658 ] 11Z-tetradecenoyl-CoA + 997.2807 1.0091785 62.2 C06737 (998.288, 48214.71)(999.2888, 44505.16)(1000.2873, 42003.26)(1001.2868, 26399.84)(1002.2845, 15496.36)(1003.2834, 7643.0)(1004.2783, 3206.52) FindByMolecularFeature C35 H60 N7 O17 P3 S 28 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid [ C18 H28 O5, overall=60.04, db=60.04, Lipid ID=LMFA01060126, METLIN ID=74764 ] 12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid + 341.2202 4.0399995 60.04 (342.2275, 5267.52)(343.2297, 1809.93)(344.229, 1781.47) FindByMolecularFeature C18 H28 O5 28 LMFA01060126 2,3,5-Trimethacarb 2,3,5-Trimethacarb [ C11 H15 N O2, overall=97.87, db=97.87, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb + 193.1106 6.943393 97.87 C18957 (194.1178, 109752.7)(195.1213, 15034.06)(196.1291, 1882.51) FindByMolecularFeature C11 H15 N O2 28 3-hydroxy-dodecanedioic acid 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=86.32, db=86.32, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid + 246.1473 1.1298572 86.32 (269.1395, 1187.61)(247.1546, 13041.23)(248.1584, 2589.99)(249.158, 796.32)(264.181, 10355.52)(265.1836, 1793.47)(266.1776, 1355.7) FindByMolecularFeature C12 H22 O5 28 HMDB00413 LMFA01170089 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=99.64, db=99.64, 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 + 140.0586 6.270179 99.64 C13693 (163.048, 6341.26)(164.0508, 741.59)(141.0658, 1173630.0)(142.0691, 85409.31)(143.0705, 7941.95)(144.07, 715.37)(158.0923, 1223.45) FindByMolecularFeature C6 H8 N2 O2 28 5Z,9Z-Tridecadienyl acetate 5Z,9Z-Tridecadienyl acetate [ C15 H26 O2, overall=70.27, db=70.27, Lipid ID=LMFA05000326, METLIN ID=46277 ] 5Z,9Z-Tridecadienyl acetate + 238.1935 1.1406786 70.27 (261.1849, 864.51)(239.2004, 5957.3)(240.201, 1333.36)(256.2281, 4789.23)(257.2222, 2004.38) FindByMolecularFeature C15 H26 O2 28 LMFA05000326 beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol [ C69 H115 N O17 P2, overall=47.70, db=47.70, KEGG ID=C04830, METLIN ID=66264 ] beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol + 1313.742 5.6948934 47.7 C04830 (1314.748, 4051.01)(1315.7534, 1339.61) FindByMolecularFeature C69 H115 N O17 P2 28 C13 H14 N2 S [ C13 H14 N2 S, overall=39.47, db=0.00, mfg=78.94 ] C13 H14 N2 S + 230.0867 1.499893 39.47 (253.0754, 1052.64)(231.0935, 6171.31)(232.0967, 1271.85)(233.0939, 718.87) FindByMolecularFeature C13 H14 N2 S 28 C17 H37 N [ C17 H37 N, overall=40.56, db=0.00, mfg=81.13 ] C17 H37 N + 255.2929 3.7878568 40.56 (256.3001, 14010.0)(257.3034, 3392.13) FindByMolecularFeature C17 H37 N 28 C18 H38 O4 [ C18 H38 O4, overall=45.86, db=0.00, mfg=91.73 ] C18 H38 O4 + 318.2773 1.1605715 45.86 (319.2844, 13434.09)(320.2875, 3241.07)(321.2887, 1003.76)(336.3124, 40172.19)(337.3158, 9140.95) FindByMolecularFeature C18 H38 O4 28 C29 H57 N O6 [ C29 H57 N O6, overall=46.68, db=0.00, mfg=93.36 ] C29 H57 N O6 + 515.4186 1.0240715 46.68 (516.4251, 7814.92)(517.4296, 2610.73)(518.4314, 885.59) FindByMolecularFeature C29 H57 N O6 28 C29 H59 N8 O11 [ C29 H59 N8 O11, overall=49.92, db=0.00, mfg=99.83 ] C29 H59 N8 O11 + 695.4298 5.383072 49.92 (696.4375, 31702.11)(697.4408, 11141.26)(698.4433, 2717.55)(699.4451, 525.19) FindByMolecularFeature C29 H59 N8 O11 28 C31 H36 N15 O4 S3 [ C31 H36 N15 O4 S3, overall=40.98, db=0.00, mfg=81.96 ] C31 H36 N15 O4 S3 + 778.2239 1.0210714 40.98 (779.2317, 32460.69)(780.2291, 15516.06)(781.2281, 6373.67)(782.2178, 2418.01) FindByMolecularFeature C31 H36 N15 O4 S3 28 C49 H76 N4 O4 [ C49 H76 N4 O4, overall=49.62, db=0.00, mfg=99.24 ] C49 H76 N4 O4 + 784.585 1.3352144 49.62 (807.5745, 45319.13)(808.5779, 24317.47)(809.5811, 7873.71)(810.5896, 2583.15)(785.5933, 765212.0)(786.5973, 408839.8)(787.5998, 118453.16)(788.6025, 24814.87)(789.6049, 3991.09)(790.6075, 371.28) FindByMolecularFeature C49 H76 N4 O4 28 C58 H34 N4 S [ C58 H34 N4 S, overall=37.38, db=0.00, mfg=74.75 ] C58 H34 N4 S + 818.252 1.0357141 37.38 (819.2596, 4753.85)(820.2595, 3127.13)(821.2521, 1561.19) FindByMolecularFeature C58 H34 N4 S 28 Epothilone C Epothilone C [ C26 H39 N O5 S, overall=63.93, db=63.93, KEGG ID=C15694, METLIN ID=71028 ] Epothilone C + 499.236 1.1089998 63.93 C15694 (500.2441, 3708.59)(501.2465, 2109.95)(502.2522, 919.65) FindByMolecularFeature C26 H39 N O5 S 28 Immepip Immepip [ C9 H15 N3, overall=72.69, db=72.69, CAS ID=151070-83-6, KEGG ID=C17932, METLIN ID=71954 ] 151070-83-6 Immepip + 182.1533 9.620321 72.69 C17932 (183.1606, 18155.14)(184.1597, 2902.5) FindByMolecularFeature C9 H15 N3 28 Istamycin C1 Istamycin C1 [ C19 H37 N5 O6, overall=93.63, db=93.63, KEGG ID=C17996, METLIN ID=71992 ] Istamycin C1 + 431.2728 3.9698577 93.63 C17996 (432.2805, 233511.19)(433.2838, 44654.98)(434.2858, 9411.46)(435.2888, 1266.57) FindByMolecularFeature C19 H37 N5 O6 28 N-Hydroxy-L-phenylalanine +7.1315002 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=99.34, db=99.34, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +7.1315002 + 181.0741 7.1315002 99.34 C19712 (182.0811, 43378.43)(183.0842, 4251.39)(184.0901, 727.17)(363.1504, 904.64) FindByMolecularFeature C9 H11 N O3 28 Piperidine Piperidine [ C5 H11 N, overall=85.36, db=85.36, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine + 85.0891 5.67575 85.36 C01746 (86.0964, 41545.49)(87.1, 3429.17) FindByMolecularFeature C5 H11 N 28 (4E,8E,10E-d18:3)sphingosine (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=85.53, db=85.53, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine + 295.2512 1.2138519 85.53 (318.2365, 995.67)(296.2584, 32231.67)(297.2612, 6779.2) FindByMolecularFeature C18 H33 N O2 27 LMSP01080013 1,2-Epoxypropane 1,2-Epoxypropane [ C3 H6 O, overall=47.60, db=47.60, CAS ID=75-56-9, KEGG ID=C15508, METLIN ID=70953 ] 75-56-9 1,2-Epoxypropane + 58.0419 1.3874815 47.6 C15508 (59.0491, 3657.94)(117.0908, 3633.7)(118.0868, 803.74) FindByMolecularFeature C3 H6 O 27 1109.7804@5.6969256 1109.7804@5.6969256 + 1109.7804 5.6969256 (1110.7865, 6959.76)(1111.79, 1246.95) FindByMolecularFeature 27 1177.7673@5.6957407 1177.7673@5.6957407 + 1177.7673 5.6957407 (1178.7743, 5536.95)(1179.7782, 931.43) FindByMolecularFeature 27 1245.7544@5.6949635 1245.7544@5.6949635 + 1245.7544 5.6949635 (1246.7603, 5375.25)(1247.7646, 1162.63) FindByMolecularFeature 27 2-Amino-2-methyl-1-propanol 2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=86.85, db=86.85, CAS ID=124-68-5, METLIN ID=4136 ] 124-68-5 2-Amino-2-methyl-1-propanol + 89.0842 1.6637037 86.85 (90.0916, 49168.03)(91.0948, 2972.96) FindByMolecularFeature C4 H11 N O 27 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.2441483 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=98.96, db=98.96, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.2441483 + 354.256 1.2441483 98.96 (355.2632, 51385.38)(356.2666, 13660.94)(357.2692, 2891.42) FindByMolecularFeature C24 H34 O2 27 LMST04010327 771.2661@1.0147778 771.2661@1.0147778 + 771.2661 1.0147778 (772.274, 2325.06)(773.2742, 1715.77)(774.2563, 6716.61)(775.2553, 5382.36) FindByMolecularFeature 27 7-Oxoheptanoic acid 7-Oxoheptanoic acid [ C7 H12 O3, overall=99.17, db=99.17, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid + 161.1052 7.7236304 99.17 C16590 (162.1124, 91320.45)(163.116, 7615.2)(164.1213, 1373.77) FindByMolecularFeature C7 H12 O3 27 Betaine Betaine [ C5 H12 N O2, overall=99.88, db=99.88, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine + 100.0523 6.396444 99.88 C00719 (101.0597, 215488.2)(102.0631, 10487.47)(103.0644, 1432.91)(118.0863, 523983.94)(119.0894, 33883.0)(120.0918, 3720.95)(218.1403, 2412.77)(219.149, 563.42) FindByMolecularFeature C5 H12 N O2 27 HMDB00043 C12 H26 O7 [ C12 H26 O7, overall=49.67, db=0.00, mfg=99.35 ] C12 H26 O7 + 282.168 2.740407 49.67 (283.1755, 12722.5)(284.1783, 2358.58)(300.2021, 47821.78)(301.2053, 6828.2)(302.2071, 1169.16) FindByMolecularFeature C12 H26 O7 27 C13 H27 N8 O3 [ C13 H27 N8 O3, overall=47.37, db=0.00, mfg=94.75 ] C13 H27 N8 O3 + 343.2208 3.2488515 47.37 (344.228, 21143.35)(345.2313, 3868.26)(346.2331, 1199.07) FindByMolecularFeature C13 H27 N8 O3 27 C15 H32 O3 [ C15 H32 O3, overall=30.13, db=0.00, mfg=60.27 ] C15 H32 O3 + 260.235 1.1328889 30.13 (283.2238, 804.68)(261.2426, 3391.03)(262.2444, 1084.39)(278.2693, 1823.84)(279.2717, 635.96)(280.2603, 673.32) FindByMolecularFeature C15 H32 O3 27 C19 H42 Cl N6 O2 [ C19 H42 Cl N6 O2, overall=31.00, db=0.00, mfg=61.99 ] C19 H42 Cl N6 O2 + 421.3043 1.1151482 31 (422.3118, 5205.54)(423.3121, 1800.12)(424.3232, 1418.52) FindByMolecularFeature C19 H42 Cl N6 O2 27 C40 H83 N [ C40 H83 N, overall=45.77, db=0.00, mfg=91.55 ] C40 H83 N + 577.6519 3.6382961 45.77 (578.6596, 5198.57)(579.6624, 2767.43)(580.6644, 678.02) FindByMolecularFeature C40 H83 N 27 Cassaidine Cassaidine [ C24 H41 N O4, overall=62.99, db=62.99, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine + 407.3012 1.1402963 62.99 C08669 (408.3082, 13563.2)(409.3089, 3134.32)(410.3107, 1079.96) FindByMolecularFeature C24 H41 N O4 27 Di(2-ethylhexyl) adipate Di(2-ethylhexyl) adipate [ C22 H42 O4, overall=74.73, db=74.73, CAS ID=103-23-1, KEGG ID=C14240, METLIN ID=69902 ] 103-23-1 Di(2-ethylhexyl) adipate + 370.3082 1.0342221 74.73 C14240 (371.3151, 6612.69)(372.3192, 2080.12)(388.3416, 1414.19) FindByMolecularFeature C22 H42 O4 27 Ectocarpen Ectocarpen [ C11 H16, overall=87.87, db=87.87, CAS ID=33156-93-3, KEGG ID=C16993, METLIN ID=71487 ] 33156-93-3 Ectocarpen + 148.1252 1.146963 87.87 C16993 (149.1325, 41533.96)(150.136, 4889.18) FindByMolecularFeature C11 H16 27 Hexylamine Hexylamine [ C6 H15 N, overall=87.68, db=87.68, CAS ID=111-26-2, KEGG ID=C08306, METLIN ID=66899 ] 111-26-2 Hexylamine + 101.1203 4.8894444 87.68 C08306 (124.1113, 898.19)(102.1275, 29942.31)(103.1307, 2195.56) FindByMolecularFeature C6 H15 N 27 N-Nitrosodiethylamine N-Nitrosodiethylamine [ C4 H10 N2 O, overall=87.17, db=87.17, CAS ID=55-18-5, KEGG ID=C14422, METLIN ID=70049 ] 55-18-5 N-Nitrosodiethylamine + 102.0792 6.0555935 87.17 C14422 (227.1482, 2648.51)(103.0866, 36702.29)(104.0886, 2329.81) FindByMolecularFeature C4 H10 N2 O 27 Octanoic acid, 3-amino-, (1)- +10.194593 Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=86.67, db=86.67, Lipid ID=LMFA01100020, METLIN ID=74873 ] Octanoic acid, 3-amino-, (1)- +10.194593 + 176.1527 10.194593 86.67 (177.16, 10684.51)(178.1624, 1123.7) FindByMolecularFeature C8 H17 N O2 27 LMFA01100020 PG(12:0/19:0) PG(12:0/19:0) [ C37 H73 O10 P, overall=71.70, db=71.70, Lipid ID=LMGP04010057, METLIN ID=78882 ] PG(12:0/19:0) + 725.5228 1.0219259 71.7 (726.5308, 4821.0)(727.5345, 2759.14)(728.5348, 1093.89) FindByMolecularFeature C37 H73 O10 P 27 LMGP04010057 THA +1.335815 THA [ C24 H36 O2, overall=99.82, db=99.82, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +1.335815 + 356.2714 1.335815 99.82 (357.2789, 99449.33)(358.2823, 26368.13)(359.2851, 4353.63) FindByMolecularFeature C24 H36 O2 27 LMFA01030822 Trilauroyl-glycerol Trilauroyl-glycerol [ C39 H74 O6, overall=95.16, db=95.16, Lipid ID=LMGL03012618, METLIN ID=75582 ] Trilauroyl-glycerol + 655.5742 1.0214444 95.16 (656.5815, 14862.7)(657.585, 7278.21)(658.5883, 1772.88) FindByMolecularFeature C39 H74 O6 27 LMGL03012618 1041.7928@5.690307 1041.7928@5.690307 + 1041.7928 5.690307 (1042.7998, 5998.45)(1043.8029, 1347.53)(1044.803, 654.38) FindByMolecularFeature 26 18-hydroxy-9R,10S-epoxy-stearic acid 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=92.59, db=92.59, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid + 314.2458 1.151577 92.59 (337.2351, 31572.39)(338.2384, 6095.7)(339.2456, 1906.7)(315.2534, 5100.95)(316.2532, 1048.11)(317.262, 753.05) FindByMolecularFeature C18 H34 O4 26 LMFA02000003 2-oxo-dodecanoic acid 2-oxo-dodecanoic acid [ C12 H22 O3, overall=63.83, db=63.83, METLIN ID=35780 ] 2-oxo-dodecanoic acid + 214.1575 1.1426922 63.83 (237.1486, 972.13)(451.3042, 633.18)(215.1646, 6603.22)(216.1629, 1307.78)(217.1635, 536.3)(232.1913, 8984.43)(233.1916, 2079.25)(446.3498, 839.4) FindByMolecularFeature C12 H22 O3 26 4E,9Z-Tetradecadienal 4E,9Z-Tetradecadienal [ C14 H24 O, overall=99.46, db=99.46, Lipid ID=LMFA06000174, METLIN ID=46464 ] 4E,9Z-Tetradecadienal + 208.1827 1.1400384 99.46 (231.1684, 621.77)(209.19, 76961.07)(210.1936, 12596.62)(211.1982, 1546.55)(226.2144, 1899.72) FindByMolecularFeature C14 H24 O 26 LMFA06000174 4-Oxovalproic acid 4-Oxovalproic acid [ C8 H14 O3, overall=86.50, db=86.50, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid + 175.1208 5.2041163 86.5 C16655 (176.128, 19833.89)(177.1326, 1918.48)(178.1282, 1000.79) FindByMolecularFeature C8 H14 O3 26 979.2696@1.0283461 979.2696@1.0283461 + 979.2696 1.0283461 (980.2768, 8525.61)(981.2783, 7886.74)(982.2756, 9300.49)(983.2743, 5742.4)(984.2702, 3686.77)(985.2667, 1928.81)(986.2619, 910.9) FindByMolecularFeature 26 all-trans-hexaprenyl diphosphate +4.5815387 all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=93.88, db=93.88, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate +4.5815387 + 603.3463 4.5815387 93.88 C01230 (604.3536, 105659.74)(605.3569, 29576.74)(606.3597, 7406.05)(607.3617, 795.78) FindByMolecularFeature C30 H52 O7 P2 26 LMPR03030005 Anandamide (20:2, n-6) +1.1666154 Anandamide (20:2, n-6) [ C22 H41 N O2, overall=84.58, db=84.58, Lipid ID=LMFA08040002, METLIN ID=36738 ] Anandamide (20:2, n-6) +1.1666154 + 351.314 1.1666154 84.58 (374.2998, 1010.24)(352.3211, 22559.62)(353.324, 5476.88) FindByMolecularFeature C22 H41 N O2 26 LMFA08040002 Betaine +6.535154 Betaine [ C5 H12 N O2, overall=99.90, db=99.90, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine +6.535154 + 117.079 6.535154 99.9 C00719 (140.0687, 3958.06)(141.0665, 1112.28)(118.0863, 640687.44)(119.0895, 40706.97)(120.0909, 4387.96) FindByMolecularFeature C5 H12 N O2 26 HMDB00043 Bisacodyl diphenol Bisacodyl diphenol [ C18 H15 N O2, overall=52.93, db=52.93, CAS ID=603-41-8, METLIN ID=1349 ] 603-41-8 Bisacodyl diphenol + 277.1069 2.087231 52.93 (278.1139, 5856.03)(279.1126, 1247.23)(280.105, 823.99)(295.1403, 13932.68)(296.1437, 2489.49) FindByMolecularFeature C18 H15 N O2 26 C14 H34 N3 S2 [ C14 H34 N3 S2, overall=38.72, db=0.00, mfg=77.45 ] C14 H34 N3 S2 + 308.2195 1.3944232 38.72 (309.2261, 11457.52)(310.2296, 2159.13)(311.2218, 2523.92)(326.2531, 4279.9)(327.2572, 1213.1)(328.2549, 659.37) FindByMolecularFeature C14 H34 N3 S2 26 C29 H2 N2 O29 S2 [ C29 H2 N2 O29 S2, overall=37.46, db=0.00, mfg=74.92 ] C29 H2 N2 O29 S2 + 905.8183 5.694807 37.46 (906.8251, 7951.01)(907.8272, 1502.84)(908.8292, 691.51) FindByMolecularFeature C29 H2 N2 O29 S2 26 C33 H34 N8 O3 S3 [ C33 H34 N8 O3 S3, overall=38.06, db=0.00, mfg=76.11 ] C33 H34 N8 O3 S3 + 686.1941 1.0205001 38.06 (687.2002, 23354.51)(688.1956, 10813.54)(689.1937, 4829.29)(690.189, 1523.14) FindByMolecularFeature C33 H34 N8 O3 S3 26 C43 H34 N3 O3 S2 [ C43 H34 N3 O3 S2, overall=40.50, db=0.00, mfg=81.01 ] C43 H34 N3 O3 S2 + 704.2051 1.0262308 40.5 (705.2127, 53049.54)(706.2106, 26894.19)(707.2073, 10258.28)(708.2077, 2393.23) FindByMolecularFeature C43 H34 N3 O3 S2 26 C9 H18 O4 [ C9 H18 O4, overall=23.64, db=0.00, mfg=47.28 ] C9 H18 O4 + 190.121 1.2601539 23.64 (213.1091, 717.22)(191.1284, 9302.6)(192.1363, 1190.92)(193.1232, 4473.28)(208.1567, 10985.5)(398.2752, 637.8) FindByMolecularFeature C9 H18 O4 26 Capsi-amide Capsi-amide [ C17 H35 N O, overall=85.99, db=85.99, CAS ID=64317-66-4, KEGG ID=C17515, METLIN ID=71748 ] 64317-66-4 Capsi-amide + 269.2721 1.082923 85.99 C17515 (270.2796, 18316.01)(271.2829, 3418.3) FindByMolecularFeature C17 H35 N O 26 cis-Zeatin cis-Zeatin [ C10 H13 N5 O, overall=98.70, db=98.70, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin + 219.1122 5.3984222 98.7 C15545 (242.1012, 1154.94)(220.1197, 327459.03)(221.1226, 42258.96)(222.1254, 3442.26) FindByMolecularFeature C10 H13 N5 O 26 decanamide decanamide [ C10 H21 N O, overall=79.48, db=79.48, Lipid ID=LMFA08010005, METLIN ID=46554 ] decanamide + 171.1624 1.2075384 79.48 (194.1539, 821.72)(172.1697, 5949.0)(173.172, 976.03)(343.3314, 2008.85) FindByMolecularFeature C10 H21 N O 26 LMFA08010005 Diethylene glycol Diethylene glycol [ C4 H10 O3, overall=68.86, db=68.86, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol + 106.0632 1.5723462 68.86 C14689 (129.053, 3244.23)(107.0704, 8522.21)(108.0805, 1456.27)(124.0964, 9828.5)(125.0998, 1352.5) FindByMolecularFeature C4 H10 O3 26 Gabapentin +1.3032693 Gabapentin [ C9 H17 N O2, overall=98.48, db=98.48, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin +1.3032693 + 171.1263 1.3032693 98.48 C07018 (194.1177, 3377.84)(365.2382, 581.96)(172.1336, 71393.64)(173.137, 7337.69)(174.1412, 1174.56) FindByMolecularFeature C9 H17 N O2 26 HMDB05015 Gly Val Trp Gly Val Trp [ C18 H24 N4 O4, overall=86.82, db=86.82, METLIN ID=15975 ] Gly Val Trp + 377.2051 1.0930384 86.82 (378.2123, 19634.58)(379.2149, 4407.12)(380.2238, 1384.11) FindByMolecularFeature C18 H24 N4 O4 26 Remikiren +4.86423 Remikiren [ C33 H50 N4 O6 S, overall=88.80, db=88.80, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +4.86423 + 647.3726 4.86423 88.8 C07465 (648.3798, 93448.35)(649.383, 29049.27)(650.3852, 7190.35)(651.3876, 1333.44) FindByMolecularFeature C33 H50 N4 O6 S 26 Spectinomycin adenylate Spectinomycin adenylate [ C24 H36 N7 O13 P, overall=48.03, db=48.03, CAS ID=27544-31-6, KEGG ID=C03580, METLIN ID=2477 ] 27544-31-6 Spectinomycin adenylate + 683.1958 1.0197694 48.03 C03580 (684.2028, 71160.88)(685.2039, 44951.57)(686.1977, 45355.62)(687.1959, 22271.09)(688.1905, 13499.51) FindByMolecularFeature C24 H36 N7 O13 P 26 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=76.11, db=76.11, Lipid ID=LMST01010213, METLIN ID=57654 ] 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol + 455.3611 1.0772797 76.11 (456.368, 8818.94)(457.3706, 3240.94)(458.3688, 1239.83) FindByMolecularFeature C26 H46 O5 25 LMST01010213 2-Pentacosenoic acid, 2,4-dimethyl- 2-Pentacosenoic acid, 2,4-dimethyl- [ C27 H52 O2, overall=85.37, db=85.37, Lipid ID=LMFA01020256, METLIN ID=73692 ] 2-Pentacosenoic acid, 2,4-dimethyl- + 430.377 1.14196 85.37 (431.384, 36252.12)(432.3872, 8894.21)(433.3887, 1583.87) FindByMolecularFeature C27 H52 O2 25 LMFA01020256 4-Heptyloxyphenol +1.1393203 4-Heptyloxyphenol [ C13 H20 O2, overall=83.66, db=83.66, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +1.1393203 + 208.147 1.1393203 83.66 C14236 (209.1541, 22353.63)(210.1571, 4409.28)(226.181, 281478.38)(227.1845, 42259.87)(434.3252, 649.74)(417.3036, 899.61) FindByMolecularFeature C13 H20 O2 25 Bifenazate Bifenazate [ C17 H20 N2 O3, overall=98.96, db=98.96, CAS ID=149877-41-8, KEGG ID=C18589, METLIN ID=72390 ] 149877-41-8 Bifenazate + 300.1477 1.13776 98.96 C18589 (323.1385, 1793.64)(301.155, 119818.46)(302.1584, 23336.85)(303.1628, 3554.05)(318.184, 975.16) FindByMolecularFeature C17 H20 N2 O3 25 C10 H24 N8 O S [ C10 H24 N8 O S, overall=37.77, db=0.00, mfg=75.53 ] C10 H24 N8 O S + 304.1787 1.4271998 37.77 (327.1685, 7843.04)(328.1739, 1868.57)(631.346, 1508.19)(305.1853, 2427.52)(306.1893, 1076.72)(307.1903, 1113.79)(609.3635, 5117.17)(610.3682, 1901.57)(611.3763, 1024.79) FindByMolecularFeature C10 H24 N8 O S 25 C18 H38 O3 [ C18 H38 O3, overall=31.86, db=0.00, mfg=63.72 ] C18 H38 O3 + 302.2815 1.11532 31.86 (325.2724, 1445.52)(303.2892, 2879.37)(304.2866, 1592.5)(320.3158, 4375.75)(321.3168, 1360.98) FindByMolecularFeature C18 H38 O3 25 C26 H58 N23 O2 [ C26 H58 N23 O2, overall=36.35, db=0.00, mfg=72.71 ] C26 H58 N23 O2 + 724.5134 5.1199203 36.35 (725.5218, 3512.84)(726.5235, 1513.15) FindByMolecularFeature C26 H58 N23 O2 25 C8 H4 O3 [ C8 H4 O3, overall=42.90, db=0.00, mfg=85.79 ] C8 H4 O3 + 148.0162 1.05668 42.9 (149.0236, 45323.98)(150.0276, 4454.95) FindByMolecularFeature C8 H4 O3 25 C9 H12 N [ C9 H12 N, overall=35.97, db=0.00, mfg=71.94 ] C9 H12 N + 134.0943 1.40116 35.97 (157.0838, 3910.61)(158.0843, 1265.43)(135.103, 7563.44)(136.1118, 1074.02)(152.128, 3541.67)(153.1296, 817.85)(154.1231, 1529.01) FindByMolecularFeature C9 H12 N 25 Dipropetryn Dipropetryn [ C11 H21 N5 S, overall=75.17, db=75.17, CAS ID=4147-51-7, KEGG ID=C19101, METLIN ID=72843 ] 4147-51-7 Dipropetryn + 255.1496 1.5713598 75.17 C19101 (278.1382, 777.41)(256.1568, 83542.48)(257.1604, 8506.21)(258.1626, 2362.75) FindByMolecularFeature C11 H21 N5 S 25 Fluvoxamine Fluvoxamine [ C15 H21 F3 N2 O2, overall=43.02, db=43.02, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine + 318.1581 1.99712 43.02 C07571 (341.1483, 3016.94)(342.1483, 743.56)(343.1562, 572.42)(659.3048, 14040.26)(660.3081, 5623.93)(661.3175, 2349.3)(662.326, 484.07)(319.1652, 19766.93)(320.1689, 3841.82)(321.1715, 1177.84)(637.3232, 60477.8)(638.3259, 24505.39)(639.3328, 9776.14)(640.3383, 2493.27) FindByMolecularFeature C15 H21 F3 N2 O2 25 Halaminol A Halaminol A [ C14 H29 N O, overall=68.54, db=68.54, Lipid ID=LMSP01080034, METLIN ID=53934 ] Halaminol A + 227.2245 1.1514 68.54 (228.23, 10355.89)(229.2333, 1887.29) FindByMolecularFeature C14 H29 N O 25 LMSP01080034 Isocarbamid Isocarbamid [ C8 H15 N3 O2, overall=96.03, db=96.03, CAS ID=30979-48-7, KEGG ID=C19047, METLIN ID=72796 ] 30979-48-7 Isocarbamid + 185.1167 4.391879 96.03 C19047 (186.1241, 21967.48)(187.1271, 2616.98)(188.1281, 723.28) FindByMolecularFeature C8 H15 N3 O2 25 L-Histidinol L-Histidinol [ C6 H11 N3 O, overall=97.48, db=97.48, CAS ID=, KEGG ID=C00860, METLIN ID=63491 ] L-Histidinol + 141.0902 3.7930388 97.48 C00860 (164.0811, 2667.16)(142.0979, 405759.47)(143.1013, 32107.25)(144.1028, 2151.01)(283.1873, 3000.26)(284.1877, 767.59) FindByMolecularFeature C6 H11 N3 O 25 L-prolyl-L-glycine L-prolyl-L-glycine [ C7 H12 N2 O3, overall=99.32, db=99.32, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine + 172.0848 6.0787206 99.32 (195.0754, 639.26)(173.0923, 321961.66)(174.0955, 25544.6)(175.0981, 3274.94)(190.1215, 1655.45) FindByMolecularFeature C7 H12 N2 O3 25 HMDB11178 Mesobilirubinogen +5.965881 Mesobilirubinogen [ C33 H44 N4 O6, overall=82.01, db=82.01, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +5.965881 + 592.3256 5.965881 82.01 C05790 (615.314, 9311.47)(616.3178, 3544.26)(617.3263, 1449.73)(593.3326, 168199.17)(594.3358, 58764.95)(595.3451, 24529.64)(596.3501, 6534.58)(597.3551, 1180.88) FindByMolecularFeature C33 H44 N4 O6 25 HMDB01898 Triphenylphosphine oxide Triphenylphosphine oxide [ C18 H15 O P, overall=90.20, db=90.20, CAS ID=791-28-6, METLIN ID=64889 ] 791-28-6 Triphenylphosphine oxide + 278.0866 1.2986 90.2 (279.0935, 16500.25)(280.0986, 3105.47)(281.0956, 827.17) FindByMolecularFeature C18 H15 O P 25 Ursodeoxycholic acid 3-sulfate Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=60.05, db=60.05, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate + 489.2784 6.48096 60.05 (490.2852, 5611.67)(491.2896, 1178.55) FindByMolecularFeature C24 H40 O7 S 25 LMST05020033 Victorin C Victorin C [ C31 H45 Cl3 N6 O13, overall=47.44, db=47.44, CAS ID=100822-41-1, KEGG ID=C08443, METLIN ID=66980 ] 100822-41-1 Victorin C + 831.2331 1.01836 47.44 C08443 (832.2404, 42568.59)(833.2414, 34763.56)(834.2388, 32579.25)(835.2383, 17395.9)(836.2344, 8995.92) FindByMolecularFeature C31 H45 Cl3 N6 O13 25 2,4,6-Trimethylacetophenone imine 2,4,6-Trimethylacetophenone imine [ C11 H15 N, overall=67.69, db=67.69, CAS ID=20173-89-1, METLIN ID=517 ] 20173-89-1 2,4,6-Trimethylacetophenone imine + 161.1222 5.1651664 67.69 (162.1296, 10555.72)(163.1312, 1365.75)(164.1295, 719.82) FindByMolecularFeature C11 H15 N 24 3-Methylamino-1,2-propandiol 3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=85.86, db=85.86, CAS ID=40137-22-2, METLIN ID=44718 ] 40137-22-2 3-Methylamino-1,2-propandiol + 105.0789 5.9374175 85.86 (128.0699, 2247.71)(106.0861, 19640.65)(107.0894, 1385.9) FindByMolecularFeature C4 H11 N O2 24 7(Z)-Pentacosene 7(Z)-Pentacosene [ C25 H50, overall=83.79, db=83.79, CAS ID=63623-49-4, METLIN ID=64892 ] 63623-49-4 7(Z)-Pentacosene + 367.4176 3.9925416 83.79 (368.4248, 17810.55)(369.428, 4930.8) FindByMolecularFeature C25 H50 24 Azafenidin Azafenidin [ C15 H13 Cl2 N3 O2, overall=48.98, db=48.98, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ] 68049-83-2 Azafenidin + 354.0625 1.0392083 48.98 C10895 (355.07, 21413.34)(356.0709, 6840.8)(357.0683, 4753.98)(358.066, 1112.3) FindByMolecularFeature C15 H13 Cl2 N3 O2 24 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=96.40, db=96.40, CAS ID=91488-19-6, METLIN ID=1377 ] 91488-19-6 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl + 407.1579 1.3909167 96.4 (408.1652, 24352.77)(409.1697, 5742.41)(410.1729, 1497.53) FindByMolecularFeature C20 H22 O8 24 C11 H28 N4 S [ C11 H28 N4 S, overall=23.15, db=0.00, mfg=46.30 ] C11 H28 N4 S + 248.1995 1.1635417 23.15 (271.1921, 1132.03)(249.2065, 9364.86)(250.2056, 3053.55)(251.2025, 894.88)(266.2371, 2035.05)(267.2319, 924.5) FindByMolecularFeature C11 H28 N4 S 24 C25 H31 N [ C25 H31 N, overall=40.81, db=0.00, mfg=81.62 ] C25 H31 N + 345.2456 3.9895833 40.81 (346.2528, 4994.38)(347.256, 1545.36) FindByMolecularFeature C25 H31 N 24 C31 H26 N12 S2 [ C31 H26 N12 S2, overall=45.10, db=0.00, mfg=90.20 ] C31 H26 N12 S2 + 630.1865 1.0317916 45.1 (631.1937, 44006.11)(632.192, 17892.55)(633.1911, 6535.74)(634.1884, 2018.56) FindByMolecularFeature C31 H26 N12 S2 24 C34 H35 Cl2 N14 O S [ C34 H35 Cl2 N14 O S, overall=23.81, db=0.00, mfg=47.62 ] C34 H35 Cl2 N14 O S + 757.2143 1.0186666 23.81 (758.2216, 46429.36)(759.2226, 33848.07)(760.2079, 69729.7)(761.2069, 48161.65)(762.2024, 37843.07)(775.2554, 7155.91) FindByMolecularFeature C34 H35 Cl2 N14 O S 24 C48 H56 Cl N O4 S5 [ C48 H56 Cl N O4 S5, overall=45.80, db=0.00, mfg=91.59 ] C48 H56 Cl N O4 S5 + 905.251 1.0204166 45.8 (906.2584, 7046.8)(907.2588, 4917.18)(908.257, 5488.04)(909.2575, 3057.75)(910.2537, 2128.87)(911.2514, 606.03)(923.2893, 799.0) FindByMolecularFeature C48 H56 Cl N O4 S5 24 Dibutyl succinate Dibutyl succinate [ C12 H22 O4, overall=48.70, db=48.70, CAS ID=141-03-7, KEGG ID=C19143, METLIN ID=72884 ] 141-03-7 Dibutyl succinate + 230.1531 1.2597083 48.7 C19143 (253.1426, 1037.51)(231.1614, 5762.05)(232.159, 2499.62)(233.1578, 2084.64)(248.1826, 688.89)(461.3226, 1005.44) FindByMolecularFeature C12 H22 O4 24 Fibrin Fibrin [ C5 H11 N3 O2, overall=93.52, db=93.52, CAS ID=9001-31-4, KEGG ID=C00290, METLIN ID=65513 ] 9001-31-4 Fibrin + 145.0852 6.3200417 93.52 C00290 (168.0746, 1084.84)(146.0917, 55345.29)(147.0929, 2962.5)(148.0969, 1365.72) FindByMolecularFeature C5 H11 N3 O2 24 Gln Gln Ile Gln Gln Ile [ C16 H29 N5 O6, overall=74.93, db=74.93, METLIN ID=20614 ] Gln Gln Ile + 387.2092 1.57175 74.93 (410.1997, 979.61)(388.2161, 15219.79)(389.2189, 2555.28)(390.2179, 762.17) FindByMolecularFeature C16 H29 N5 O6 24 Hemigossypol Hemigossypol [ C15 H16 O4, overall=86.70, db=86.70, KEGG ID=C09680, METLIN ID=41202 ] Hemigossypol + 260.105 1.5712916 86.7 C09680 (261.1122, 31431.13)(262.1154, 2949.55)(263.1155, 1073.75) FindByMolecularFeature C15 H16 O4 24 Lauryl hydrogen sulfate Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=89.25, db=89.25, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate + 283.1806 1.5720416 89.25 C11166 (284.1879, 22431.13)(285.191, 3235.1)(286.1974, 1034.21) FindByMolecularFeature C12 H26 O4 S 24 HMDB05004 N?-Acetyl-L-arginine N?-Acetyl-L-arginine [ C8 H16 N4 O3, overall=63.98, db=63.98, CAS ID=155-84-0, METLIN ID=58241, HMP ID=HMDB04620 ] 155-84-0 N?-Acetyl-L-arginine + 216.1223 7.549625 63.98 (217.1298, 13123.91)(218.1384, 2024.78)(219.1375, 1108.05) FindByMolecularFeature C8 H16 N4 O3 24 HMDB04620 Oleoyl Ethyl Amide Oleoyl Ethyl Amide [ C20 H39 N O, overall=82.19, db=82.19, CAS ID=85075-82-7, METLIN ID=44905 ] 85075-82-7 Oleoyl Ethyl Amide + 309.3032 1.1257917 82.19 (310.3105, 14405.62)(311.3132, 3751.1)(619.6148, 1058.45) FindByMolecularFeature C20 H39 N O 24 Piperidine +8.457042 Piperidine [ C5 H11 N, overall=87.79, db=87.79, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +8.457042 + 85.089 8.457042 87.79 C01746 (86.0965, 279592.78)(87.0997, 21314.8)(103.1229, 312209.78)(104.1261, 19242.92) FindByMolecularFeature C5 H11 N 24 Stearidonic Acid methyl ester Stearidonic Acid methyl ester [ C19 H30 O2, overall=79.22, db=79.22, METLIN ID=44892 ] Stearidonic Acid methyl ester + 290.2246 1.0822083 79.22 (313.2169, 1926.16)(291.2317, 11999.33)(292.2353, 3194.13)(308.2591, 2866.63)(309.2707, 623.58)(310.2614, 777.48) FindByMolecularFeature C19 H30 O2 24 Tromethamine Tromethamine [ C4 H11 N O3, overall=86.92, db=86.92, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ] Tromethamine + 121.0736 6.0655007 86.92 C07182 (122.0809, 29296.44)(123.0863, 1789.65)(124.0832, 1486.97)(260.1835, 596.28) FindByMolecularFeature C4 H11 N O3 24 ?-Glutamyl-?-cyanoalanine ?-Glutamyl-?-cyanoalanine [ C9 H13 N3 O5, overall=63.61, db=63.61, CAS ID=, KEGG ID=C05711, METLIN ID=63617 ] ?-Glutamyl-?-cyanoalanine + 243.0859 4.04313 63.61 C05711 (266.0757, 3122.03)(244.0935, 4014.71)(245.0964, 528.14)(246.091, 724.81) FindByMolecularFeature C9 H13 N3 O5 23 14-Fluoro-11Z-tetradecenyl acetate +1.0993912 14-Fluoro-11Z-tetradecenyl acetate [ C16 H29 F O2, overall=64.31, db=64.31, Lipid ID=LMFA05000378, METLIN ID=46329 ] 14-Fluoro-11Z-tetradecenyl acetate +1.0993912 + 294.1977 1.0993912 64.31 (295.2045, 11926.75)(296.2107, 1848.25)(297.2064, 1583.71) FindByMolecularFeature C16 H29 F O2 23 LMFA05000378 4-(Trimethylammonio)but-2-enoate 4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=99.55, db=99.55, KEGG ID=C04114, METLIN ID=66118 ] 4-(Trimethylammonio)but-2-enoate + 143.0947 6.9793043 99.55 C04114 (166.0856, 1080.91)(144.1021, 256631.42)(145.1052, 20931.54)(146.115, 1057.57) FindByMolecularFeature C7 H14 N O2 23 4-Fluoroaniline 4-Fluoroaniline [ C6 H6 F N, overall=77.42, db=77.42, CAS ID=371-40-4, KEGG ID=C11014, METLIN ID=68773 ] 371-40-4 4-Fluoroaniline + 111.0492 1.571565 77.42 C11014 (245.0885, 1145.69)(112.0565, 36875.21)(113.0619, 2441.22) FindByMolecularFeature C6 H6 F N 23 7-Methylthioheptanaldoxime 7-Methylthioheptanaldoxime [ C8 H17 N O S, overall=72.39, db=72.39, CAS ID=, KEGG ID=C17249, METLIN ID=64517 ] 7-Methylthioheptanaldoxime + 175.102 1.6636958 72.39 C17249 (198.088, 1606.03)(176.1094, 16220.34)(177.1113, 1536.05) FindByMolecularFeature C8 H17 N O S 23 8-methylcaffeine 8-methylcaffeine [ C9 H12 N4 O2, overall=78.26, db=78.26, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine + 208.0951 6.060043 78.26 (231.084, 10976.53)(232.0879, 1478.28)(209.1022, 3247.67)(210.1152, 770.71)(211.1082, 915.65)(226.1295, 1700.68) FindByMolecularFeature C9 H12 N4 O2 23 Atorvastatin Metabolite(meta) Atorvastatin Metabolite(meta) [ C33 H35 F N2 O4, overall=82.14, db=82.14, CAS ID=, METLIN ID=1151 ] Atorvastatin Metabolite(meta) + 542.2575 1.3374346 82.14 (543.2658, 3709.28)(544.269, 1869.72)(545.2702, 640.4) FindByMolecularFeature C33 H35 F N2 O4 23 C16 H31 N O2 S2 [ C16 H31 N O2 S2, overall=42.97, db=0.00, mfg=85.93 ] C16 H31 N O2 S2 + 333.1793 1.1182609 42.97 (334.1862, 16589.74)(335.1898, 2841.86)(336.1985, 1298.49)(351.2147, 623.68) FindByMolecularFeature C16 H31 N O2 S2 23 C17 H24 N2 O4 +1.9560437 [ C17 H24 N2 O4, overall=49.65, db=0.00, mfg=99.30 ] C17 H24 N2 O4 +1.9560437 + 320.1733 1.9560437 49.65 (343.1626, 4855.64)(344.1667, 1445.72)(663.3355, 1739.45)(664.3388, 1032.1)(321.1809, 56105.32)(322.1841, 10987.68)(323.1909, 1339.16)(641.354, 7830.0)(642.3571, 2972.53)(643.3381, 968.07) FindByMolecularFeature C17 H24 N2 O4 23 C20 H35 N15 O3 [ C20 H35 N15 O3, overall=41.13, db=0.00, mfg=82.26 ] C20 H35 N15 O3 + 533.3041 6.5641747 41.13 (534.3118, 5065.44)(535.315, 1307.09) FindByMolecularFeature C20 H35 N15 O3 23 C24 H49 N O13 +4.2517824 [ C24 H49 N O13, overall=49.86, db=0.00, mfg=99.72 ] C24 H49 N O13 +4.2517824 + 559.3202 4.2517824 49.86 (560.3276, 82714.62)(561.3306, 22046.43)(562.3329, 4929.62)(563.3355, 430.25) FindByMolecularFeature C24 H49 N O13 23 C26 H2 N2 O27 S2 [ C26 H2 N2 O27 S2, overall=33.91, db=0.00, mfg=67.82 ] C26 H2 N2 O27 S2 + 837.8307 5.6869574 33.91 (838.8382, 10102.37)(839.842, 1740.11)(840.8432, 641.98) FindByMolecularFeature C26 H2 N2 O27 S2 23 C27 H53 N O S2 [ C27 H53 N O S2, overall=46.52, db=0.00, mfg=93.04 ] C27 H53 N O S2 + 471.3566 1.1298696 46.52 (494.3502, 910.29)(472.3639, 5955.22)(473.3663, 2138.37)(474.3623, 952.0)(489.3947, 715.97) FindByMolecularFeature C27 H53 N O S2 23 CB-13 CB-13 [ C26 H24 O2, overall=71.84, db=71.84, CAS ID=432047-72-8, METLIN ID=64701 ] 432047-72-8 CB-13 + 368.1776 1.1063912 71.84 (369.1828, 4256.06)(370.188, 1140.41)(386.2119, 5325.9)(387.2154, 1919.29)(388.2135, 984.47) FindByMolecularFeature C26 H24 O2 23 Dehydroandrosterone Dehydroandrosterone [ C19 H28 O2, overall=76.60, db=76.60, Lipid ID=LMST02020103, METLIN ID=57833 ] Dehydroandrosterone + 266.2241 1.1125219 76.6 (289.2164, 9914.52)(290.2184, 2646.21)(267.231, 5190.95)(268.2291, 1648.35) FindByMolecularFeature C19 H28 O2 23 LMST02020103 His Pro His Pro [ C11 H16 N4 O3, overall=62.45, db=62.45, METLIN ID=23935 ] His Pro + 252.1213 6.066174 62.45 (275.1106, 6911.03)(276.1158, 1685.54)(253.1296, 3825.36)(254.1367, 987.56)(270.1551, 4348.42)(271.1631, 746.29)(272.1625, 879.48) FindByMolecularFeature C11 H16 N4 O3 23 Hymenoflorin Hymenoflorin [ C15 H20 O5, overall=83.05, db=83.05, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ] 51292-63-8 Hymenoflorin + 280.1318 1.1311305 83.05 C09480 (281.1386, 7202.17)(282.1413, 1397.34) FindByMolecularFeature C15 H20 O5 23 Isoguanosine Isoguanosine [ C10 H13 N5 O5, overall=93.44, db=93.44, CAS ID=1818-71-9, KEGG ID=C08432, METLIN ID=66971 ] 1818-71-9 Isoguanosine + 283.0917 3.8657823 93.44 C08432 (306.0806, 8098.76)(307.0849, 1175.76)(284.0989, 23594.58)(285.1031, 3045.46)(286.1103, 682.17) FindByMolecularFeature C10 H13 N5 O5 23 L-Urobilinogen L-Urobilinogen [ C33 H48 N4 O6, overall=99.68, db=99.68, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen + 596.357 1.5166954 99.68 C05789 (619.3462, 19397.19)(620.3502, 8166.05)(621.353, 2201.25)(597.365, 537507.2)(598.3682, 199344.14)(599.3709, 40753.55)(600.3738, 6719.2)(601.3778, 708.89) FindByMolecularFeature C33 H48 N4 O6 23 Lys Lys Met Lys Lys Met [ C17 H35 N5 O4 S, overall=63.97, db=63.97, METLIN ID=20748 ] Lys Lys Met + 422.268 5.8030434 63.97 (423.2749, 25932.92)(424.2795, 3079.06) FindByMolecularFeature C17 H35 N5 O4 S 23 Mephenesin Mephenesin [ C10 H14 O3, overall=77.68, db=77.68, CAS ID=59-47-2, METLIN ID=43479 ] 59-47-2 Mephenesin + 182.0945 1.2072176 77.68 (183.1015, 11846.15)(184.1052, 2051.75)(365.1913, 804.7) FindByMolecularFeature C10 H14 O3 23 Obtusilic acid Obtusilic acid [ C10 H18 O2, overall=84.47, db=84.47, Lipid ID=LMFA01030031, METLIN ID=34721 ] Obtusilic acid + 170.1308 1.5574783 84.47 (171.138, 15565.9)(172.1402, 1889.2) FindByMolecularFeature C10 H18 O2 23 LMFA01030031 Octanoic acid, 3-amino-, (1)- Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=85.49, db=85.49, Lipid ID=LMFA01100020, METLIN ID=74873 ] Octanoic acid, 3-amino-, (1)- + 159.1258 6.3566084 85.49 (160.1331, 47583.46)(161.1362, 4849.09)(162.1277, 2056.34) FindByMolecularFeature C8 H17 N O2 23 LMFA01100020 PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C43 H73 O10 P, overall=72.36, db=72.36, Lipid ID=LMGP04010160, METLIN ID=78985 ] PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 780.4992 1.1107826 72.36 (781.5066, 1607.92)(782.5285, 1396.65)(798.5334, 3723.87)(799.5356, 1759.82)(800.5392, 663.82) FindByMolecularFeature C43 H73 O10 P 23 LMGP04010160 Secnidazole +6.6741304 Secnidazole [ C7 H11 N3 O3, overall=89.41, db=89.41, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole +6.6741304 + 185.0801 6.6741304 89.41 (208.0699, 3887.31)(186.0873, 28972.64)(187.0932, 3008.72)(188.0915, 756.6) FindByMolecularFeature C7 H11 N3 O3 23 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=22.57, db=22.57, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid + 240.1729 1.239 22.57 (263.1638, 916.54)(503.3348, 1863.22)(504.3385, 805.46)(241.1809, 4385.96)(242.1803, 2068.0)(243.1748, 2690.19)(258.2048, 745.02)(498.3829, 938.65)(481.3507, 1392.08) FindByMolecularFeature C14 H24 O3 22 LMFA02010016 10-Deacetyl-2-debenzoylbaccatin III 10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=43.17, db=43.17, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ] 10-Deacetyl-2-debenzoylbaccatin III + 440.2015 1.1443635 43.17 C11899 (441.2084, 4217.43)(442.2115, 1235.06)(458.2349, 6485.38)(459.2362, 2093.26) FindByMolecularFeature C22 H32 O9 22 2-(Octylthio)ethanol 2-(Octylthio)ethanol [ C10 H22 O S, overall=21.14, db=21.14, CAS ID=3547-33-9, KEGG ID=C18863, METLIN ID=72625 ] 3547-33-9 2-(Octylthio)ethanol + 190.1363 1.1398638 21.14 C18863 (191.1435, 11235.13)(208.1702, 35140.39) FindByMolecularFeature C10 H22 O S 22 2-amino-14,16-dimethyloctadecan-3-ol 2-amino-14,16-dimethyloctadecan-3-ol [ C20 H43 N O, overall=84.61, db=84.61, Lipid ID=LMSP01080031, METLIN ID=53931 ] 2-amino-14,16-dimethyloctadecan-3-ol + 313.3345 4.0193186 84.61 (314.3415, 5405.64)(315.3453, 1301.29) FindByMolecularFeature C20 H43 N O 22 LMSP01080031 5-Hydroxydopamine 5-Hydroxydopamine [ C8 H11 N O3, overall=86.89, db=86.89, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine + 169.0742 6.2821364 86.89 (170.0815, 14107.86)(171.0845, 1397.86)(187.1078, 7943.52)(188.1123, 576.36) FindByMolecularFeature C8 H11 N O3 22 HMDB04817 5-Hydroxyectoine 5-Hydroxyectoine [ C6 H10 N2 O3, overall=97.23, db=97.23, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine + 158.0692 7.607454 97.23 C16432 (159.0761, 9968.37)(160.0827, 942.51)(176.1032, 31089.46)(177.1064, 2753.22)(178.11, 738.68) FindByMolecularFeature C6 H10 N2 O3 22 AGC AGC [ C15 H25 N O3 S, overall=90.54, db=90.54, CAS ID=, METLIN ID=43439 ] AGC + 299.1568 1.5711815 90.54 (300.164, 11134.64)(301.1674, 1549.82)(302.164, 686.52) FindByMolecularFeature C15 H25 N O3 S 22 C11 H22 N4 [ C11 H22 N4, overall=33.79, db=0.00, mfg=67.58 ] C11 H22 N4 + 210.1846 9.107682 33.79 (233.1724, 598.38)(211.192, 7359.25)(212.1928, 1667.14) FindByMolecularFeature C11 H22 N4 22 C12 H32 N7 S [ C12 H32 N7 S, overall=40.21, db=0.00, mfg=80.42 ] C12 H32 N7 S + 306.2422 1.1735 40.21 (329.2335, 1983.1)(330.2329, 1358.27)(307.248, 6979.85)(324.2772, 5863.48)(325.2777, 1469.02)(326.2747, 703.89) FindByMolecularFeature C12 H32 N7 S 22 C14 H36 N13 O5 [ C14 H36 N13 O5, overall=33.75, db=0.00, mfg=67.51 ] C14 H36 N13 O5 + 466.2941 6.1322737 33.75 (467.3012, 16724.83)(468.3043, 2352.11) FindByMolecularFeature C14 H36 N13 O5 22 C17 H24 N2 O3 [ C17 H24 N2 O3, overall=49.75, db=0.00, mfg=99.51 ] C17 H24 N2 O3 + 304.1786 1.5438182 49.75 (327.1681, 6538.22)(328.1731, 1443.45)(631.3461, 1461.14)(305.1861, 62422.19)(306.1892, 11610.25)(307.1944, 1366.19)(609.3632, 3739.77)(610.3671, 1488.47) FindByMolecularFeature C17 H24 N2 O3 22 C22 H52 N26 +4.9335904 [ C22 H52 N26, overall=38.75, db=0.00, mfg=77.49 ] C22 H52 N26 +4.9335904 + 680.4869 4.9335904 38.75 (681.4942, 4508.07)(682.4976, 1605.39) FindByMolecularFeature C22 H52 N26 22 C9 H21 N O S [ C9 H21 N O S, overall=24.69, db=0.00, mfg=49.38 ] C9 H21 N O S + 191.1319 1.1625911 24.69 (192.141, 17248.22)(193.1506, 4570.96) FindByMolecularFeature C9 H21 N O S 22 CAY10598 CAY10598 [ C21 H29 N5 O2, overall=38.21, db=38.21, CAS ID=346673-06-1, METLIN ID=45515 ] 346673-06-1 CAY10598 + 400.255 5.658046 38.21 (401.2623, 25819.09)(402.2651, 2789.14) FindByMolecularFeature C21 H29 N5 O2 22 Diallyl Sulfide Diallyl Sulfide [ C6 H10 S, overall=63.43, db=63.43, CAS ID=592-88-1, KEGG ID=C08370, METLIN ID=44102 ] 592-88-1 Diallyl Sulfide + 114.0487 1.5714091 63.43 C08370 (115.0559, 27267.95)(116.0599, 1453.04)(132.0797, 573.18) FindByMolecularFeature C6 H10 S 22 F4-Neuroprostane (7-series) F4-Neuroprostane (7-series) [ C22 H34 O5, overall=60.13, db=60.13, KEGG ID=C13819, METLIN ID=69717 ] F4-Neuroprostane (7-series) + 378.2416 5.529363 60.13 C13819 (379.249, 31730.39)(380.2516, 3134.13) FindByMolecularFeature C22 H34 O5 22 Fluvoxamine +2.091909 Fluvoxamine [ C15 H21 F3 N2 O2, overall=80.26, db=80.26, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine +2.091909 + 318.1582 2.091909 80.26 C07571 (341.1486, 1441.83)(342.1416, 865.72)(319.1655, 201951.39)(320.1687, 36062.65)(321.1715, 5343.13)(322.1749, 1554.27) FindByMolecularFeature C15 H21 F3 N2 O2 22 Gln Lys Ile Gln Lys Ile [ C17 H33 N5 O5, overall=94.71, db=94.71, METLIN ID=19469 ] Gln Lys Ile + 387.2468 3.6307273 94.71 (388.254, 29920.83)(389.2571, 6411.99)(390.2608, 1135.39) FindByMolecularFeature C17 H33 N5 O5 22 I-Urobilin +5.992819 I-Urobilin [ C33 H42 N4 O6, overall=92.56, db=92.56, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +5.992819 + 590.3102 5.992819 92.56 C05794 (613.2995, 8261.82)(614.3021, 3163.45)(615.3104, 1148.75)(591.3175, 191391.25)(592.3205, 69504.47)(593.3273, 22115.06)(594.333, 5448.33)(595.3408, 808.92) FindByMolecularFeature C33 H42 N4 O6 22 HMDB04160 Limonene-1,2-epoxide +1.141909 Limonene-1,2-epoxide [ C10 H16 O, overall=94.07, db=94.07, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ] 1195-92-2 Limonene-1,2-epoxide +1.141909 + 152.1203 1.141909 94.07 C07271 (153.1276, 23569.08)(154.1303, 2672.93)(155.142, 554.59)(170.154, 4865.06) FindByMolecularFeature C10 H16 O 22 MRE-269 +1.325591 MRE-269 [ C25 H29 N3 O3, overall=82.33, db=82.33, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 +1.325591 + 419.2207 1.325591 82.33 (442.2103, 1906.52)(420.2281, 17280.46)(421.2325, 6001.24)(422.241, 1555.99)(437.252, 1101.43) FindByMolecularFeature C25 H29 N3 O3 22 N-arachidonoyl alanine N-arachidonoyl alanine [ C23 H37 N O3, overall=84.73, db=84.73, Lipid ID=LMFA08020153, METLIN ID=75534 ] N-arachidonoyl alanine + 375.2798 1.1445 84.73 (376.2862, 42163.46)(377.2903, 8357.85)(378.2907, 2029.41) FindByMolecularFeature C23 H37 N O3 22 LMFA08020153 N-Nitrosodi-n-butylamine +5.868181 N-Nitrosodi-n-butylamine [ C8 H18 N2 O, overall=99.06, db=99.06, CAS ID=924-16-3, KEGG ID=C19277, METLIN ID=72995 ] 924-16-3 N-Nitrosodi-n-butylamine +5.868181 + 158.142 5.868181 99.06 C19277 (181.1313, 179862.8)(182.1344, 19685.12)(183.141, 1393.17)(339.2729, 15258.64)(340.2756, 3093.48)(159.1496, 414256.2)(160.1525, 39925.78)(161.1548, 2495.41)(317.2908, 2708.54) FindByMolecularFeature C8 H18 N2 O 22 Palmitic amide Palmitic amide [ C16 H33 N O, overall=83.74, db=83.74, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ] 629-54-9 Palmitic amide + 255.2562 1.1124545 83.74 (256.2637, 14761.21)(257.2656, 2848.35) FindByMolecularFeature C16 H33 N O 22 HMDB12273 Retinoyl CoA Retinoyl CoA [ C41 H62 N7 O17 P3 S, overall=67.29, db=67.29, CAS ID=81295-48-9, METLIN ID=58434, HMP ID=HMDB06508 ] 81295-48-9 Retinoyl CoA + 1071.2994 1.0067729 67.29 (1072.3065, 23488.56)(1073.3069, 23151.81)(1074.3058, 23514.09)(1075.3052, 15731.75)(1076.3041, 9635.81)(1077.3007, 4829.73)(1078.2957, 2215.35) FindByMolecularFeature C41 H62 N7 O17 P3 S 22 HMDB06508 Syringolin A Syringolin A [ C24 H39 N5 O6, overall=50.81, db=50.81, KEGG ID=C15701, METLIN ID=71033 ] Syringolin A + 510.32 6.368228 50.81 C15701 (511.3273, 8802.85)(512.33, 1549.07) FindByMolecularFeature C24 H39 N5 O6 22 (+/-)-6-Hydroxy-3-oxo-alpha-ionol (+/-)-6-Hydroxy-3-oxo-alpha-ionol [ C13 H20 O3, overall=72.20, db=72.20, KEGG ID=C04166, METLIN ID=66125 ] (+/-)-6-Hydroxy-3-oxo-alpha-ionol + 224.1413 1.1724287 72.2 C04166 (225.1489, 9305.79)(226.1515, 2124.77)(242.1793, 743.04)(466.3168, 970.75)(449.2894, 953.51) FindByMolecularFeature C13 H20 O3 21 26-Hydroxybrassinolide 26-Hydroxybrassinolide [ C28 H48 O7, overall=63.09, db=63.09, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide + 496.3403 1.3236191 63.09 C19874 (519.3304, 2135.85)(520.3344, 1366.45)(497.3474, 8496.36)(498.3497, 3035.89)(499.3606, 2175.03)(514.3746, 603.11) FindByMolecularFeature C28 H48 O7 21 2-Methylbutyroylcarnitine +1.2622858 2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=97.17, db=97.17, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ] 31023-25-3 2-Methylbutyroylcarnitine +1.2622858 + 245.1631 1.2622858 97.17 (246.1704, 42658.26)(247.1738, 6537.38)(248.1781, 1401.48)(508.37, 711.09)(491.331, 804.06) FindByMolecularFeature C12 H24 N O4 21 HMDB00378 2-oxo-docosanoic acid 2-oxo-docosanoic acid [ C22 H42 O3, overall=78.64, db=78.64, METLIN ID=35830 ] 2-oxo-docosanoic acid + 371.3399 1.2497141 78.64 (372.347, 12022.19)(373.3497, 3548.25) FindByMolecularFeature C22 H42 O3 21 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.1826668 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=99.34, db=99.34, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.1826668 + 388.2616 1.1826668 99.34 (411.2508, 13192.71)(412.2557, 3995.19)(799.5116, 57211.57)(800.5154, 30920.26)(801.518, 8620.46)(802.5224, 2132.06)(389.2686, 92592.78)(390.2722, 25377.92)(391.2807, 4819.54)(406.2957, 471993.16)(407.2987, 125657.68)(408.3016, 19646.23)(409.302, 3744.02) FindByMolecularFeature C24 H36 O4 21 3-Methylamino-1,2-propandiol +6.5626197 3-Methylamino-1,2-propandiol [ C4 H11 N O2, overall=85.56, db=85.56, CAS ID=40137-22-2, METLIN ID=44718 ] 40137-22-2 3-Methylamino-1,2-propandiol +6.5626197 + 105.0789 6.5626197 85.56 (106.0861, 17314.22)(107.0891, 1264.04) FindByMolecularFeature C4 H11 N O2 21 4-Heptyloxyphenol 4-Heptyloxyphenol [ C13 H20 O2, overall=83.87, db=83.87, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol + 225.1735 1.1398572 83.87 C14236 (226.1808, 132673.4)(227.1846, 21184.94) FindByMolecularFeature C13 H20 O2 21 Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid [ C17 H28 O2, overall=82.11, db=82.11, Lipid ID=LMFA01030482, METLIN ID=74139 ] Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic acid + 264.2091 1.0921905 82.11 (287.2012, 3587.57)(265.2162, 5856.55)(266.2187, 1300.34)(529.4303, 558.6) FindByMolecularFeature C17 H28 O2 21 LMFA01030482 C10 H20 N4 +9.393856 [ C10 H20 N4, overall=43.30, db=0.00, mfg=86.59 ] C10 H20 N4 +9.393856 + 196.169 9.393856 43.3 (197.1764, 21571.16)(198.1795, 2871.07) FindByMolecularFeature C10 H20 N4 21 C14 H28 Cl N3 [ C14 H28 Cl N3, overall=23.74, db=0.00, mfg=47.47 ] C14 H28 Cl N3 + 273.1942 1.2620475 23.74 (296.1866, 609.04)(274.2021, 4451.57)(275.203, 1342.76)(276.2014, 3496.05)(277.2142, 0.0)(278.2093, 244.95) FindByMolecularFeature C14 H28 Cl N3 21 C17 H31 Cl3 N6 O16 S [ C17 H31 Cl3 N6 O16 S, overall=36.28, db=0.00, mfg=72.56 ] C17 H31 Cl3 N6 O16 S + 712.0594 2.2493334 36.28 (713.0668, 10316.2)(714.0665, 1330.61)(715.0636, 8573.9)(716.0618, 1024.7)(717.0611, 4865.72) FindByMolecularFeature C17 H31 Cl3 N6 O16 S 21 C20 H24 N O3 [ C20 H24 N O3, overall=37.56, db=0.00, mfg=75.12 ] C20 H24 N O3 + 326.1779 1.5710951 37.56 (349.1636, 2902.87)(327.1848, 6970.36)(328.1947, 2960.0)(329.1976, 587.01)(344.2107, 13319.73)(345.2153, 2582.1) FindByMolecularFeature C20 H24 N O3 21 C22:2n-9,17 C22:2n-9,17 [ C22 H40 O2, overall=95.46, db=95.46, Lipid ID=LMFA01030131, METLIN ID=73841 ] C22:2n-9,17 + 353.329 1.1600001 95.46 (354.3366, 16515.57)(355.3394, 4248.68)(356.3465, 1000.01) FindByMolecularFeature C22 H40 O2 21 LMFA01030131 C24 H52 Cl N3 O2 [ C24 H52 Cl N3 O2, overall=32.74, db=0.00, mfg=65.47 ] C24 H52 Cl N3 O2 + 449.3718 1.233381 32.74 (472.3592, 680.64)(450.3787, 2970.68)(451.3816, 1285.09)(452.3922, 982.32) FindByMolecularFeature C24 H52 Cl N3 O2 21 C27 H55 N S2 [ C27 H55 N S2, overall=37.00, db=0.00, mfg=73.99 ] C27 H55 N S2 + 457.3757 1.1105714 37 (480.3651, 570.36)(458.3824, 4970.85)(459.386, 1279.16)(460.3929, 1015.0) FindByMolecularFeature C27 H55 N S2 21 C34 H19 Cl N4 [ C34 H19 Cl N4, overall=36.02, db=0.00, mfg=72.05 ] C34 H19 Cl N4 + 518.1311 1.0360476 36.02 (519.1385, 5818.6)(520.1394, 3184.23)(521.1241, 4720.4)(522.1231, 1957.93)(523.1195, 1475.67)(536.1652, 47678.61)(537.1657, 24058.69)(538.1633, 18221.04)(1054.2946, 2172.11)(1055.2976, 2072.16)(1056.296, 2285.24)(1057.295, 1292.46)(1058.2928, 442.68) FindByMolecularFeature C34 H19 Cl N4 21 Cyclocreatine Cyclocreatine [ C5 H9 N3 O2, overall=95.54, db=95.54, CAS ID=35404-50-3, METLIN ID=44140 ] 35404-50-3 Cyclocreatine + 143.0696 2.156524 95.54 (309.1302, 551.56)(144.0768, 17346.69)(145.0801, 972.65)(146.0803, 592.76)(287.1486, 770.45) FindByMolecularFeature C5 H9 N3 O2 21 dodecanamide dodecanamide [ C12 H25 N O, overall=59.25, db=59.25, Lipid ID=LMFA08010001, METLIN ID=75449 ] dodecanamide + 199.194 1.1833334 59.25 (200.2013, 4454.42)(201.203, 1310.18)(399.3948, 1141.94) FindByMolecularFeature C12 H25 N O 21 LMFA08010001 L-Alanine, N-propyl- +5.9496665 L-Alanine, N-propyl- [ C6 H13 N O2, overall=86.94, db=86.94, CAS ID=13013-28-0, METLIN ID=2074 ] 13013-28-0 L-Alanine, N-propyl- +5.9496665 + 131.0945 5.9496665 86.94 (154.0869, 1317.07)(132.1019, 35987.73)(133.1047, 3065.79) FindByMolecularFeature C6 H13 N O2 21 Mesobilirubinogen +1.4568094 Mesobilirubinogen [ C33 H44 N4 O6, overall=99.48, db=99.48, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +1.4568094 + 592.3264 1.4568094 99.48 C05790 (615.3151, 16641.9)(616.3186, 6093.87)(617.326, 2718.73)(593.3333, 94112.7)(594.3366, 34444.56)(595.34, 7872.17)(596.3404, 1809.49) FindByMolecularFeature C33 H44 N4 O6 21 HMDB01898 MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo [ C28 H44 F2 O3, overall=63.58, db=63.58, Lipid ID=LMST03020316, METLIN ID=42251 ] MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 / 24,24-difluoro-1?,25-dihydroxy-24a-homo + 488.307 6.2512856 63.58 (489.3142, 10748.42)(490.3174, 1746.28) FindByMolecularFeature C28 H44 F2 O3 21 LMST03020316 Oxandrolone Oxandrolone [ C19 H30 O3, overall=34.67, db=34.67, CAS ID=, KEGG ID=C07346, METLIN ID=43287 ] Oxandrolone + 306.2198 1.0970953 34.67 C07346 (329.2124, 1108.77)(307.227, 11375.89)(308.2416, 3821.52)(324.2526, 6117.74)(325.2665, 2514.98) FindByMolecularFeature C19 H30 O3 21 PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)) PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H72 N O8 P, overall=92.93, db=92.93, KEGG ID=C00350, METLIN ID=60723, HMP ID=HMDB09327 ] PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z)) + 783.4817 5.662334 92.93 C00350 (784.4895, 8845.46)(785.4931, 3532.94)(786.4976, 1092.78) FindByMolecularFeature C43 H72 N O8 P 21 HMDB09327 Powelline Powelline [ C17 H19 N O4, overall=98.43, db=98.43, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ] 7363-25-9 Powelline + 318.1582 1.4918094 98.43 C12163 (319.1653, 56124.46)(320.1685, 11791.82)(321.172, 2550.11) FindByMolecularFeature C17 H19 N O4 21 Spirolucidine Spirolucidine [ C30 H49 N3 O2, overall=59.57, db=59.57, CAS ID=89647-79-0, KEGG ID=C09903, METLIN ID=67997 ] 89647-79-0 Spirolucidine + 505.3641 1.1473811 59.57 C09903 (506.3711, 5500.15)(507.3704, 3085.92)(508.3759, 1160.21) FindByMolecularFeature C30 H49 N3 O2 21 Tricaine Tricaine [ C9 H11 N O2, overall=68.72, db=68.72, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine + 165.0791 5.83381 68.72 C18090 (166.0864, 8626.94)(167.089, 1119.83)(168.0749, 736.55) FindByMolecularFeature C9 H11 N O2 21 Trolamine Trolamine [ C6 H15 N O3, overall=78.45, db=78.45, CAS ID=102-71-6, KEGG ID=C06771, METLIN ID=43365 ] 102-71-6 Trolamine + 149.105 5.8744283 78.45 C06771 (150.1124, 11056.86)(151.1159, 1214.19)(152.1177, 1219.61) FindByMolecularFeature C6 H15 N O3 21 W123 W123 [ C17 H26 N2 O3, overall=97.61, db=97.61, METLIN ID=64710 ] W123 + 306.1946 1.4319048 97.61 (329.184, 16907.27)(330.1868, 3261.93)(331.1867, 1020.4)(635.3775, 19615.98)(636.3815, 7551.84)(637.3833, 1716.75)(307.2024, 526811.7)(308.2052, 105353.25)(309.2099, 14770.25)(310.2128, 1731.39)(613.3951, 41102.67)(614.3987, 16588.85)(615.4017, 3428.39) FindByMolecularFeature C17 H26 N2 O3 21 (S)-Piperidine-2-carboxamide (S)-Piperidine-2-carboxamide [ C6 H12 N2 O, overall=83.86, db=83.86, KEGG ID=C19809, METLIN ID=73373 ] (S)-Piperidine-2-carboxamide + 128.0948 9.25995 83.86 C19809 (129.102, 17191.57)(130.1039, 1649.53) FindByMolecularFeature C6 H12 N2 O 20 1-(3-Aminopropyl)-4-aminobutanal 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=99.81, db=99.81, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal + 144.1261 6.31905 99.81 (167.1156, 6684.57)(168.1196, 1623.62)(145.1337, 552970.4)(146.1367, 46743.01)(147.1382, 2961.2) FindByMolecularFeature C7 H16 N2 O 20 HMDB12135 12-oxo-10Z-octadecenoic acid +1.092 12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=60.54, db=60.54, METLIN ID=35813 ] 12-oxo-10Z-octadecenoic acid +1.092 + 296.2353 1.092 60.54 (319.2256, 2921.6)(320.2309, 1216.42)(297.2425, 5366.25)(298.2415, 1567.73)(314.2692, 2466.2)(315.2659, 581.66) FindByMolecularFeature C18 H32 O3 20 1449.7152@5.69315 1449.7152@5.69315 + 1449.7152 5.69315 (1450.7236, 2746.92)(1451.7281, 951.58) FindByMolecularFeature 20 2,4-Diamino-6-hydroxylaminotoluene 2,4-Diamino-6-hydroxylaminotoluene [ C7 H11 N3 O, overall=98.75, db=98.75, KEGG ID=C16399, METLIN ID=71187 ] 2,4-Diamino-6-hydroxylaminotoluene + 153.0901 5.41585 98.75 C16399 (176.0794, 2156.48)(154.0975, 245727.5)(155.1009, 19341.42)(156.1047, 1307.22) FindByMolecularFeature C7 H11 N3 O 20 2'-Deoxyuridine 2'-Deoxyuridine [ C9 H12 N2 O5, overall=89.92, db=89.92, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine + 245.1014 6.6805496 89.92 C00526 (246.1087, 25387.63)(247.1145, 2880.94)(248.1147, 787.96) FindByMolecularFeature C9 H12 N2 O5 20 537.1402@1.03315 537.1402@1.03315 + 537.1402 1.03315 (538.1474, 13100.86)(539.1465, 7733.56)(540.1454, 4823.51)(541.1445, 1517.23) FindByMolecularFeature 20 609.1769@1.0228502 609.1769@1.0228502 + 609.1769 1.0228502 (610.1841, 14151.25)(611.1835, 9988.41)(612.1672, 27197.69)(613.1664, 15977.88)(614.1641, 11162.91) FindByMolecularFeature 20 6-nonenal 6-nonenal [ C9 H16 O, overall=81.57, db=81.57, METLIN ID=36564 ] 6-nonenal + 157.1469 1.1699 81.57 (158.1542, 9501.39)(159.1576, 1406.91) FindByMolecularFeature C9 H16 O 20 6-Oxocineole +1.26005 6-Oxocineole [ C10 H16 O2, overall=78.29, db=78.29, KEGG ID=C00848, METLIN ID=41067 ] 6-Oxocineole +1.26005 + 168.1153 1.26005 78.29 C00848 (191.1074, 1177.22)(359.218, 960.05)(169.1225, 6999.4)(170.1232, 922.76)(186.1487, 3365.88)(354.2618, 890.42)(337.2393, 1086.28) FindByMolecularFeature C10 H16 O2 20 7Z-hexadecen-1-ol 7Z-hexadecen-1-ol [ C16 H32 O, overall=99.34, db=99.34, Lipid ID=LMFA05000055, METLIN ID=36512 ] 7Z-hexadecen-1-ol + 257.2719 4.1052003 99.34 (258.2795, 311790.1)(259.2827, 54160.03)(260.2859, 5039.24)(515.5508, 1399.48) FindByMolecularFeature C16 H32 O 20 LMFA05000055 8-tridecynoic acid 8-tridecynoic acid [ C13 H22 O2, overall=51.39, db=51.39, METLIN ID=35255 ] 8-tridecynoic acid + 210.1622 1.17295 51.39 (233.1513, 810.45)(443.3132, 682.02)(211.1695, 10927.06)(212.169, 3367.71)(228.1958, 2960.76)(421.3317, 945.96) FindByMolecularFeature C13 H22 O2 20 Arborinine Arborinine [ C16 H15 N O4, overall=92.93, db=92.93, CAS ID=5489-57-6, KEGG ID=C10643, METLIN ID=68458 ] 5489-57-6 Arborinine + 302.1271 1.2205 92.93 C10643 (303.1343, 35747.98)(304.1378, 6794.4)(305.1462, 1613.18)(605.261, 941.28) FindByMolecularFeature C16 H15 N O4 20 Boc-Asn Boc-Asn [ C9 H16 N2 O5, overall=97.63, db=97.63, CAS ID=7536-55-2, KEGG ID=C01410, METLIN ID=65591 ] 7536-55-2 Boc-Asn + 232.1062 6.2085 97.63 C01410 (255.0958, 1934.58)(233.1135, 69197.95)(234.1173, 7657.43)(235.1224, 1223.18)(250.1392, 688.66) FindByMolecularFeature C9 H16 N2 O5 20 C13 H19 N8 O [ C13 H19 N8 O, overall=34.58, db=0.00, mfg=69.16 ] C13 H19 N8 O + 303.1691 1.0920999 34.58 (304.1763, 7979.17)(305.1773, 2128.46)(321.2036, 1436.18) FindByMolecularFeature C13 H19 N8 O 20 C16 H23 N2 [ C16 H23 N2, overall=41.35, db=0.00, mfg=82.70 ] C16 H23 N2 + 243.1839 1.33265 41.35 (266.1734, 1714.38)(244.191, 28766.33)(245.2026, 4956.09)(246.2017, 986.36) FindByMolecularFeature C16 H23 N2 20 C36 H26 Cl N2 O2 [ C36 H26 Cl N2 O2, overall=45.78, db=0.00, mfg=91.56 ] C36 H26 Cl N2 O2 + 553.1685 1.0385499 45.78 (554.1758, 13028.25)(555.1766, 5829.63)(556.1751, 5099.93)(557.1756, 1441.6)(558.1729, 733.86) FindByMolecularFeature C36 H26 Cl N2 O2 20 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.15105 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=98.74, db=98.74, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.15105 + 414.2043 1.15105 98.74 C15440 (437.1936, 4798.37)(438.2, 1179.53)(415.2118, 218813.89)(416.2149, 53096.21)(417.2178, 10143.58)(418.2261, 1559.31)(432.2382, 194006.61)(433.2415, 50236.99)(434.245, 9130.0)(435.2484, 1233.38) FindByMolecularFeature C24 H30 O6 20 Gly Asp Arg Gly Asp Arg [ C12 H22 N6 O6, overall=59.84, db=59.84, METLIN ID=21384 ] Gly Asp Arg + 363.19 1.1011499 59.84 (364.197, 8945.69)(365.2005, 3753.95)(366.1859, 4140.37) FindByMolecularFeature C12 H22 N6 O6 20 Lys Phe Gln Lys Phe Gln [ C20 H31 N5 O5, overall=57.83, db=57.83, METLIN ID=22733 ] Lys Phe Gln + 421.2366 1.2674001 57.83 (444.2289, 1545.47)(445.2253, 738.21)(422.2438, 26729.78)(423.2476, 8639.55)(424.2528, 1449.68) FindByMolecularFeature C20 H31 N5 O5 20 Pargyline Pargyline [ C11 H13 N, overall=48.41, db=48.41, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ] 306-07-0 Pargyline + 159.1071 5.67345 48.41 C07414 (182.0963, 6308.83)(183.1051, 692.84)(160.1147, 4528.98)(161.1172, 461.5)(162.1127, 522.37) FindByMolecularFeature C11 H13 N 20 PE(18:3(9Z,12Z,15Z)/14:0) +5.02965 PE(18:3(9Z,12Z,15Z)/14:0) [ C37 H68 N O8 P, overall=44.86, db=44.86, Lipid ID=LMGP02010712, METLIN ID=76947 ] PE(18:3(9Z,12Z,15Z)/14:0) +5.02965 + 702.5008 5.02965 44.86 (703.5074, 3883.24)(704.511, 1480.96) FindByMolecularFeature C37 H68 N O8 P 20 LMGP02010712 PI(15:0/18:4(6Z,9Z,12Z,15Z)) PI(15:0/18:4(6Z,9Z,12Z,15Z)) [ C42 H73 O13 P, overall=67.61, db=67.61, Lipid ID=LMGP06010116, METLIN ID=80138 ] PI(15:0/18:4(6Z,9Z,12Z,15Z)) + 833.5023 1.3359501 67.61 (834.5094, 10102.45)(835.512, 7202.25)(836.515, 2554.7)(837.5177, 508.21) FindByMolecularFeature C42 H73 O13 P 20 LMGP06010116 Piperidine +5.1966996 Piperidine [ C5 H11 N, overall=83.39, db=83.39, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +5.1966996 + 85.0891 5.1966996 83.39 C01746 (86.0965, 143535.05)(87.0997, 13675.15) FindByMolecularFeature C5 H11 N 20 Pyrimidodiazepine Pyrimidodiazepine [ C9 H11 N5 O2, overall=75.56, db=75.56, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ] Pyrimidodiazepine + 221.0905 3.3379502 75.56 C02587 (244.0795, 5864.08)(245.0858, 835.51)(222.0976, 5851.67)(223.1022, 955.21)(224.1024, 601.82) FindByMolecularFeature C9 H11 N5 O2 20 (24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol (24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol [ C26 H42 O4, overall=88.87, db=88.87, Lipid ID=LMST03020059, METLIN ID=41999 ] (24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-dihydroxy-22-oxa-20-epicholecalciferol + 418.3082 1.0373684 88.87 (441.3008, 2226.29)(419.3151, 29793.27)(420.3212, 9726.73)(421.3257, 1968.67)(436.3439, 18731.28)(437.3466, 6268.35)(438.3497, 1247.94) FindByMolecularFeature C26 H42 O4 19 LMST03020059 1127.3062@1.0661052 1127.3062@1.0661052 + 1127.3062 1.0661052 (1128.3142, 3804.5)(1129.315, 3833.04)(1130.3145, 3834.16)(1131.3121, 1084.44)(1132.3123, 2237.54)(1133.3112, 744.11) FindByMolecularFeature 19 11-Ketoetiocholanolone 11-Ketoetiocholanolone [ C19 H28 O3, overall=56.60, db=56.60, Lipid ID=LMST02020087, KEGG ID=C14671, METLIN ID=57821 ] 11-Ketoetiocholanolone + 304.2036 1.1163157 56.6 C14671 (305.2111, 30636.37)(306.21, 9785.95) FindByMolecularFeature C19 H28 O3 19 LMST02020087 11-Methyl-9Z,12-tridecadienyl acetate 11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=68.17, db=68.17, Lipid ID=LMFA05000328, METLIN ID=46279 ] 11-Methyl-9Z,12-tridecadienyl acetate + 252.2094 1.1303684 68.17 (275.2005, 2531.05)(253.2166, 36060.32)(254.2162, 10394.23)(255.2195, 2684.65)(270.2429, 807.8) FindByMolecularFeature C16 H28 O2 19 LMFA05000328 15(R)-15-methyl Prostaglandin A2 15(R)-15-methyl Prostaglandin A2 [ C21 H32 O4, overall=82.68, db=82.68, METLIN ID=45405 ] 15(R)-15-methyl Prostaglandin A2 + 365.2562 4.1286325 82.68 (366.2634, 7469.7)(367.2672, 1880.23) FindByMolecularFeature C21 H32 O4 19 3-hexenedial 3-hexenedial [ C6 H8 O2, overall=57.12, db=57.12, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial + 112.0525 1.0810527 57.12 (113.0598, 7005.8)(114.0652, 1431.5)(115.0522, 585.37) FindByMolecularFeature C6 H8 O2 19 LMFA06000010 6,8-Dihydroxypurine 6,8-Dihydroxypurine [ C5 H4 N4 O2, overall=73.35, db=73.35, CAS ID=13231-00-0, METLIN ID=58027, HMP ID=HMDB01182 ] 13231-00-0 6,8-Dihydroxypurine + 152.0338 1.981 73.35 (175.0231, 1307.07)(153.041, 10802.16)(154.0492, 942.76)(155.0476, 683.18) FindByMolecularFeature C5 H4 N4 O2 19 HMDB01182 710.0627@2.3228424 710.0627@2.3228424 + 710.0627 2.3228424 (711.0698, 7664.6)(712.0687, 1348.51)(713.0671, 10450.18)(714.0675, 1056.38)(715.0632, 8820.75)(716.0631, 634.24) FindByMolecularFeature 19 7-nonynoic acid 7-nonynoic acid [ C9 H14 O2, overall=69.15, db=69.15, METLIN ID=35162 ] 7-nonynoic acid + 154.0996 1.1783159 69.15 (331.1901, 1012.06)(155.1065, 3686.37)(156.1062, 663.29)(172.1335, 9801.63)(173.1355, 1885.97)(326.2315, 1150.0)(309.2063, 2943.83) FindByMolecularFeature C9 H14 O2 19 C10 H23 N3 O [ C10 H23 N3 O, overall=49.57, db=0.00, mfg=99.15 ] C10 H23 N3 O + 201.1843 8.686894 49.57 (202.1917, 136236.8)(203.1949, 16228.49)(204.1973, 1095.19) FindByMolecularFeature C10 H23 N3 O 19 C12 H23 N O2 [ C12 H23 N O2, overall=38.34, db=0.00, mfg=76.68 ] C12 H23 N O2 + 213.1735 1.2549475 38.34 (236.1644, 1360.39)(449.3308, 649.38)(214.1807, 13550.63)(215.183, 2665.44) FindByMolecularFeature C12 H23 N O2 19 C14 H17 N8 O [ C14 H17 N8 O, overall=43.29, db=0.00, mfg=86.58 ] C14 H17 N8 O + 313.153 1.4499474 43.29 (336.1453, 1008.46)(314.1598, 12732.71)(315.1627, 2327.68)(331.1853, 695.59) FindByMolecularFeature C14 H17 N8 O 19 C20 H22 Cl2 N9 O16 [ C20 H22 Cl2 N9 O16, overall=35.62, db=0.00, mfg=71.23 ] C20 H22 Cl2 N9 O16 + 714.0564 2.2927897 35.62 (715.0637, 8876.75)(716.0628, 908.04)(717.0611, 4925.16) FindByMolecularFeature C20 H22 Cl2 N9 O16 19 C30 H61 N O16 [ C30 H61 N O16, overall=49.93, db=0.00, mfg=99.86 ] C30 H61 N O16 + 691.3988 5.077 49.93 (692.4061, 56018.26)(693.4093, 18846.04)(694.412, 4939.33)(695.4138, 952.61) FindByMolecularFeature C30 H61 N O16 19 C6 H15 Cl N2 [ C6 H15 Cl N2, overall=26.27, db=0.00, mfg=52.55 ] C6 H15 Cl N2 + 150.0894 1.1802632 26.27 (151.0969, 11554.55)(152.1074, 1335.61)(153.092, 4364.1)(154.0891, 335.24)(168.1209, 1306.65) FindByMolecularFeature C6 H15 Cl N2 19 Carnitine Carnitine [ C7 H16 N O3, overall=98.83, db=98.83, CAS ID=406-76-8, KEGG ID=C00487, METLIN ID=63461 ] 406-76-8 Carnitine + 161.1053 7.1402106 98.83 C00487 (184.0958, 2379.12)(162.1124, 89664.53)(163.1163, 7931.0)(164.1171, 1253.59) FindByMolecularFeature C7 H16 N O3 19 Cymather aldehyde methyl ester Cymather aldehyde methyl ester [ C12 H18 O3, overall=90.47, db=90.47, METLIN ID=65405 ] Cymather aldehyde methyl ester + 210.126 1.2529474 90.47 (233.1139, 991.53)(211.1332, 75380.78)(212.1378, 10850.71)(213.146, 2482.3)(228.1613, 1655.96)(438.2848, 966.44) FindByMolecularFeature C12 H18 O3 19 Dihydroxycarteolol M2 +2.9596314 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=78.71, db=78.71, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +2.9596314 + 324.1685 2.9596314 78.71 (347.1579, 2164.0)(348.1641, 945.65)(325.1758, 12663.15)(326.1786, 3042.48) FindByMolecularFeature C16 H24 N2 O5 19 Gabaculine Gabaculine [ C7 H9 N O2, overall=96.79, db=96.79, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine + 139.0633 6.372947 96.79 C12110 (140.0708, 19642.69)(141.0731, 1570.19)(142.0829, 327.63)(279.1311, 1229.38) FindByMolecularFeature C7 H9 N O2 19 Metergoline Metergoline [ C25 H29 N3 O2, overall=62.06, db=62.06, CAS ID=17692-51-2, METLIN ID=44120 ] 17692-51-2 Metergoline + 420.2524 5.570578 62.06 (421.2595, 40909.86)(422.2624, 4916.54) FindByMolecularFeature C25 H29 N3 O2 19 MRE-269 MRE-269 [ C25 H29 N3 O3, overall=74.18, db=74.18, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 + 419.2208 1.2689474 74.18 (442.2102, 2803.54)(443.2157, 861.61)(420.2283, 13975.63)(421.2328, 4470.47)(422.242, 1808.27)(437.2569, 707.24) FindByMolecularFeature C25 H29 N3 O3 19 Otonecine Otonecine [ C9 H15 N O3, overall=77.33, db=77.33, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine + 185.1055 6.8019996 77.33 C10356 (393.2033, 622.44)(186.1127, 18339.57)(187.1153, 3016.09) FindByMolecularFeature C9 H15 N O3 19 ?-Hexalactone +1.1411667 ?-Hexalactone [ C6 H10 O2, overall=78.45, db=78.45, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone +1.1411667 + 114.0681 1.1411667 78.45 (251.1219, 985.41)(115.0763, 2289.59)(246.1696, 1285.49)(229.1443, 5203.06)(230.1454, 738.27) FindByMolecularFeature C6 H10 O2 18 HMDB00453 10-Deacetyl-2-debenzoylbaccatin III +1.1528888 10-Deacetyl-2-debenzoylbaccatin III [ C22 H32 O9, overall=38.56, db=38.56, CAS ID=, KEGG ID=C11899, METLIN ID=64018 ] 10-Deacetyl-2-debenzoylbaccatin III +1.1528888 + 457.2278 1.1528888 38.56 C11899 (458.2351, 6691.63)(459.2376, 2897.2) FindByMolecularFeature C22 H32 O9 18 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one [ C20 H30 O2, overall=72.70, db=72.70, CAS ID=7642-58-2, KEGG ID=C14588, METLIN ID=70183 ] 7642-58-2 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one + 280.2404 1.0970556 72.7 C14588 (303.2324, 10531.56)(304.2366, 3140.82)(281.2477, 5030.3)(282.2487, 1261.37)(298.2707, 813.53)(561.486, 887.07) FindByMolecularFeature C20 H30 O2 18 2-Hydroxyfelbamate 2-Hydroxyfelbamate [ C11 H14 N2 O5, overall=81.64, db=81.64, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ] 109482-32-8 2-Hydroxyfelbamate + 254.0905 6.3032775 81.64 C16582 (255.0977, 14709.42)(256.1011, 2517.55) FindByMolecularFeature C11 H14 N2 O5 18 3-Acetamidopropanal +2.0993886 3-Acetamidopropanal [ C5 H9 N O2, overall=99.80, db=99.80, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +2.0993886 + 115.0633 2.0993886 99.8 C18170 (253.1179, 1027.94)(116.0706, 165388.97)(117.0738, 9727.61)(118.0821, 893.02)(231.1338, 3680.64)(232.1448, 677.13) FindByMolecularFeature C5 H9 N O2 18 3-Acetamidopropanal +2.5709996 3-Acetamidopropanal [ C5 H9 N O2, overall=99.43, db=99.43, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +2.5709996 + 115.0633 2.5709996 99.43 C18170 (116.0706, 126232.3)(117.074, 7713.68)(118.0816, 1090.34)(231.1348, 6130.89)(232.1391, 1015.98) FindByMolecularFeature C5 H9 N O2 18 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.1821666 3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=96.21, db=96.21, Lipid ID=LMST04010333, METLIN ID=84642 ] 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.1821666 + 370.2508 1.1821666 96.21 (371.2581, 88637.2)(372.262, 27364.53)(373.2643, 5194.8) FindByMolecularFeature C24 H34 O3 18 LMST04010333 4-(Trimethylammonio)but-2-enoate +6.6723886 4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=87.73, db=87.73, KEGG ID=C04114, METLIN ID=66118 ] 4-(Trimethylammonio)but-2-enoate +6.6723886 + 143.0949 6.6723886 87.73 C04114 (309.1817, 2207.63)(310.1826, 668.2)(144.102, 26028.42)(145.1049, 2037.68)(161.1309, 1378.07) FindByMolecularFeature C7 H14 N O2 18 5-Methoxytryptophan 5-Methoxytryptophan [ C12 H14 N2 O3, overall=84.19, db=84.19, CAS ID=2504-22-5, METLIN ID=6631, HMP ID=HMDB02339 ] 2504-22-5 5-Methoxytryptophan + 234.1011 1.572 84.19 (257.0902, 2331.93)(235.1084, 13291.31)(236.1115, 2084.85) FindByMolecularFeature C12 H14 N2 O3 18 HMDB02339 710.0625@2.2535 710.0625@2.2535 + 710.0625 2.2535 (711.0701, 8789.39)(712.0695, 1165.82)(713.0666, 11520.57)(714.0638, 1548.34)(715.0637, 9529.48)(716.0624, 998.33) FindByMolecularFeature 18 7-nonynoic acid +1.3032776 7-nonynoic acid [ C9 H14 O2, overall=98.70, db=98.70, METLIN ID=35162 ] 7-nonynoic acid +1.3032776 + 154.0997 1.3032776 98.7 (155.1067, 6204.36)(156.1035, 1484.8)(157.0963, 1077.68)(172.1336, 72813.36)(173.1368, 8124.61)(174.1394, 1186.56)(309.2037, 1173.02) FindByMolecularFeature C9 H14 O2 18 7-Oxoheptanoic acid +6.545166 7-Oxoheptanoic acid [ C7 H12 O3, overall=98.41, db=98.41, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +6.545166 + 161.1052 6.545166 98.41 C16590 (162.1125, 123699.26)(163.1164, 9477.21)(164.1211, 2047.72) FindByMolecularFeature C7 H12 O3 18 alpha-Methylstyrene alpha-Methylstyrene [ C9 H10, overall=76.29, db=76.29, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene + 118.0782 1.1353889 76.29 C14395 (259.1432, 608.39)(119.0856, 9233.76)(120.0902, 1413.6) FindByMolecularFeature C9 H10 18 Betaine +6.2143884 Betaine [ C5 H12 N O2, overall=69.78, db=69.78, CAS ID=107-43-7, KEGG ID=C00719, METLIN ID=287, HMP ID=HMDB00043 ] 107-43-7 Betaine +6.2143884 + 117.0789 6.2143884 69.78 C00719 (140.0708, 10401.87)(118.0862, 24149.42)(119.087, 2877.03) FindByMolecularFeature C5 H12 N O2 18 HMDB00043 C11 H29 N4 O2 S2 [ C11 H29 N4 O2 S2, overall=39.80, db=0.00, mfg=79.60 ] C11 H29 N4 O2 S2 + 313.1736 6.1459446 39.8 (314.181, 6621.91)(315.1825, 879.7)(316.1851, 933.2) FindByMolecularFeature C11 H29 N4 O2 S2 18 C21 H37 N [ C21 H37 N, overall=35.50, db=0.00, mfg=71.01 ] C21 H37 N + 303.2926 3.924889 35.5 (304.2999, 12060.56)(305.3035, 4113.53) FindByMolecularFeature C21 H37 N 18 C25 H47 N11 [ C25 H47 N11, overall=37.95, db=0.00, mfg=75.90 ] C25 H47 N11 + 501.4023 1.1122779 37.95 (502.4094, 7329.49)(503.4121, 2742.91) FindByMolecularFeature C25 H47 N11 18 C31 H46 N O5 [ C31 H46 N O5, overall=44.37, db=0.00, mfg=88.74 ] C31 H46 N O5 + 512.3363 1.3414444 44.37 (535.3255, 1481.21)(513.3437, 8442.46)(514.3502, 2544.55)(515.3519, 745.11)(530.3694, 1436.83)(531.3682, 991.01) FindByMolecularFeature C31 H46 N O5 18 C40 H25 N O2 [ C40 H25 N O2, overall=32.87, db=0.00, mfg=65.74 ] C40 H25 N O2 + 551.1897 1.0264446 32.87 (552.1966, 34523.71)(553.1978, 17346.81) FindByMolecularFeature C40 H25 N O2 18 C7 H10 N2 O2 [ C7 H10 N2 O2, overall=49.48, db=0.00, mfg=98.96 ] C7 H10 N2 O2 + 154.0741 6.308723 49.48 (177.0659, 1012.02)(155.0814, 164225.08)(156.0848, 14979.67)(157.094, 1236.05) FindByMolecularFeature C7 H10 N2 O2 18 C8 H2 Cl2 N S2 +2.3795 [ C8 H2 Cl2 N S2, overall=23.80, db=0.00, mfg=47.61 ] C8 H2 Cl2 N S2 +2.3795 + 245.9006 2.3795 23.8 (246.9078, 2613.68)(263.9348, 2725.58) FindByMolecularFeature C8 H2 Cl2 N S2 18 CAY10621 +1.2436666 CAY10621 [ C26 H45 N O4, overall=96.35, db=96.35, CAS ID=120005-55-2, METLIN ID=45549 ] 120005-55-2 CAY10621 +1.2436666 + 435.3347 1.2436666 96.35 (436.3419, 12633.92)(437.3459, 3822.15)(438.3455, 927.41) FindByMolecularFeature C26 H45 N O4 18 Cefpodoxime proxetil Cefpodoxime proxetil [ C21 H27 N5 O9 S2, overall=62.81, db=62.81, CAS ID=87239-81-4, KEGG ID=C08115, METLIN ID=1617 ] 87239-81-4 Cefpodoxime proxetil + 557.1284 1.0807778 62.81 C08115 (558.1353, 7599.14)(559.136, 3761.51)(560.1322, 2873.96)(561.1352, 947.33) FindByMolecularFeature C21 H27 N5 O9 S2 18 Coniine Coniine [ C8 H17 N, overall=64.44, db=64.44, CAS ID=458-88-8, KEGG ID=C06523, METLIN ID=3249 ] 458-88-8 Coniine + 127.1358 4.782167 64.44 C06523 (150.1273, 817.64)(128.1428, 5895.98)(129.1454, 1177.01) FindByMolecularFeature C8 H17 N 18 Crassin Acetate Crassin Acetate [ C22 H32 O5, overall=73.69, db=73.69, CAS ID=28068-69-1, METLIN ID=43734 ] 28068-69-1 Crassin Acetate + 376.2257 5.2634997 73.69 (377.233, 23874.32)(378.2365, 2497.09)(379.2437, 718.48) FindByMolecularFeature C22 H32 O5 18 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +1.1077223 DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C47 H80 O5, overall=89.08, db=89.08, Lipid ID=LMGL02010293, CAS ID=, METLIN ID=4668 ] DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +1.1077223 + 724.6031 1.1077223 89.08 (747.593, 19967.39)(748.5955, 9783.1)(749.5993, 2425.04)(750.6015, 370.6)(725.6095, 3531.85)(726.6134, 1551.21)(727.6226, 1100.15) FindByMolecularFeature C47 H80 O5 18 LMGL02010293 Diacetyl Diacetyl [ C4 H6 O2, overall=87.54, db=87.54, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ] 431-03-8 Diacetyl + 86.0368 6.691722 87.54 C00741 (87.0442, 19624.36)(88.0473, 1567.05)(104.0706, 108753.15)(105.0737, 6386.65) FindByMolecularFeature C4 H6 O2 18 HMDB03407 Dinotefuran Dinotefuran [ C7 H14 N4 O3, overall=95.90, db=95.90, CAS ID=165252-70-0, KEGG ID=C18509, METLIN ID=72315 ] 165252-70-0 Dinotefuran + 202.1069 7.0291114 95.9 C18509 (203.1139, 44204.03)(204.1174, 3686.75)(205.1257, 853.28) FindByMolecularFeature C7 H14 N4 O3 18 Echitovenine Echitovenine [ C23 H28 N2 O4, overall=82.91, db=82.91, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ] Echitovenine + 396.2052 1.3761667 82.91 C11784 (419.1956, 983.63)(397.2122, 14230.85)(398.216, 3686.71) FindByMolecularFeature C23 H28 N2 O4 18 Mequitazine +3.5794995 Mequitazine [ C20 H22 N2 S, overall=69.65, db=69.65, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine +3.5794995 + 322.1531 3.5794995 69.65 C12755 (345.142, 7904.06)(346.1447, 1853.99)(667.2961, 814.24)(323.1597, 22338.08)(324.1634, 4417.25)(325.1718, 1051.39) FindByMolecularFeature C20 H22 N2 S 18 MG(22:1(13Z)/0:0/0:0) MG(22:1(13Z)/0:0/0:0) [ C25 H48 O4, overall=95.49, db=95.49, METLIN ID=62364, HMP ID=HMDB11582 ] MG(22:1(13Z)/0:0/0:0) + 429.3814 4.2646666 95.49 (430.3884, 15403.88)(431.3915, 4868.72)(432.3924, 833.08) FindByMolecularFeature C25 H48 O4 18 HMDB11582 Mitragynine Mitragynine [ C23 H30 N2 O4, overall=63.42, db=63.42, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ] 4098-40-2 Mitragynine + 398.221 1.3657777 63.42 C09226 (421.2117, 960.74)(399.2294, 6077.73)(400.2315, 1385.1)(401.2141, 692.72) FindByMolecularFeature C23 H30 N2 O4 18 Nicotinate D-ribonucleoside Nicotinate D-ribonucleoside [ C11 H14 N O6, overall=99.75, db=99.75, KEGG ID=C05841, METLIN ID=58552, HMP ID=HMDB06809 ] Nicotinate D-ribonucleoside + 255.0744 6.5967216 99.75 C05841 (278.0636, 2752.86)(256.0817, 76621.44)(257.0852, 9734.84)(258.0867, 1579.62) FindByMolecularFeature C11 H14 N O6 18 HMDB06809 OTK OTK [ C19 H33 F3 O, overall=61.33, db=61.33, CAS ID=177987-23-4, METLIN ID=64851 ] 177987-23-4 OTK + 356.2286 5.383222 61.33 (357.2359, 26399.77)(358.2396, 2751.88) FindByMolecularFeature C19 H33 F3 O 18 Palmitic amide +1.1666669 Palmitic amide [ C16 H33 N O, overall=86.98, db=86.98, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ] 629-54-9 Palmitic amide +1.1666669 + 255.2565 1.1666669 86.98 (278.2461, 1207.81)(256.2634, 10386.82)(257.2668, 1863.29) FindByMolecularFeature C16 H33 N O 18 HMDB12273 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H68 N O8 P, overall=95.01, db=95.01, Lipid ID=LMGP02010977, METLIN ID=77212 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) + 779.4508 5.410555 95.01 (780.4584, 17635.3)(781.4613, 7190.06)(782.4639, 1945.75) FindByMolecularFeature C43 H68 N O8 P 18 LMGP02010977 Streptamine 4-phosphate Streptamine 4-phosphate [ C6 H15 N2 O7 P, overall=57.02, db=57.02, KEGG ID=C03433, METLIN ID=65978 ] Streptamine 4-phosphate + 280.0442 1.0465 57.02 C03433 (281.0516, 13523.4)(282.0525, 3449.65)(283.0492, 2588.43) FindByMolecularFeature C6 H15 N2 O7 P 18 Symphytine Symphytine [ C20 H31 N O6, overall=59.74, db=59.74, CAS ID=22571-95-5, KEGG ID=C10409, METLIN ID=68313 ] 22571-95-5 Symphytine + 398.2391 5.425945 59.74 C10409 (399.2463, 24133.91)(400.2493, 2088.87)(401.2547, 577.19) FindByMolecularFeature C20 H31 N O6 18 Thromboxanoic acid skeleton Thromboxanoic acid skeleton [ C20 H36 O4, overall=99.08, db=99.08, Lipid ID=LMFA03030000, METLIN ID=45967 ] Thromboxanoic acid skeleton + 340.2614 1.1838889 99.08 (363.2513, 1274.57)(364.2474, 966.81)(341.2686, 37236.09)(342.2719, 8201.7)(343.2756, 1761.19) FindByMolecularFeature C20 H36 O4 18 LMFA03030000 trans-2-Phenylcyclopropanecarboxylic acid +1.0668889 trans-2-Phenylcyclopropanecarboxylic acid [ C10 H10 O2, overall=82.32, db=82.32, CAS ID=939-90-2, KEGG ID=C15419, METLIN ID=70888 ] 939-90-2 trans-2-Phenylcyclopropanecarboxylic acid +1.0668889 + 162.0686 1.0668889 82.32 C15419 (163.0757, 11400.2)(164.0786, 1693.32) FindByMolecularFeature C10 H10 O2 18 (E)-2-Butenyl-4-methyl-threonine +1.5274118 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=64.95, db=64.95, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +1.5274118 + 187.1214 1.5274118 64.95 C12029 (210.1122, 5349.73)(211.1196, 1143.92)(397.2363, 843.77)(188.1285, 14480.3)(189.1359, 2343.68) FindByMolecularFeature C9 H17 N O3 17 1,8-Diazacyclotetradecane-2,9-dione +6.753293 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=99.42, db=99.42, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione +6.753293 + 243.1947 6.753293 99.42 C04277 (244.2021, 51673.9)(245.2051, 8026.23)(246.2072, 1104.29) FindByMolecularFeature C12 H22 N2 O2 17 1053.289@1.0432353 1053.289@1.0432353 + 1053.289 1.0432353 (1054.2961, 5773.13)(1055.2958, 5574.6)(1056.2952, 5734.37)(1057.2935, 3447.64)(1058.2946, 2173.67)(1059.2917, 523.82) FindByMolecularFeature 17 1145.3177@1.0061766 1145.3177@1.0061766 + 1145.3177 1.0061766 (1146.3254, 13873.71)(1147.3257, 14143.83)(1148.3247, 15874.55)(1149.3235, 10948.53)(1150.322, 6901.29)(1151.3217, 3381.8)(1152.3175, 1851.6) FindByMolecularFeature 17 1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.6002351 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=97.44, db=97.44, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.6002351 + 207.0538 1.6002351 97.44 C14801 (230.0432, 12882.12)(231.046, 1728.31)(437.0959, 4876.62)(438.1016, 1343.54)(208.0609, 42169.86)(209.0643, 5636.88)(210.0664, 992.7)(225.0862, 586.96) FindByMolecularFeature C10 H9 N O4 17 2-Benzimidazolylguanidine 2-Benzimidazolylguanidine [ C8 H9 N5, overall=87.82, db=87.82, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ] 5418-95-1 2-Benzimidazolylguanidine + 175.086 7.648353 87.82 C10898 (198.0806, 605.6)(176.0936, 32177.3)(177.0981, 2427.59)(178.0991, 849.02) FindByMolecularFeature C8 H9 N5 17 2-Hexynoic acid, 6-hydroxy- +7.239529 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=36.47, db=36.47, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +7.239529 + 150.028 7.239529 36.47 (151.0353, 25855.89)(152.0371, 4787.4)(153.0333, 3515.3) FindByMolecularFeature C6 H8 O3 17 LMFA01050273 3-Hydroxyisovalerylcarnitine 3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=62.59, db=62.59, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ] 3-Hydroxyisovalerylcarnitine + 244.1318 1.3442354 62.59 (267.1207, 2575.18)(268.1233, 598.72)(245.1401, 1771.1)(246.1407, 1064.11)(262.1656, 6500.07)(263.1665, 1267.21)(264.1617, 842.63) FindByMolecularFeature C12 H24 N O5 17 HMDB02138 4-Vinylcyclohexene 4-Vinylcyclohexene [ C8 H12, overall=87.97, db=87.97, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ] 100-40-3 4-Vinylcyclohexene + 108.0938 1.1489999 87.97 C19310 (131.0822, 1163.32)(109.1011, 17474.59)(110.1044, 1516.52) FindByMolecularFeature C8 H12 17 6E-Dodecen-1-ol 6E-Dodecen-1-ol [ C12 H24 O, overall=82.72, db=82.72, Lipid ID=LMFA05000147, METLIN ID=46099 ] 6E-Dodecen-1-ol + 201.2093 4.6967053 82.72 (202.2169, 7876.9)(203.2198, 1384.71) FindByMolecularFeature C12 H24 O 17 LMFA05000147 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate [ C7 H5 N O3, overall=47.16, db=47.16, KEGG ID=C04584, METLIN ID=66215 ] 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate + 151.0276 1.327647 47.16 C04584 (152.0345, 6000.94)(169.0618, 5600.2)(170.0638, 919.76) FindByMolecularFeature C7 H5 N O3 17 9,10-epoxy-13-hydroxy-11-octadecenoic acid +1.2173529 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=65.44, db=65.44, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid +1.2173529 + 312.2302 1.2173529 65.44 C14834 (335.2158, 852.85)(313.238, 2772.0)(314.2392, 1012.24)(315.245, 1141.79)(330.2627, 830.19) FindByMolecularFeature C18 H32 O4 17 9E,11-Dodecadienal 9E,11-Dodecadienal [ C12 H20 O, overall=48.55, db=48.55, Lipid ID=LMFA06000153, METLIN ID=46443 ] 9E,11-Dodecadienal + 180.1517 1.1404706 48.55 (181.1589, 4194.23)(182.1624, 1134.88)(198.1855, 26019.86)(199.1917, 8362.77) FindByMolecularFeature C12 H20 O 17 LMFA06000153 9Z,12E,15Z-octadecatrienoic acid 9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=76.74, db=76.74, METLIN ID=35016 ] 9Z,12E,15Z-octadecatrienoic acid + 278.2247 1.0987647 76.74 (301.2149, 2675.68)(302.2184, 916.46)(279.2319, 5215.47)(280.2343, 1134.39)(296.2586, 27895.4)(297.2579, 5553.89)(574.4796, 1099.26)(557.4545, 1441.3) FindByMolecularFeature C18 H30 O2 17 Brosimacutin B Brosimacutin B [ C20 H22 O6, overall=61.81, db=61.81, Lipid ID=LMPK12140043, METLIN ID=52533 ] Brosimacutin B + 375.1687 1.0831176 61.81 (376.1768, 6907.08)(377.1776, 2351.03) FindByMolecularFeature C20 H22 O6 17 LMPK12140043 C12 H27 N4 O3 [ C12 H27 N4 O3, overall=33.74, db=0.00, mfg=67.49 ] C12 H27 N4 O3 + 275.2091 1.1749412 33.74 (298.1977, 708.64)(276.2167, 9472.5)(277.2197, 2512.16)(278.2066, 1101.57) FindByMolecularFeature C12 H27 N4 O3 17 C13 H38 N9 O9 [ C13 H38 N9 O9, overall=43.12, db=0.00, mfg=86.24 ] C13 H38 N9 O9 + 464.2785 5.8464704 43.12 (465.286, 16413.91)(466.2881, 1793.87)(467.2985, 508.2) FindByMolecularFeature C13 H38 N9 O9 17 C18 H32 N2 O3 [ C18 H32 N2 O3, overall=49.87, db=0.00, mfg=99.74 ] C18 H32 N2 O3 + 324.2413 1.6841764 49.87 (347.2302, 1852.57)(348.2338, 817.31)(325.2486, 53644.11)(326.252, 11430.02)(327.2533, 1343.79) FindByMolecularFeature C18 H32 N2 O3 17 C19 H39 N O4 [ C19 H39 N O4, overall=42.02, db=0.00, mfg=84.05 ] C19 H39 N O4 + 345.2879 1.095353 42.02 (368.2783, 950.4)(346.2951, 9533.9)(347.2994, 2032.8)(363.3254, 586.61) FindByMolecularFeature C19 H39 N O4 17 C31 H58 N15 O3 [ C31 H58 N15 O3, overall=35.25, db=0.00, mfg=70.50 ] C31 H58 N15 O3 + 688.4845 5.0537653 35.25 (689.4918, 2994.85)(690.4976, 1054.29) FindByMolecularFeature C31 H58 N15 O3 17 C31 H59 N8 O12 [ C31 H59 N8 O12, overall=49.68, db=0.00, mfg=99.36 ] C31 H59 N8 O12 + 735.425 5.2459407 49.68 (736.4323, 30593.98)(737.4359, 11379.39)(738.4372, 3007.84)(739.4424, 213.99) FindByMolecularFeature C31 H59 N8 O12 17 C36 H58 N7 O3 [ C36 H58 N7 O3, overall=35.39, db=0.00, mfg=70.79 ] C36 H58 N7 O3 + 636.4612 4.7281766 35.39 (637.4684, 3943.62)(638.4697, 1699.45) FindByMolecularFeature C36 H58 N7 O3 17 C38 H56 N11 [ C38 H56 N11, overall=36.03, db=0.00, mfg=72.05 ] C38 H56 N11 + 666.4708 4.9652357 36.03 (667.4789, 2919.23)(668.4811, 1226.72) FindByMolecularFeature C38 H56 N11 17 C38 H73 N11 [ C38 H73 N11, overall=48.93, db=0.00, mfg=97.87 ] C38 H73 N11 + 683.6055 1.0245882 48.93 (684.6127, 9033.24)(685.616, 4325.9)(686.6177, 1147.28) FindByMolecularFeature C38 H73 N11 17 D-?-Hydroxyglutaric acid D-?-Hydroxyglutaric acid [ C5 H8 O5, overall=57.41, db=57.41, CAS ID=103404-90-6, METLIN ID=45075 ] 103404-90-6 D-?-Hydroxyglutaric acid + 148.0375 1.0508823 57.41 (149.0452, 18851.57)(150.046, 2774.48)(151.0443, 1345.29)(297.0828, 70976.29)(298.0837, 19203.26)(299.081, 12441.81)(300.081, 2713.3) FindByMolecularFeature C5 H8 O5 17 DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] +1.1175295 DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] [ C45 H76 O5, overall=87.57, db=87.57, Lipid ID=LMGL02010246, METLIN ID=36788 ] DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] +1.1175295 + 696.5717 1.1175295 87.57 (719.5609, 6920.07)(720.564, 3001.15)(721.5679, 602.02)(697.5786, 1523.21)(698.5781, 990.79)(714.6059, 70463.85)(715.6089, 30374.13)(716.612, 7936.45)(717.6148, 1529.64) FindByMolecularFeature C45 H76 O5 17 LMGL02010246 Dihydroxycarteolol M2 +3.5043528 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.05, db=83.05, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +3.5043528 + 324.1686 3.5043528 83.05 (347.1579, 3867.14)(348.1631, 972.23)(325.1759, 9120.82)(326.1791, 1961.07) FindByMolecularFeature C16 H24 N2 O5 17 L-O-Methylthreonine L-O-Methylthreonine [ C5 H11 N O3, overall=97.36, db=97.36, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine + 133.0736 6.6881175 97.36 (156.0641, 659.65)(134.081, 35592.9)(135.0844, 2654.85)(136.0889, 862.3) FindByMolecularFeature C5 H11 N O3 17 L-Urobilin +1.5038234 L-Urobilin [ C33 H46 N4 O6, overall=99.62, db=99.62, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +1.5038234 + 594.3417 1.5038234 99.62 C05793 (617.3307, 13330.48)(618.3338, 4679.04)(619.3345, 1509.03)(595.3495, 380513.44)(596.3524, 145372.36)(597.3551, 30465.39)(598.3586, 4733.75)(599.3606, 423.46) FindByMolecularFeature C33 H46 N4 O6 17 HMDB04159 Lys Ser Arg Lys Ser Arg [ C15 H31 N7 O5, overall=52.66, db=52.66, METLIN ID=16224 ] Lys Ser Arg + 389.2413 4.616118 52.66 (390.2483, 4316.21)(391.2497, 1481.07) FindByMolecularFeature C15 H31 N7 O5 17 MG(20:1(11Z)/0:0/0:0) MG(20:1(11Z)/0:0/0:0) [ C23 H44 O4, overall=98.65, db=98.65, METLIN ID=62355, HMP ID=HMDB11573 ] MG(20:1(11Z)/0:0/0:0) + 401.3504 4.306647 98.65 (402.3576, 22040.34)(403.3612, 6000.94)(404.363, 1299.87) FindByMolecularFeature C23 H44 O4 17 HMDB11573 N1,N12-Diacetylspermine N1,N12-Diacetylspermine [ C14 H30 N4 O2, overall=99.53, db=99.53, CAS ID=61345-83-3, KEGG ID=C03413, METLIN ID=6525, HMP ID=HMDB02172 ] 61345-83-3 N1,N12-Diacetylspermine + 286.237 9.388353 99.53 C03413 (287.2443, 98031.13)(288.2476, 16403.95)(289.2501, 1517.46) FindByMolecularFeature C14 H30 N4 O2 17 HMDB02172 N2-Acetyl-L-aminoadipate N2-Acetyl-L-aminoadipate [ C8 H13 N O5, overall=98.17, db=98.17, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] N2-Acetyl-L-aminoadipate + 203.0796 6.238411 98.17 C12986 (226.0692, 351131.72)(227.0721, 33001.66)(228.0748, 4841.25)(229.0805, 632.13)(429.1471, 18853.08)(430.1503, 3975.59)(204.087, 80855.3)(205.0906, 8325.69)(206.096, 1972.0) FindByMolecularFeature C8 H13 N O5 17 N8-Acetylspermidine +8.93847 N8-Acetylspermidine [ C9 H21 N3 O, overall=87.49, db=87.49, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ] 34450-15-2 N8-Acetylspermidine +8.93847 + 187.1686 8.93847 87.49 C01029 (188.1759, 54761.75)(189.1788, 5626.98) FindByMolecularFeature C9 H21 N3 O 17 N-D-Ribosylpurine N-D-Ribosylpurine [ C10 H12 N4 O4, overall=82.59, db=82.59, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine + 252.0865 3.0400004 82.59 C15586 (275.0754, 14192.96)(276.0792, 2117.79)(527.1607, 2586.03)(253.0935, 10725.01)(254.0978, 1768.29)(505.1786, 12286.28)(506.1825, 2878.56)(507.1839, 793.77) FindByMolecularFeature C10 H12 N4 O4 17 TG(8:0/8:0/8:0) TG(8:0/8:0/8:0) [ C27 H50 O6, overall=77.74, db=77.74, KEGG ID=C13044, METLIN ID=62029, HMP ID=HMDB11187 ] TG(8:0/8:0/8:0) + 487.3874 1.0387647 77.74 C13044 (488.3944, 6360.34)(489.3983, 2099.47) FindByMolecularFeature C27 H50 O6 17 HMDB11187 ?methasone valerate ?methasone valerate [ C27 H37 F O6, overall=85.28, db=85.28, CAS ID=2152-44-5, METLIN ID=3937 ] 2152-44-5 ?methasone valerate + 493.2858 3.6741874 85.28 (494.2929, 10983.28)(495.2968, 3500.49)(496.2949, 1162.98) FindByMolecularFeature C27 H37 F O6 16 14-Fluoro-11Z-tetradecenyl acetate 14-Fluoro-11Z-tetradecenyl acetate [ C16 H29 F O2, overall=75.18, db=75.18, Lipid ID=LMFA05000378, METLIN ID=46329 ] 14-Fluoro-11Z-tetradecenyl acetate + 272.2147 1.0871251 75.18 (295.2048, 11291.37)(296.2115, 2146.51)(273.2212, 6214.58)(274.2278, 1974.53) FindByMolecularFeature C16 H29 F O2 16 LMFA05000378 1517.7036@5.6935625 1517.7036@5.6935625 + 1517.7036 5.6935625 (1518.7126, 2150.2)(1519.713, 1108.98) FindByMolecularFeature 16 1-Aminocyclohexanecarboxylic acid +4.9695625 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.77, db=87.77, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +4.9695625 + 143.0947 4.9695625 87.77 (144.102, 193742.75)(145.1051, 14924.71) FindByMolecularFeature C7 H13 N O2 16 HMDB02279 2'-Deoxymugineic acid 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=98.07, db=98.07, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid + 304.1271 6.0716867 98.07 C15485 (327.1157, 638.13)(305.1343, 21062.43)(306.1383, 3234.23)(307.1379, 725.56) FindByMolecularFeature C12 H20 N2 O7 16 2-tetracosanamidoethanesulfonic acid 2-tetracosanamidoethanesulfonic acid [ C26 H53 N O4 S, overall=43.70, db=43.70, CAS ID=807370-75-8, METLIN ID=3736 ] 807370-75-8 2-tetracosanamidoethanesulfonic acid + 475.3691 1.108375 43.7 (476.3768, 2344.23)(477.3869, 1041.2) FindByMolecularFeature C26 H53 N O4 S 16 3,6-dioxo-decanoic acid 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=63.66, db=63.66, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid + 217.1319 1.207625 63.66 (218.1392, 4773.62)(219.1377, 559.94)(220.141, 573.05) FindByMolecularFeature C10 H16 O4 16 LMFA01060079 3-Buten-1-amine 3-Buten-1-amine [ C4 H9 N, overall=85.52, db=85.52, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine + 71.0734 8.513562 85.52 C12244 (72.0806, 61189.88)(73.084, 2659.23)(89.1073, 76657.03)(90.11, 5968.69) FindByMolecularFeature C4 H9 N 16 4-Guanidino-1-butanol 4-Guanidino-1-butanol [ C5 H13 N3 O, overall=87.32, db=87.32, KEGG ID=C17146, METLIN ID=71589 ] 4-Guanidino-1-butanol + 131.1056 5.4043746 87.32 C17146 (285.1986, 916.21)(132.1129, 74934.61)(133.1158, 4475.85) FindByMolecularFeature C5 H13 N3 O 16 5?-Androstan-3?,17?-Diol 5?-Androstan-3?,17?-Diol [ C19 H32 O2, overall=71.76, db=71.76, CAS ID=, METLIN ID=43953 ] 5?-Androstan-3?,17?-Diol + 292.2402 1.081375 71.76 (315.2259, 818.16)(293.2476, 10433.17)(294.2496, 3057.66)(310.2726, 1705.2) FindByMolecularFeature C19 H32 O2 16 6-methyltetrahydropterin 6-methyltetrahydropterin [ C7 H11 N5 O, overall=56.99, db=56.99, CAS ID=942-41-6, METLIN ID=6572, HMP ID=HMDB02249 ] 942-41-6 6-methyltetrahydropterin + 181.0978 2.784 56.99 (182.1047, 9842.45)(183.1083, 2078.29)(184.0973, 2254.68)(380.2302, 790.82) FindByMolecularFeature C7 H11 N5 O 16 HMDB02249 8-Hydroxyadenine 8-Hydroxyadenine [ C5 H5 N5 O, overall=80.65, db=80.65, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine + 151.0497 3.8728752 80.65 (152.057, 26533.52)(153.0645, 1860.35)(154.0518, 862.47) FindByMolecularFeature C5 H5 N5 O 16 HMDB00542 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=98.14, db=98.14, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid + 346.2363 1.3774376 98.14 (369.2249, 12612.1)(370.229, 2994.77)(371.2394, 578.98)(347.2427, 34313.35)(348.2464, 7383.6)(349.2478, 1829.65)(364.2696, 14364.43)(365.272, 3289.6)(366.2729, 887.33) FindByMolecularFeature C18 H34 O6 16 LMFA01040012 all-trans-hexaprenyl diphosphate +4.4986877 all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=91.43, db=91.43, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate +4.4986877 + 603.3459 4.4986877 91.43 C01230 (604.3537, 18962.5)(605.3573, 5584.15)(606.3584, 1949.27) FindByMolecularFeature C30 H52 O7 P2 16 LMPR03030005 Axisothiocyanate 3 +1.12825 Axisothiocyanate 3 [ C16 H25 N S, overall=68.54, db=68.54, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ] 59633-81-7 Axisothiocyanate 3 +1.12825 + 263.1738 1.12825 68.54 C17007 (286.1627, 708.46)(264.181, 7178.81)(265.1841, 1413.5)(266.1752, 700.92) FindByMolecularFeature C16 H25 N S 16 C12 H20 O5 [ C12 H20 O5, overall=41.80, db=0.00, mfg=83.60 ] C12 H20 O5 + 244.1319 1.6451875 41.8 (267.1214, 4290.28)(268.1239, 565.13)(269.1305, 874.84)(245.1387, 10717.74)(246.143, 1620.81)(262.1655, 2980.96)(263.1663, 1308.24) FindByMolecularFeature C12 H20 O5 16 C14 H35 N4 S2 [ C14 H35 N4 S2, overall=38.55, db=0.00, mfg=77.11 ] C14 H35 N4 S2 + 323.2325 1.26275 38.55 (346.2248, 758.31)(324.2384, 4727.69)(325.2412, 1342.9)(326.238, 847.92)(341.2677, 1359.85) FindByMolecularFeature C14 H35 N4 S2 16 C15 H34 N3 O3 [ C15 H34 N3 O3, overall=23.79, db=0.00, mfg=47.58 ] C15 H34 N3 O3 + 304.2612 1.16925 23.79 (305.2674, 2309.02)(322.2951, 5144.27)(323.2972, 1663.98)(324.2797, 4403.18) FindByMolecularFeature C15 H34 N3 O3 16 C16 H39 N4 O S2 [ C16 H39 N4 O S2, overall=35.77, db=0.00, mfg=71.54 ] C16 H39 N4 O S2 + 367.2571 1.2041875 35.77 (368.2646, 3933.43)(369.265, 1461.46)(370.2627, 918.73) FindByMolecularFeature C16 H39 N4 O S2 16 C18 H14 N O3 S2 [ C18 H14 N O3 S2, overall=34.96, db=0.00, mfg=69.92 ] C18 H14 N O3 S2 + 356.0434 1.1019374 34.96 (357.0503, 8432.19)(358.0501, 2981.99)(359.0468, 1880.3) FindByMolecularFeature C18 H14 N O3 S2 16 C19 H47 N16 O8 [ C19 H47 N16 O8, overall=48.01, db=0.00, mfg=96.02 ] C19 H47 N16 O8 + 627.3756 6.954313 48.01 (628.3829, 57340.16)(629.3861, 14056.08)(630.3894, 1337.97) FindByMolecularFeature C19 H47 N16 O8 16 C22 H26 N11 O3 S2 [ C22 H26 N11 O3 S2, overall=43.40, db=0.00, mfg=86.80 ] C22 H26 N11 O3 S2 + 556.1672 1.0386873 43.4 (557.175, 26571.59)(558.1731, 9383.27)(559.172, 3492.83)(560.1669, 825.76) FindByMolecularFeature C22 H26 N11 O3 S2 16 C27 H47 N8 O [ C27 H47 N8 O, overall=40.36, db=0.00, mfg=80.73 ] C27 H47 N8 O + 499.3871 1.0895 40.36 (500.3943, 14335.96)(501.3978, 4629.15) FindByMolecularFeature C27 H47 N8 O 16 C30 H56 N15 O2 [ C30 H56 N15 O2, overall=36.93, db=0.00, mfg=73.87 ] C30 H56 N15 O2 + 658.4746 4.820875 36.93 (659.4816, 4125.06)(660.4862, 1443.11) FindByMolecularFeature C30 H56 N15 O2 16 C33 H28 N26 S2 [ C33 H28 N26 S2, overall=41.83, db=0.00, mfg=83.66 ] C33 H28 N26 S2 + 852.2418 1.016875 41.83 (853.2504, 43030.03)(854.2483, 22177.84)(855.2469, 10127.2)(856.2426, 4463.91)(857.233, 1633.04) FindByMolecularFeature C33 H28 N26 S2 16 C43 H22 Cl N3 O [ C43 H22 Cl N3 O, overall=39.85, db=0.00, mfg=79.69 ] C43 H22 Cl N3 O + 631.1495 1.0689375 39.85 (632.1545, 3815.67)(633.1539, 2299.36)(634.1516, 1564.51)(635.1494, 598.62) FindByMolecularFeature C43 H22 Cl N3 O 16 C7 H10 [ C7 H10, overall=43.05, db=0.00, mfg=86.10 ] C7 H10 + 94.0781 1.142875 43.05 (95.0855, 13641.74)(96.0879, 1109.41)(189.1613, 712.73) FindByMolecularFeature C7 H10 16 Diethylstilbestrol diphosphate Diethylstilbestrol diphosphate [ C18 H22 O8 P2, overall=49.92, db=49.92, CAS ID=522-40-7, KEGG ID=C08145, METLIN ID=607 ] 522-40-7 Diethylstilbestrol diphosphate + 428.0814 1.040125 49.92 C08145 (429.0885, 7873.28)(430.0893, 3614.24)(431.0789, 3258.8) FindByMolecularFeature C18 H22 O8 P2 16 Docosahexaenoyl Serotonin Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=55.40, db=55.40, CAS ID=283601-58-1, METLIN ID=62951 ] 283601-58-1 Docosahexaenoyl Serotonin + 508.3052 6.1813126 55.4 (509.3117, 14446.74)(510.3159, 2729.17) FindByMolecularFeature C32 H42 N2 O2 16 ent-Corey PG-Lactone Diol ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=73.84, db=73.84, METLIN ID=64780 ] ent-Corey PG-Lactone Diol + 268.1679 1.3035 73.84 (269.1757, 3627.45)(270.1743, 726.65)(286.2015, 2053.98)(554.3689, 1065.36)(555.362, 530.81)(556.382, 628.71)(537.3469, 979.49) FindByMolecularFeature C15 H24 O4 16 I-Urobilin I-Urobilin [ C33 H42 N4 O6, overall=91.87, db=91.87, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin + 590.309 1.1900002 91.87 C05794 (613.2987, 723.88)(591.316, 31113.39)(592.32, 10017.87)(593.3236, 2490.86) FindByMolecularFeature C33 H42 N4 O6 16 HMDB04160 L-Dopa L-Dopa [ C9 H11 N O4, overall=97.36, db=97.36, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ] 59-92-7 L-Dopa + 214.0957 2.780875 97.36 C00355 (215.103, 50490.82)(216.1069, 5228.6)(217.1071, 991.59) FindByMolecularFeature C9 H11 N O4 16 HMDB00181 Nafoxidine Nafoxidine [ C29 H31 N O2, overall=43.72, db=43.72, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine + 442.2654 5.7063756 43.72 C14212 (443.2725, 14725.45)(444.2759, 2353.76) FindByMolecularFeature C29 H31 N O2 16 N-methyl hexanamide N-methyl hexanamide [ C7 H15 N O, overall=80.63, db=80.63, Lipid ID=LMFA08020142, METLIN ID=75523 ] N-methyl hexanamide + 146.1418 8.942374 80.63 (147.1491, 7158.16)(148.1528, 926.11) FindByMolecularFeature C7 H15 N O 16 LMFA08020142 Pro Arg Asn Pro Arg Asn [ C15 H27 N7 O5, overall=63.83, db=63.83, METLIN ID=17245 ] Pro Arg Asn + 385.2067 1.1016248 63.83 (386.2139, 3649.14)(387.2154, 2173.08)(388.217, 1416.39) FindByMolecularFeature C15 H27 N7 O5 16 Remikiren Remikiren [ C33 H50 N4 O6 S, overall=78.60, db=78.60, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren + 647.3722 4.2962503 78.6 C07465 (648.3793, 7540.3)(649.383, 1986.46)(650.3887, 538.52) FindByMolecularFeature C33 H50 N4 O6 S 16 Ribonic acid Ribonic acid [ C5 H10 O6, overall=71.86, db=71.86, Lipid ID=LMFA01050411, CAS ID=17812-24-7, KEGG ID=C01685, METLIN ID=3290, HMP ID=HMDB00867 ] 17812-24-7 Ribonic acid + 166.0484 1.049875 71.86 C01685 (167.0555, 16849.04)(168.0586, 2576.8)(169.0566, 1469.05) FindByMolecularFeature C5 H10 O6 16 HMDB00867 LMFA01050411 Tauroursocholic acid +3.881875 Tauroursocholic acid [ C26 H45 N O7 S, overall=78.55, db=78.55, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +3.881875 + 515.2939 3.881875 78.55 (516.3012, 36720.46)(517.3044, 9097.49)(518.3092, 2406.18)(519.3062, 235.23) FindByMolecularFeature C26 H45 N O7 S 16 LMST05040014 (2R)-2-Hydroxy-2-methylbutanenitrile +1.9082668 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=99.59, db=99.59, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +1.9082668 + 99.0684 1.9082668 99.59 C18796 (100.0757, 88246.09)(101.0792, 5652.82)(102.0795, 600.61) FindByMolecularFeature C5 H9 N O 15 1219.3354@1.0075334 1219.3354@1.0075334 + 1219.3354 1.0075334 (1220.3428, 6978.01)(1221.3438, 7679.02)(1222.3427, 8602.86)(1223.342, 5647.47)(1224.3401, 3925.68)(1225.3395, 2357.53)(1226.336, 1048.78) FindByMolecularFeature 15 2'-Deoxymugineic acid +6.1390667 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=98.56, db=98.56, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid +6.1390667 + 304.1273 6.1390667 98.56 C15485 (327.1164, 2612.35)(305.1345, 29183.95)(306.1376, 3627.9)(307.1413, 852.67) FindByMolecularFeature C12 H20 N2 O7 15 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=91.53, db=91.53, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol + 167.1061 5.009001 91.53 C10916 (168.1133, 74734.04)(169.1165, 6696.03)(170.1278, 2048.97) FindByMolecularFeature C8 H13 N3 O 15 2-Methylpyridine 2-Methylpyridine [ C6 H7 N, overall=99.88, db=99.88, CAS ID=109-06-8, KEGG ID=C14447, METLIN ID=70069 ] 109-06-8 2-Methylpyridine + 93.0577 5.7421327 99.88 C14447 (94.0652, 643993.5)(95.0683, 47439.85)(96.0724, 1745.97) FindByMolecularFeature C6 H7 N 15 3-Deoxyguanosine 3-Deoxyguanosine [ C10 H13 N5 O4, overall=86.12, db=86.12, CAS ID=3608-58-0, METLIN ID=4149 ] 3608-58-0 3-Deoxyguanosine + 267.0971 3.8767998 86.12 (290.0861, 9014.81)(291.0892, 1321.6)(268.1043, 22919.64)(269.1074, 2972.1) FindByMolecularFeature C10 H13 N5 O4 15 3R-hydroxy-tetradecanoic acid 3R-hydroxy-tetradecanoic acid [ C14 H28 O3, overall=80.97, db=80.97, METLIN ID=35675 ] 3R-hydroxy-tetradecanoic acid + 244.2027 1.3156667 80.97 (267.1953, 3423.43)(268.2001, 957.93)(245.2114, 7381.73)(246.2155, 1457.77) FindByMolecularFeature C14 H28 O3 15 4-Oxovalproic acid +6.3677998 4-Oxovalproic acid [ C8 H14 O3, overall=99.23, db=99.23, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +6.3677998 + 175.1209 6.3677998 99.23 C16655 (176.1282, 118344.25)(177.1318, 11934.57)(178.1329, 1939.43)(351.2511, 708.03) FindByMolecularFeature C8 H14 O3 15 6-O-Methylguanine 6-O-Methylguanine [ C6 H7 N5 O, overall=92.66, db=92.66, CAS ID=20535-83-5, METLIN ID=64619 ] 20535-83-5 6-O-Methylguanine + 165.0653 3.8748665 92.66 (188.0551, 1318.3)(166.0728, 115540.59)(167.0769, 10045.1)(168.0772, 849.43) FindByMolecularFeature C6 H7 N5 O 15 Atraton Atraton [ C9 H17 N5 O, overall=61.90, db=61.90, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ] 1610-17-9 Atraton + 233.1267 6.6391344 61.9 C19098 (234.134, 2350.77)(235.1362, 750.85)(236.1276, 511.28) FindByMolecularFeature C9 H17 N5 O 15 B-(4-Fluorobenzoyl)propionic acid +7.5972004 B-(4-Fluorobenzoyl)propionic acid [ C10 H9 F O3, overall=83.69, db=83.69, CAS ID=366-77-8, METLIN ID=1287 ] 366-77-8 B-(4-Fluorobenzoyl)propionic acid +7.5972004 + 218.0361 7.5972004 83.69 (219.0434, 11505.41)(220.0455, 1318.33) FindByMolecularFeature C10 H9 F O3 15 Bicalutamide Bicalutamide [ C18 H14 F4 N2 O4 S, overall=61.69, db=61.69, CAS ID=90357-06-5, KEGG ID=C08160, METLIN ID=557 ] 90357-06-5 Bicalutamide + 430.0611 1.0864666 61.69 C08160 (431.0686, 7580.91)(432.0688, 2959.8)(433.0651, 2154.13) FindByMolecularFeature C18 H14 F4 N2 O4 S 15 Bullatacinone Bullatacinone [ C37 H66 O7, overall=40.56, db=40.56, CAS ID=123012-00-0, KEGG ID=C08470, METLIN ID=67001 ] 123012-00-0 Bullatacinone + 644.4587 4.8644004 40.56 C08470 (645.4666, 2780.34)(646.4659, 1168.33) FindByMolecularFeature C37 H66 O7 15 C11 H11 N5 O [ C11 H11 N5 O, overall=39.84, db=0.00, mfg=79.68 ] C11 H11 N5 O + 229.0957 2.8344002 39.84 (252.0859, 910.43)(230.1028, 10228.7)(231.1071, 1703.61) FindByMolecularFeature C11 H11 N5 O 15 C17 H24 N2 O4 [ C17 H24 N2 O4, overall=49.32, db=0.00, mfg=98.63 ] C17 H24 N2 O4 + 320.1737 1.8541334 49.32 (343.1625, 4439.89)(344.1648, 1228.57)(345.1496, 946.0)(663.3364, 2339.08)(664.3391, 1211.23)(321.181, 58254.41)(322.1842, 12541.12)(323.1894, 1526.51)(641.3534, 9830.36)(642.358, 3572.53)(643.3562, 776.52) FindByMolecularFeature C17 H24 N2 O4 15 C20 H39 N4 [ C20 H39 N4, overall=41.77, db=0.00, mfg=83.54 ] C20 H39 N4 + 335.3178 1.1846668 41.77 (358.299, 810.45)(336.325, 20705.67)(337.3279, 5464.43) FindByMolecularFeature C20 H39 N4 15 C23 H37 N S [ C23 H37 N S, overall=36.77, db=0.00, mfg=73.54 ] C23 H37 N S + 359.2663 1.075 36.77 (360.2743, 8409.28)(361.2763, 2571.46)(362.2669, 1323.56)(377.3029, 1299.09) FindByMolecularFeature C23 H37 N S 15 C24 H49 N O13 [ C24 H49 N O13, overall=49.67, db=0.00, mfg=99.33 ] C24 H49 N O13 + 559.3202 4.157867 49.67 (560.3274, 32089.39)(561.3304, 8476.13)(562.3334, 2205.43)(563.3345, 415.17) FindByMolecularFeature C24 H49 N O13 15 C29 H57 N O2 S2 [ C29 H57 N O2 S2, overall=43.69, db=0.00, mfg=87.37 ] C29 H57 N O2 S2 + 515.3822 1.1456 43.69 (516.3893, 13014.84)(517.3929, 4180.32)(518.4005, 1925.64) FindByMolecularFeature C29 H57 N O2 S2 15 C32 H57 N4 S [ C32 H57 N4 S, overall=34.84, db=0.00, mfg=69.69 ] C32 H57 N4 S + 529.434 1.1052667 34.84 (530.4406, 8115.42)(531.4424, 2650.6)(532.4263, 1807.27) FindByMolecularFeature C32 H57 N4 S 15 C36 H56 N4 O3 [ C36 H56 N4 O3, overall=37.28, db=0.00, mfg=74.55 ] C36 H56 N4 O3 + 592.4351 4.4074664 37.28 (593.4424, 2988.76)(594.4462, 1152.72) FindByMolecularFeature C36 H56 N4 O3 15 C6 H16 N3 O3 [ C6 H16 N3 O3, overall=31.82, db=0.00, mfg=63.65 ] C6 H16 N3 O3 + 178.1204 1.3716667 31.82 (179.128, 4962.02)(180.133, 1062.14)(181.1227, 979.52)(196.1523, 2594.54)(197.1561, 484.92) FindByMolecularFeature C6 H16 N3 O3 15 C7 H17 N O3 [ C7 H17 N O3, overall=41.14, db=0.00, mfg=82.28 ] C7 H17 N O3 + 163.1208 6.0869994 41.14 (186.1132, 855.91)(164.128, 10731.33)(165.1314, 903.16)(166.1275, 698.75) FindByMolecularFeature C7 H17 N O3 15 Carmamycin A Carmamycin A [ C25 H45 N3 O6 S, overall=49.21, db=49.21, METLIN ID=65481 ] Carmamycin A + 532.3332 6.485866 49.21 (533.3402, 6064.42)(534.3423, 1206.3) FindByMolecularFeature C25 H45 N3 O6 S 15 Cymoxanil Cymoxanil [ C7 H10 N4 O3, overall=77.44, db=77.44, CAS ID=57966-95-7, KEGG ID=C18498, METLIN ID=72304 ] 57966-95-7 Cymoxanil + 198.076 3.1047332 77.44 C18498 (221.0656, 2055.11)(222.0759, 597.57)(419.1381, 877.08)(199.0831, 30878.58)(200.0884, 2833.07) FindByMolecularFeature C7 H10 N4 O3 15 Diphenylcarbazide Diphenylcarbazide [ C13 H14 N4 O, overall=42.45, db=42.45, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide + 242.1164 1.0828665 42.45 C11232 (243.1229, 3941.77)(260.1498, 2161.14) FindByMolecularFeature C13 H14 N4 O 15 DMPO +1.6536001 DMPO [ C6 H11 N O, overall=99.73, db=99.73, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO +1.6536001 + 113.0839 1.6536001 99.73 (114.0913, 165770.98)(115.0947, 10925.86)(116.0997, 1074.36) FindByMolecularFeature C6 H11 N O 15 Heptaminol Heptaminol [ C8 H19 N O, overall=87.55, db=87.55, CAS ID=543-15-7, METLIN ID=44338 ] 543-15-7 Heptaminol + 145.1467 6.0512004 87.55 (146.154, 46913.0)(147.1574, 4726.56) FindByMolecularFeature C8 H19 N O 15 L-Homotyrosine +6.744867 L-Homotyrosine [ C10 H13 N O3, overall=98.75, db=98.75, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +6.744867 + 195.09 6.744867 98.75 C18622 (218.0783, 847.55)(196.0973, 313671.47)(197.1003, 35684.73)(198.1044, 3459.06) FindByMolecularFeature C10 H13 N O3 15 L-isoleucyl-L-proline +6.6362667 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=84.58, db=84.58, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +6.6362667 + 228.1479 6.6362667 84.58 (229.1546, 21259.86)(230.1585, 3218.93) FindByMolecularFeature C11 H20 N2 O3 15 HMDB11174 Mequitazine Mequitazine [ C20 H22 N2 S, overall=58.72, db=58.72, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine + 322.1532 2.9365335 58.72 C12755 (345.1421, 5690.53)(323.1601, 39768.54)(324.1637, 8494.05)(645.3143, 2015.11)(646.3166, 1598.74)(647.3191, 933.73) FindByMolecularFeature C20 H22 N2 S 15 Militarinone A Militarinone A [ C26 H37 N O6, overall=52.14, db=52.14, KEGG ID=C12333, METLIN ID=69433 ] Militarinone A + 459.2626 1.0910666 52.14 C12333 (460.2731, 6643.35)(461.2741, 2027.03)(462.2808, 1293.59) FindByMolecularFeature C26 H37 N O6 15 Muscimol Muscimol [ C4 H6 N2 O2, overall=98.94, db=98.94, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ] 2763-96-4 Muscimol + 114.043 2.1568 98.94 C08311 (115.0503, 32075.15)(116.0531, 1404.24)(117.0549, 544.44) FindByMolecularFeature C4 H6 N2 O2 15 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=64.67, db=64.67, Lipid ID=LMFA08020053, METLIN ID=36721 ] N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine + 486.2918 6.057066 64.67 (487.2991, 13459.9)(488.3025, 2520.45) FindByMolecularFeature C28 H42 N2 O3 S 15 LMFA08020053 N-isovalerylglycine N-isovalerylglycine [ C7 H13 N O3, overall=87.39, db=87.39, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine + 159.0897 2.1927335 87.39 (160.0969, 26614.91)(161.1003, 2350.73) FindByMolecularFeature C7 H13 N O3 15 N-oleoyl GABA N-oleoyl GABA [ C22 H41 N O3, overall=76.58, db=76.58, Lipid ID=LMFA08020104, METLIN ID=75486 ] N-oleoyl GABA + 367.3085 1.141 76.58 (368.3156, 6027.63)(369.3188, 1874.28) FindByMolecularFeature C22 H41 N O3 15 LMFA08020104 Ophiopogonin B Ophiopogonin B [ C39 H62 O12, overall=66.73, db=66.73, CAS ID=38971-41-4, KEGG ID=C17038, METLIN ID=71516 ] 38971-41-4 Ophiopogonin B + 739.4561 5.5292664 66.73 C17038 (740.4631, 15395.94)(741.4665, 5199.11)(742.4699, 1414.16) FindByMolecularFeature C39 H62 O12 15 Pilosine Pilosine [ C16 H18 N2 O3, overall=98.87, db=98.87, CAS ID=13640-28-3, KEGG ID=C10610, METLIN ID=68426 ] 13640-28-3 Pilosine + 286.1318 1.2093999 98.87 C10610 (287.139, 25220.66)(288.1426, 4773.35)(289.1446, 952.05)(573.2688, 644.34) FindByMolecularFeature C16 H18 N2 O3 15 Piperidione +2.718 Piperidione [ C9 H15 N O2, overall=98.44, db=98.44, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ] 77-03-2 Piperidione +2.718 + 186.1372 2.718 98.44 C17730 (187.1446, 167418.73)(188.1478, 18196.57)(189.1503, 1622.27) FindByMolecularFeature C9 H15 N O2 15 PS(O-20:0/0:0) PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=56.39, db=56.39, Lipid ID=LMGP03060001, METLIN ID=78861 ] PS(O-20:0/0:0) + 561.3362 6.5535336 56.39 (562.3433, 43078.75)(563.3466, 7873.68)(564.3506, 841.8) FindByMolecularFeature C26 H54 N O8 P 15 LMGP03060001 Rubraflavone C Rubraflavone C [ C30 H34 O6, overall=62.09, db=62.09, Lipid ID=LMPK12110900, METLIN ID=49328 ] Rubraflavone C + 245.1199 9.347866 62.09 (246.1281, 2122.89)(247.1282, 914.19)(491.2462, 7449.8)(492.2484, 1912.51)(493.2468, 1016.44) FindByMolecularFeature C30 H34 O6 15 LMPK12110900 Solanidine Solanidine [ C27 H43 N O, overall=86.07, db=86.07, Lipid ID=LMST01150007, KEGG ID=C06543, METLIN ID=41808 ] Solanidine + 397.3339 4.241467 86.07 C06543 (398.3413, 58201.11)(399.3444, 16660.33)(400.3549, 5111.54)(401.3592, 1107.66) FindByMolecularFeature C27 H43 N O 15 LMST01150007 Tauroursocholic acid +3.9862664 Tauroursocholic acid [ C26 H45 N O7 S, overall=77.03, db=77.03, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +3.9862664 + 515.2937 3.9862664 77.03 (516.3015, 14323.51)(517.3047, 3510.68)(518.3079, 1224.11) FindByMolecularFeature C26 H45 N O7 S 15 LMST05040014 Trichostatin A +1.3358667 Trichostatin A [ C17 H22 N2 O3, overall=76.00, db=76.00, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +1.3358667 + 302.1627 1.3358667 76 (303.1703, 17297.98)(304.1725, 3566.62)(305.1802, 2021.38)(320.2007, 913.41) FindByMolecularFeature C17 H22 N2 O3 15 LMPK01000055 Val Lys Val Lys [ C11 H23 N3 O3, overall=99.50, db=99.50, METLIN ID=23854 ] Val Lys + 245.174 9.259067 99.5 (246.1814, 63455.28)(247.1845, 9069.26)(248.1862, 1088.68) FindByMolecularFeature C11 H23 N3 O3 15 (2R)-2-Hydroxy-2-methylbutanenitrile +1.5564287 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=85.50, db=85.50, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +1.5564287 + 99.0683 1.5564287 85.5 C18796 (100.0756, 15851.6)(101.0786, 1347.56) FindByMolecularFeature C5 H9 N O 14 (5-Phenyl-1,2,4-triazol-3-yl)urea (5-Phenyl-1,2,4-triazol-3-yl)urea [ C9 H9 N5 O, overall=76.99, db=76.99, KEGG ID=C15383, METLIN ID=70853 ] (5-Phenyl-1,2,4-triazol-3-yl)urea + 203.0801 3.3444288 76.99 C15383 (204.0872, 9908.6)(205.0924, 1425.94) FindByMolecularFeature C9 H9 N5 O 14 1381.7291@5.6907144 1381.7291@5.6907144 + 1381.7291 5.6907144 (1382.7357, 3572.72)(1383.7397, 874.09) FindByMolecularFeature 14 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol [ C18 H18 N2 O2, overall=82.40, db=82.40, CAS ID=1038-81-9, KEGG ID=C15193, METLIN ID=70682 ] 1038-81-9 2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol + 294.1377 1.3210001 82.4 C15193 (295.1447, 9470.24)(296.1488, 2044.82) FindByMolecularFeature C18 H18 N2 O2 14 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=80.68, db=80.68, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone + 388.1158 1.2432144 80.68 (411.1055, 1201.75)(389.1227, 10350.35)(390.127, 2517.4) FindByMolecularFeature C20 H20 O8 14 LMPK12111611 2-hydroxy-4- (methylthio) butyric acid 2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=97.51, db=97.51, CAS ID=4857-44-7, METLIN ID=44706 ] 4857-44-7 2-hydroxy-4- (methylthio) butyric acid + 150.0352 3.403857 97.51 (173.0243, 3011.41)(151.0425, 16695.73)(152.0454, 1494.81)(153.0392, 1048.86) FindByMolecularFeature C5 H10 O3 S 14 2-oxo-docosanoic acid +3.9759285 2-oxo-docosanoic acid [ C22 H42 O3, overall=70.16, db=70.16, METLIN ID=35830 ] 2-oxo-docosanoic acid +3.9759285 + 371.3397 3.9759285 70.16 (372.3475, 4803.68)(373.3496, 1651.1) FindByMolecularFeature C22 H42 O3 14 3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one 3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one [ C26 H44 O4, overall=91.27, db=91.27, Lipid ID=LMST04020001, METLIN ID=84749 ] 3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one + 437.3502 1.3364285 91.27 (438.3575, 11606.36)(439.3614, 4306.41)(440.3644, 955.87) FindByMolecularFeature C26 H44 O4 14 LMST04020001 3-Butylidene-7-hydroxyphthalide 3-Butylidene-7-hydroxyphthalide [ C12 H12 O3, overall=80.57, db=80.57, CAS ID=93236-67-0, KEGG ID=C09921, METLIN ID=68011 ] 93236-67-0 3-Butylidene-7-hydroxyphthalide + 204.0793 1.0616429 80.57 C09921 (205.0864, 7333.23)(206.0905, 1251.49) FindByMolecularFeature C12 H12 O3 14 3-Hydroxy-1-indanone 3-Hydroxy-1-indanone [ C9 H8 O2, overall=74.05, db=74.05, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ] 26976-59-0 3-Hydroxy-1-indanone + 148.0527 1.1414286 74.05 C07720 (149.06, 8452.2)(150.063, 1473.85)(166.0877, 1304.83)(314.1428, 692.33) FindByMolecularFeature C9 H8 O2 14 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone [ C10 H13 N3 O3, overall=58.11, db=58.11, CAS ID=76014-82-9, KEGG ID=C19602, METLIN ID=73257 ] 76014-82-9 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone + 223.0961 4.029357 58.11 C19602 (224.1033, 4574.29)(225.1101, 1121.47)(226.109, 806.68) FindByMolecularFeature C10 H13 N3 O3 14 557.4641@1.0901428 557.4641@1.0901428 + 557.4641 1.0901428 (558.4698, 3965.15)(559.472, 2980.85)(560.4737, 1393.51) FindByMolecularFeature 14 592.1499@1.0271429 592.1499@1.0271429 + 592.1499 1.0271429 (593.1584, 3874.97)(594.1596, 2496.87)(595.1401, 7736.36)(596.1414, 4418.92)(597.1364, 3773.88)(610.1836, 12121.45)(611.1839, 8241.54)(612.1668, 23856.21)(613.1663, 13037.92)(614.163, 10339.35)(615.1633, 3929.46)(616.1587, 1927.15) FindByMolecularFeature 14 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, overall=57.89, db=57.89, KEGG ID=C04663, METLIN ID=66234 ] 5-Amino-1-ribofuranosylimidazole-4-carboxyamide + 296.0754 1.0512141 57.89 C04663 (297.0827, 34348.74)(298.0839, 9246.91)(299.0807, 6412.24)(300.0816, 948.59)(593.1584, 775.18) FindByMolecularFeature C9 H14 N4 O6 14 Anandamide (20:2, n-6) Anandamide (20:2, n-6) [ C22 H41 N O2, overall=42.69, db=42.69, Lipid ID=LMFA08040002, METLIN ID=36738 ] Anandamide (20:2, n-6) + 351.3113 1.1077143 42.69 (725.6094, 4103.09)(726.6144, 2003.88)(727.6186, 859.21)(352.3204, 1722.18) FindByMolecularFeature C22 H41 N O2 14 LMFA08040002 Brosimacutin B +1.0826429 Brosimacutin B [ C20 H22 O6, overall=75.23, db=75.23, Lipid ID=LMPK12140043, METLIN ID=52533 ] Brosimacutin B +1.0826429 + 358.1418 1.0826429 75.23 (359.1499, 1395.94)(376.1758, 7402.61)(377.1768, 1977.2) FindByMolecularFeature C20 H22 O6 14 LMPK12140043 C13 H28 O3 S2 [ C13 H28 O3 S2, overall=43.37, db=0.00, mfg=86.75 ] C13 H28 O3 S2 + 296.1471 6.145572 43.37 (319.1369, 1276.0)(297.1551, 1918.45)(314.1808, 6792.21)(315.1852, 1111.18)(316.1893, 646.89) FindByMolecularFeature C13 H28 O3 S2 14 C13 H31 N4 S2 [ C13 H31 N4 S2, overall=38.64, db=0.00, mfg=77.27 ] C13 H31 N4 S2 + 307.2009 1.1342143 38.64 (308.2077, 3117.13)(309.2057, 794.2)(310.2031, 331.54)(325.2374, 1429.78)(632.4373, 869.37) FindByMolecularFeature C13 H31 N4 S2 14 C15 H27 N O6 [ C15 H27 N O6, overall=45.32, db=0.00, mfg=90.64 ] C15 H27 N O6 + 317.1842 1.0799285 45.32 (318.1915, 28241.52)(319.1944, 4984.06)(320.2036, 1542.38)(335.2201, 958.02) FindByMolecularFeature C15 H27 N O6 14 C17 H40 N4 O9 [ C17 H40 N4 O9, overall=40.04, db=0.00, mfg=80.09 ] C17 H40 N4 O9 + 444.281 5.9602857 40.04 (445.2877, 15865.29)(446.2907, 2714.42) FindByMolecularFeature C17 H40 N4 O9 14 C21 H39 N2 O [ C21 H39 N2 O, overall=42.74, db=0.00, mfg=85.49 ] C21 H39 N2 O + 335.3102 1.161857 42.74 (358.2985, 1446.05)(336.3151, 13992.7)(337.3181, 2827.45)(338.3136, 667.24) FindByMolecularFeature C21 H39 N2 O 14 C23 H54 N26 O [ C23 H54 N26 O, overall=35.97, db=0.00, mfg=71.94 ] C23 H54 N26 O + 710.4977 5.138214 35.97 (711.504, 2369.65)(712.5093, 906.91) FindByMolecularFeature C23 H54 N26 O 14 C27 H53 N8 O10 [ C27 H53 N8 O10, overall=43.84, db=0.00, mfg=87.69 ] C27 H53 N8 O10 + 649.3887 7.001142 43.84 (650.3959, 37620.09)(651.3992, 9880.93)(652.4004, 185.34) FindByMolecularFeature C27 H53 N8 O10 14 C28 H53 N S2 [ C28 H53 N S2, overall=39.60, db=0.00, mfg=79.20 ] C28 H53 N S2 + 467.3612 1.5032856 39.6 (490.3556, 904.89)(468.3689, 7331.92)(469.3714, 3432.98)(470.3712, 1110.34) FindByMolecularFeature C28 H53 N S2 14 C30 H63 N4 S2 [ C30 H63 N4 S2, overall=44.77, db=0.00, mfg=89.55 ] C30 H63 N4 S2 + 543.4496 1.0207142 44.77 (544.4572, 3844.15)(545.4601, 1389.99)(546.4558, 847.42) FindByMolecularFeature C30 H63 N4 S2 14 C33 H26 N2 S4 [ C33 H26 N2 S4, overall=33.93, db=0.00, mfg=67.87 ] C33 H26 N2 S4 + 578.0993 1.0385715 33.93 (579.1066, 4499.35)(580.1059, 2608.58)(581.1041, 2218.82) FindByMolecularFeature C33 H26 N2 S4 14 C35 H38 N22 O4 S3 [ C35 H38 N22 O4 S3, overall=42.70, db=0.00, mfg=85.40 ] C35 H38 N22 O4 S3 + 926.2613 1.0118572 42.7 (927.2685, 34246.1)(928.267, 19368.75)(929.2657, 8376.17)(930.257, 4131.57) FindByMolecularFeature C35 H38 N22 O4 S3 14 C5 H3 N S [ C5 H3 N S, overall=18.65, db=0.00, mfg=37.30 ] C5 H3 N S + 109.0012 7.241714 18.65 (110.0085, 8426.75)(111.0106, 1533.47)(112.0064, 1635.96) FindByMolecularFeature C5 H3 N S 14 C6 H14 O3 [ C6 H14 O3, overall=32.50, db=0.00, mfg=65.00 ] C6 H14 O3 + 134.0948 1.2921429 32.5 (135.103, 13830.15)(136.1117, 1015.64)(137.0956, 841.64)(152.1269, 2731.2) FindByMolecularFeature C6 H14 O3 14 C9 H18 N2 O [ C9 H18 N2 O, overall=49.56, db=0.00, mfg=99.11 ] C9 H18 N2 O + 170.1422 8.943643 49.56 (171.1492, 15862.9)(172.1518, 1693.52)(188.176, 670788.3)(189.179, 67165.09)(190.1811, 5363.87) FindByMolecularFeature C9 H18 N2 O 14 DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0) DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0) [ C47 H74 O5, overall=96.13, db=96.13, METLIN ID=59219, HMP ID=HMDB07756 ] DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0) + 718.5534 1.1172143 96.13 (719.5617, 5927.31)(720.5642, 3066.5)(721.5661, 973.74) FindByMolecularFeature C47 H74 O5 14 HMDB07756 dihydro-?-ergocryptine dihydro-?-ergocryptine [ C32 H43 N5 O5, overall=51.04, db=51.04, CAS ID=, METLIN ID=4043 ] dihydro-?-ergocryptine + 577.3309 6.6479993 51.04 (578.3383, 3249.08)(579.3405, 1000.34) FindByMolecularFeature C32 H43 N5 O5 14 Gymnemic acid I Gymnemic acid I [ C43 H66 O14, overall=73.79, db=73.79, CAS ID=122168-40-5, KEGG ID=C08947, METLIN ID=67295 ] 122168-40-5 Gymnemic acid I + 823.4774 5.5687857 73.79 C08947 (824.4847, 10239.08)(825.4875, 4689.11)(826.4913, 1341.63) FindByMolecularFeature C43 H66 O14 14 Homatropine Homatropine [ C16 H21 N O3, overall=97.46, db=97.46, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine + 275.1525 1.2605 97.46 C07814 (276.1598, 46665.22)(277.1636, 9413.26)(278.1665, 1404.01)(293.1869, 3730.55)(294.1956, 1073.18) FindByMolecularFeature C16 H21 N O3 14 Leupeptin Leupeptin [ C20 H38 N6 O4, overall=76.08, db=76.08, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ] 24365-47-7 Leupeptin + 443.3241 1.2392143 76.08 C01591 (444.3319, 9232.91)(445.3348, 2379.03)(446.3381, 917.04) FindByMolecularFeature C20 H38 N6 O4 14 L-Urobilin L-Urobilin [ C33 H46 N4 O6, overall=99.92, db=99.92, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin + 594.3417 1.4493572 99.92 C05793 (617.3298, 6754.45)(618.3348, 2493.28)(595.3491, 168702.19)(596.3524, 63037.29)(597.3552, 13463.86)(598.3574, 2052.67) FindByMolecularFeature C33 H46 N4 O6 14 HMDB04159 L-Urobilin +5.948929 L-Urobilin [ C33 H46 N4 O6, overall=99.78, db=99.78, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +5.948929 + 594.3413 5.948929 99.78 C05793 (617.3304, 12810.61)(618.3336, 4529.2)(619.336, 1176.84)(595.3488, 212986.3)(596.3518, 78691.0)(597.3549, 16717.8)(598.3575, 2481.11) FindByMolecularFeature C33 H46 N4 O6 14 HMDB04159 MCI-186 MCI-186 [ C10 H10 N2 O, overall=80.78, db=80.78, CAS ID=89-25-8, KEGG ID=C13008, METLIN ID=44360, HMP ID=HMDB06240 ] 89-25-8 MCI-186 + 196.0602 2.092214 80.78 C13008 (197.0675, 17248.97)(198.0718, 2002.34) FindByMolecularFeature C10 H10 N2 O 14 HMDB06240 N(alpha)-gamma-L-Glutamylhistamine N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=84.91, db=84.91, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine + 240.1206 3.4057853 84.91 C04138 (263.1102, 19295.45)(264.1137, 2101.48)(265.1094, 770.08)(241.1285, 15753.89)(242.1332, 2422.43)(243.1298, 561.42)(258.1554, 3253.83)(259.1625, 514.12) FindByMolecularFeature C10 H16 N4 O3 14 N-Carboxyethyl-?-aminobutyric acid N-Carboxyethyl-?-aminobutyric acid [ C7 H13 N O4, overall=72.65, db=72.65, CAS ID=4386-03-2, KEGG ID=, METLIN ID=6542, HMP ID=HMDB02201 ] 3/2/4386 N-Carboxyethyl-?-aminobutyric acid + 175.0848 3.3494282 72.65 (198.0773, 783.77)(176.0921, 7766.02)(177.0977, 629.17)(178.0933, 684.72) FindByMolecularFeature C7 H13 N O4 14 HMDB02201 N-pentadecanoyl-L-Homoserine lactone N-pentadecanoyl-L-Homoserine lactone [ C19 H35 N O3, overall=72.02, db=72.02, CAS ID=182359-66-6, METLIN ID=64795 ] 182359-66-6 N-pentadecanoyl-L-Homoserine lactone + 342.288 5.4827147 72.02 (343.2952, 5000.29)(344.2978, 1534.58) FindByMolecularFeature C19 H35 N O3 14 PA(17:0/22:0) PA(17:0/22:0) [ C42 H83 O8 P, overall=90.31, db=90.31, Lipid ID=LMGP10010242, METLIN ID=81408 ] PA(17:0/22:0) + 746.5855 1.1074286 90.31 (747.5927, 22321.58)(748.5958, 10311.32)(749.598, 2831.01) FindByMolecularFeature C42 H83 O8 P 14 LMGP10010242 p-Phenetidine p-Phenetidine [ C8 H11 N O, overall=75.60, db=75.60, CAS ID=156-43-4, METLIN ID=508 ] 156-43-4 p-Phenetidine + 137.0835 4.738785 75.6 (138.0908, 19315.55)(139.0933, 1874.25)(140.081, 889.84)(155.1178, 2680.55) FindByMolecularFeature C8 H11 N O 14 Pseudopelletierine Pseudopelletierine [ C9 H15 N O, overall=36.13, db=36.13, CAS ID=552-70-5, KEGG ID=C10865, METLIN ID=64456 ] 552-70-5 Pseudopelletierine + 170.1418 4.710857 36.13 C10865 (171.1491, 17444.24)(172.1429, 3699.2)(173.1377, 1102.79) FindByMolecularFeature C9 H15 N O 14 Ritanserin Ritanserin [ C27 H25 F2 N3 O S, overall=56.31, db=56.31, CAS ID=87051-43-2, METLIN ID=44353 ] 87051-43-2 Ritanserin + 477.1699 1.0325714 56.31 (478.1775, 7655.38)(479.1787, 3784.83) FindByMolecularFeature C27 H25 F2 N3 O S 14 Solanine Solanine [ C45 H73 N O15, overall=66.94, db=66.94, CAS ID=20562-02-1, KEGG ID=C10820, METLIN ID=68606 ] 20562-02-1 Solanine + 867.5035 5.7036433 66.94 C10820 (868.5103, 4324.24)(869.5132, 1650.57)(870.5166, 784.51) FindByMolecularFeature C45 H73 N O15 14 Tetranor-PGF1alpha Tetranor-PGF1alpha [ C16 H28 O5, overall=79.68, db=79.68, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha + 300.1942 1.2044998 79.68 (323.183, 7009.38)(324.1862, 1239.31)(301.2018, 6200.1)(302.2012, 2188.28)(303.206, 1264.01)(318.2279, 19100.69)(319.2298, 5622.91)(320.2343, 1546.14) FindByMolecularFeature C16 H28 O5 14 LMFA03010213 (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol [ C24 H36 O2, overall=78.47, db=78.47, Lipid ID=LMST03020688, METLIN ID=57900 ] (1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol + 356.2712 1.2483077 78.47 (357.2784, 10330.14)(358.2824, 3918.82)(359.2824, 1280.98) FindByMolecularFeature C24 H36 O2 13 LMST03020688 1128.3076@1.0673078 1128.3076@1.0673078 + 1128.3076 1.0673078 (1129.3154, 4595.8)(1130.3136, 4215.91)(1131.314, 2925.46) FindByMolecularFeature 13 283.324@3.6852307 283.324@3.6852307 + 283.324 3.6852307 (284.331, 5330.38)(285.3345, 2183.92) FindByMolecularFeature 13 2-Methylbutyroylcarnitine 2-Methylbutyroylcarnitine [ C12 H24 N O4, overall=97.03, db=97.03, CAS ID=31023-25-3, METLIN ID=5367, HMP ID=HMDB00378 ] 31023-25-3 2-Methylbutyroylcarnitine + 228.1364 1.1505386 97.03 (251.1268, 5950.08)(252.1284, 1409.31)(229.1433, 13990.52)(230.1448, 2649.92)(231.1441, 1314.34)(246.1703, 29931.76)(247.1736, 4636.2)(248.1757, 1257.01) FindByMolecularFeature C12 H24 N O4 13 HMDB00378 2-Pyridyl hydroxymethane sulfonic acid 2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=95.79, db=95.79, KEGG ID=C11327, METLIN ID=68992 ] 2-Pyridyl hydroxymethane sulfonic acid + 189.0102 0.8466924 95.79 C11327 (211.9992, 3352.48)(190.0172, 18811.83)(191.0212, 1617.51)(192.0139, 1327.6) FindByMolecularFeature C6 H7 N O4 S 13 3?,12?-Dihydroxy-5?-cholan-24-oic Acid 3?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, overall=64.36, db=64.36, METLIN ID=42652 ] 3?,12?-Dihydroxy-5?-cholan-24-oic Acid + 414.2751 1.3361537 64.36 (415.2821, 2524.52)(416.2867, 1071.36)(417.2914, 779.83) FindByMolecularFeature C24 H40 O4 13 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4879231 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=91.25, db=91.25, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4879231 + 406.2719 1.4879231 91.25 (429.262, 2494.25)(430.2739, 974.84)(431.2656, 606.59)(835.5322, 11396.19)(836.5355, 6219.72)(837.5399, 2134.01)(407.2791, 58237.08)(408.2852, 16170.61)(409.2888, 3402.19)(424.3056, 39762.36)(425.3084, 10969.2)(426.3133, 3150.89)(830.5779, 11307.01)(831.5807, 6713.24)(832.5845, 2009.76)(813.5515, 14133.42)(814.5546, 7550.53)(815.5591, 2235.74) FindByMolecularFeature C24 H38 O5 13 4-Amino-2-nitrotoluene 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=81.81, db=81.81, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene + 152.0588 2.044231 81.81 C18320 (153.0659, 35807.21)(154.0703, 3778.28) FindByMolecularFeature C7 H8 N2 O2 13 4-Oxovalproic acid +7.7280765 4-Oxovalproic acid [ C8 H14 O3, overall=83.87, db=83.87, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +7.7280765 + 175.1207 7.7280765 83.87 C16655 (176.1279, 13727.27)(177.1327, 1257.77) FindByMolecularFeature C8 H14 O3 13 7alpha-Hydroxytestololactone 7alpha-Hydroxytestololactone [ C19 H26 O4, overall=83.90, db=83.90, KEGG ID=C15351, METLIN ID=70824 ] 7alpha-Hydroxytestololactone + 318.1831 1.1817693 83.9 C15351 (319.1904, 18321.54)(320.1945, 4087.93)(321.1994, 1844.51)(336.2126, 669.01) FindByMolecularFeature C19 H26 O4 13 7-Methylxanthine +3.3950768 7-Methylxanthine [ C6 H6 N4 O2, overall=60.71, db=60.71, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine +3.3950768 + 166.0496 3.3950768 60.71 C16353 (189.0393, 1727.21)(167.0568, 11747.95)(168.0662, 1358.23)(169.0636, 1056.18) FindByMolecularFeature C6 H6 N4 O2 13 HMDB01991 8-Hydroxyguanosine 8-Hydroxyguanosine [ C10 H13 N5 O6, overall=59.72, db=59.72, CAS ID=3868-31-3, METLIN ID=58083, HMP ID=HMDB02044 ] 3868-31-3 8-Hydroxyguanosine + 321.0705 1.045077 59.72 (322.0778, 6270.62)(323.0793, 1509.23)(324.0757, 1199.17) FindByMolecularFeature C10 H13 N5 O6 13 HMDB02044 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=82.53, db=82.53, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid + 330.2407 1.3430002 82.53 (353.2304, 6543.49)(354.2338, 1990.02)(331.2479, 31308.46)(332.2511, 7234.9)(348.2746, 11996.09)(349.2779, 2649.53)(350.2808, 690.84) FindByMolecularFeature C18 H34 O5 13 9-tridecynoic acid 9-tridecynoic acid [ C13 H22 O2, overall=44.73, db=44.73, METLIN ID=35256 ] 9-tridecynoic acid + 210.1625 1.2289231 44.73 (233.1526, 581.22)(443.3095, 746.68)(211.1698, 7655.63)(212.1653, 2260.86)(228.1966, 63071.35)(421.3319, 1271.37) FindByMolecularFeature C13 H22 O2 13 Acexamic Acid Acexamic Acid [ C8 H15 N O3, overall=60.14, db=60.14, CAS ID=57-08-9, METLIN ID=44105 ] 57-08-9 Acexamic Acid + 190.1322 7.4764614 60.14 (191.1393, 4860.96)(192.1412, 1235.05) FindByMolecularFeature C8 H15 N O3 13 Adenine Adenine [ C5 H5 N5, overall=73.15, db=73.15, CAS ID=73-24-5, KEGG ID=C00147, METLIN ID=85, HMP ID=HMDB00034 ] 73-24-5 Adenine + 135.0544 3.6050768 73.15 C00147 (136.0619, 48362.65)(137.0667, 4819.5)(138.056, 2523.63) FindByMolecularFeature C5 H5 N5 13 HMDB00034 aminocaproic acid aminocaproic acid [ C6 H13 N O2, overall=86.74, db=86.74, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ] 60-32-2 aminocaproic acid + 131.0945 6.0319223 86.74 C02378 (132.1018, 29145.5)(133.1046, 1582.7) FindByMolecularFeature C6 H13 N O2 13 C10 H20 N4 [ C10 H20 N4, overall=43.53, db=0.00, mfg=87.06 ] C10 H20 N4 + 196.1691 9.359539 43.53 (197.1764, 20847.6)(198.1793, 2715.25) FindByMolecularFeature C10 H20 N4 13 C13 H30 N5 O [ C13 H30 N5 O, overall=33.87, db=0.00, mfg=67.75 ] C13 H30 N5 O + 272.2461 1.2386922 33.87 (273.2537, 5892.98)(274.2561, 1181.71)(275.2514, 783.6) FindByMolecularFeature C13 H30 N5 O 13 C16 H23 N2 O3 [ C16 H23 N2 O3, overall=24.10, db=0.00, mfg=48.21 ] C16 H23 N2 O3 + 291.17 1.0951538 24.1 (292.1769, 8567.31)(293.1779, 2964.98)(309.2075, 1759.02) FindByMolecularFeature C16 H23 N2 O3 13 C17 H35 N O3 [ C17 H35 N O3, overall=42.87, db=0.00, mfg=85.73 ] C17 H35 N O3 + 301.2619 1.082923 42.87 (324.2534, 1688.37)(302.2692, 21330.46)(303.273, 3601.82)(304.2587, 1064.7) FindByMolecularFeature C17 H35 N O3 13 C17 H38 N20 O2 [ C17 H38 N20 O2, overall=41.02, db=0.00, mfg=82.03 ] C17 H38 N20 O2 + 554.3464 6.6030755 41.02 (555.3553, 4092.33)(556.3585, 980.28) FindByMolecularFeature C17 H38 N20 O2 13 C18 H38 O5 [ C18 H38 O5, overall=47.42, db=0.00, mfg=94.84 ] C18 H38 O5 + 334.272 1.2333076 47.42 (335.2791, 7119.96)(336.2817, 2137.61)(337.2833, 696.27)(352.3057, 24235.3)(353.3093, 5074.91)(354.3071, 1372.69) FindByMolecularFeature C18 H38 O5 13 C19 H25 N2 S [ C19 H25 N2 S, overall=44.73, db=0.00, mfg=89.45 ] C19 H25 N2 S + 313.174 2.392077 44.73 (314.181, 16928.72)(315.1839, 3256.58)(316.1896, 1009.77) FindByMolecularFeature C19 H25 N2 S 13 C19 H41 N [ C19 H41 N, overall=40.21, db=0.00, mfg=80.42 ] C19 H41 N + 283.3238 4.091846 40.21 (284.3313, 4965.57)(285.3343, 1325.27) FindByMolecularFeature C19 H41 N 13 C22 H44 N3 O4 [ C22 H44 N3 O4, overall=30.81, db=0.00, mfg=61.62 ] C22 H44 N3 O4 + 414.3343 1.231077 30.81 (415.3401, 2848.86)(416.3441, 1262.79) FindByMolecularFeature C22 H44 N3 O4 13 C23 H52 N4 O12 [ C23 H52 N4 O12, overall=38.77, db=0.00, mfg=77.54 ] C23 H52 N4 O12 + 576.3591 6.7192307 38.77 (577.3661, 3433.2)(578.3697, 816.89) FindByMolecularFeature C23 H52 N4 O12 13 C24 H2 N O23 [ C24 H2 N O23, overall=30.30, db=0.00, mfg=60.60 ] C24 H2 N O23 + 671.9036 7.161538 30.3 (672.9107, 32073.27)(673.9137, 4433.6) FindByMolecularFeature C24 H2 N O23 13 C39 H77 N4 O4 S [ C39 H77 N4 O4 S, overall=46.56, db=0.00, mfg=93.13 ] C39 H77 N4 O4 S + 697.5667 1.1387693 46.56 (698.5738, 5900.76)(699.5777, 2587.21)(700.5809, 953.66) FindByMolecularFeature C39 H77 N4 O4 S 13 C9 H20 N2 O [ C9 H20 N2 O, overall=43.34, db=0.00, mfg=86.68 ] C9 H20 N2 O + 172.1574 5.527077 43.34 (195.1466, 1839.98)(173.1645, 15371.68)(174.168, 1522.27) FindByMolecularFeature C9 H20 N2 O 13 cis-Zeatin +1.5618463 cis-Zeatin [ C10 H13 N5 O, overall=48.16, db=48.16, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +1.5618463 + 219.1158 1.5618463 48.16 C15545 (242.1055, 741.78)(220.1197, 2372.46)(221.1254, 705.27)(237.1486, 1521.66) FindByMolecularFeature C10 H13 N5 O 13 Dihydroxycarteolol M2 +2.7813077 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=70.99, db=70.99, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +2.7813077 + 324.1686 2.7813077 70.99 (347.158, 2545.16)(348.1571, 838.88)(325.1761, 12487.92)(326.1788, 3505.98) FindByMolecularFeature C16 H24 N2 O5 13 Di-n-propylphthalate +8.018231 Di-n-propylphthalate [ C14 H18 O4, overall=76.95, db=76.95, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ] 131-16-8 Di-n-propylphthalate +8.018231 + 272.1009 8.018231 76.95 C14469 (273.1081, 31476.2)(274.1115, 4718.62) FindByMolecularFeature C14 H18 O4 13 GlcCer(d18:2/20:0) GlcCer(d18:2/20:0) [ C44 H83 N O8, overall=97.00, db=97.00, Lipid ID=LMSP0501AA34, METLIN ID=83809 ] GlcCer(d18:2/20:0) + 770.6383 1.1405385 97 (771.6458, 14921.37)(772.6485, 6580.65)(773.6513, 1800.88) FindByMolecularFeature C44 H83 N O8 13 LMSP0501AA34 I-Urobilin +1.4405385 I-Urobilin [ C33 H42 N4 O6, overall=74.79, db=74.79, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +1.4405385 + 590.3101 1.4405385 74.79 C05794 (591.3176, 33269.09)(592.321, 12617.97) FindByMolecularFeature C33 H42 N4 O6 13 HMDB04160 L-Alanine L-Alanine [ C3 H7 N O2, overall=87.43, db=87.43, CAS ID=56-41-7, KEGG ID=C00041, METLIN ID=11, HMP ID=HMDB00161 ] 56-41-7 L-Alanine + 89.0477 7.1117687 87.43 C00041 (90.0549, 25698.38)(91.058, 1244.38) FindByMolecularFeature C3 H7 N O2 13 HMDB00161 m-Aminophenol m-Aminophenol [ C6 H7 N O, overall=99.67, db=99.67, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ] 591-27-5 m-Aminophenol + 109.0526 6.2761536 99.67 C05058 (110.06, 239406.94)(111.0632, 15846.55)(112.0716, 1592.65) FindByMolecularFeature C6 H7 N O 13 Mequitazine +3.7178462 Mequitazine [ C20 H22 N2 S, overall=77.50, db=77.50, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine +3.7178462 + 322.1532 3.7178462 77.5 C12755 (345.1414, 4532.02)(346.1457, 1145.46)(323.1601, 12734.23)(324.163, 2636.92)(325.1639, 709.66) FindByMolecularFeature C20 H22 N2 S 13 Mescaline Mescaline [ C11 H17 N O3, overall=88.26, db=88.26, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline + 211.1224 1.2527692 88.26 C06546 (212.1288, 32006.13)(213.134, 4104.23)(214.1323, 1360.94) FindByMolecularFeature C11 H17 N O3 13 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 [ C27 H36 F6 O2, overall=70.57, db=70.57, Lipid ID=LMST03020081, METLIN ID=42021 ] MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 + 528.2416 1.2633076 70.57 (529.2489, 5898.8)(530.2529, 2615.34)(531.2562, 966.48) FindByMolecularFeature C27 H36 F6 O2 13 LMST03020081 MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol [ C28 H46 O4, overall=68.75, db=68.75, Lipid ID=LMST03020381, METLIN ID=42313 ] MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol + 446.3394 1.0327692 68.75 (447.347, 3950.17)(448.3502, 1523.46)(449.346, 769.23)(464.3727, 2025.76)(465.3766, 970.4) FindByMolecularFeature C28 H46 O4 13 LMST03020381 N-(Carboxymethyl)-D-alanine N-(Carboxymethyl)-D-alanine [ C5 H9 N O4, overall=82.78, db=82.78, KEGG ID=C03790, METLIN ID=66046 ] N-(Carboxymethyl)-D-alanine + 147.0532 7.3265386 82.78 C03790 (148.0604, 18306.4)(149.0649, 1515.05) FindByMolecularFeature C5 H9 N O4 13 N-Acetylimidazole N-Acetylimidazole [ C5 H6 N2 O, overall=90.23, db=90.23, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ] 2466-76-4 N-Acetylimidazole + 127.0745 3.9674616 90.23 C02560 (128.0819, 26623.13)(129.0822, 2064.08)(130.086, 1046.52)(255.1572, 602.38) FindByMolecularFeature C5 H6 N2 O 13 THTC THTC [ C5 H8 O2 S, overall=97.82, db=97.82, KEGG ID=C11074, METLIN ID=68817 ] THTC + 132.0245 6.046231 97.82 C11074 (133.0317, 2897.06)(150.0582, 23185.26)(151.0611, 2030.61)(152.0547, 1522.12) FindByMolecularFeature C5 H8 O2 S 13 Trichostatin A Trichostatin A [ C17 H22 N2 O3, overall=79.96, db=79.96, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A + 302.1627 1.2716923 79.96 (325.1565, 799.69)(303.17, 13245.45)(304.1724, 2039.09)(305.179, 1211.51)(320.2011, 1126.82) FindByMolecularFeature C17 H22 N2 O3 13 LMPK01000055 Trimethylaminoacetone Trimethylaminoacetone [ C6 H14 N O, overall=85.21, db=85.21, CAS ID=13429-97-5, METLIN ID=62917, HMP ID=HMDB12296 ] 13429-97-5 Trimethylaminoacetone + 115.0994 5.6770773 85.21 (253.1904, 1331.71)(116.1066, 15008.14)(117.1091, 1279.91) FindByMolecularFeature C6 H14 N O 13 HMDB12296 11-lauroleic acid 11-lauroleic acid [ C12 H22 O2, overall=52.67, db=52.67, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid + 198.163 1.1005832 52.67 (221.1518, 1851.84)(419.3152, 1364.69)(420.328, 702.0)(199.1698, 2930.49)(200.1707, 1123.91)(414.3598, 1594.12)(397.3283, 1589.84) FindByMolecularFeature C12 H22 O2 12 LMFA01030043 1201.3254@1.1040834 1201.3254@1.1040834 + 1201.3254 1.1040834 (1202.3326, 1158.73)(1203.335, 1190.48)(1204.3333, 1446.15)(1205.3306, 767.13) FindByMolecularFeature 12 1293.3529@1.01225 1293.3529@1.01225 + 1293.3529 1.01225 (1294.3602, 3374.06)(1295.3632, 4640.9)(1296.3604, 5095.96)(1297.3594, 3923.45)(1298.3583, 2453.54) FindByMolecularFeature 12 2'-Deoxyuridine +7.0474167 2'-Deoxyuridine [ C9 H12 N2 O5, overall=79.81, db=79.81, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 2'-Deoxyuridine +7.0474167 + 245.1015 7.0474167 79.81 C00526 (246.1087, 12894.28)(247.1139, 1332.72) FindByMolecularFeature C9 H12 N2 O5 12 420.7537@5.5705833 420.7537@5.5705833 + 420.7537 5.5705833 (421.7611, 18572.59)(422.7649, 1369.95) FindByMolecularFeature 12 485.4074@1.09175 485.4074@1.09175 + 485.4074 1.09175 (486.4147, 2845.97)(487.4178, 1268.99)(488.3969, 1534.12) FindByMolecularFeature 12 494.2579@1.1080002 494.2579@1.1080002 + 494.2579 1.1080002 (495.2653, 1939.75)(496.2685, 1187.0)(497.2696, 557.09) FindByMolecularFeature 12 612.1576@1.0251667 612.1576@1.0251667 + 612.1576 1.0251667 (613.1664, 17122.73)(614.163, 13224.84)(615.1634, 5336.09)(616.1613, 1763.9)(1225.3356, 1483.67) FindByMolecularFeature 12 9,10-epoxy-13-hydroxy-11-octadecenoic acid 9,10-epoxy-13-hydroxy-11-octadecenoic acid [ C18 H32 O4, overall=61.46, db=61.46, KEGG ID=C14834, METLIN ID=35864 ] 9,10-epoxy-13-hydroxy-11-octadecenoic acid + 312.23 1.1166667 61.46 C14834 (335.2195, 871.8)(313.238, 7735.67)(314.2397, 2672.33)(330.2641, 7158.28) FindByMolecularFeature C18 H32 O4 12 939.8119@5.691583 939.8119@5.691583 + 939.8119 5.691583 (940.8196, 2939.29)(941.8233, 1052.63) FindByMolecularFeature 12 aminocaproic acid +6.4613338 aminocaproic acid [ C6 H13 N O2, overall=87.64, db=87.64, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ] 60-32-2 aminocaproic acid +6.4613338 + 131.0946 6.4613338 87.64 C02378 (132.102, 381527.3)(133.1052, 29691.71) FindByMolecularFeature C6 H13 N O2 12 Anthranilic acid +6.9264164 Anthranilic acid [ C7 H7 N O2, overall=85.02, db=85.02, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid +6.9264164 + 137.0474 6.9264164 85.02 C00108 (138.0547, 42473.12)(139.0584, 4385.31)(155.0814, 2110.54) FindByMolecularFeature C7 H7 N O2 12 C12 H25 N5 S [ C12 H25 N5 S, overall=30.30, db=0.00, mfg=60.59 ] C12 H25 N5 S + 271.1794 1.1765833 30.3 (294.1688, 905.83)(272.188, 3771.98)(273.1834, 1414.08)(289.2169, 3342.49)(290.2212, 916.62) FindByMolecularFeature C12 H25 N5 S 12 C15 H29 N O2 [ C15 H29 N O2, overall=40.04, db=0.00, mfg=80.09 ] C15 H29 N O2 + 255.2204 1.2084166 40.04 (278.2076, 1259.84)(256.2277, 12123.41)(257.2274, 2663.03)(258.2303, 762.66)(273.2502, 3026.1) FindByMolecularFeature C15 H29 N O2 12 C17 H13 N2 [ C17 H13 N2, overall=39.92, db=0.00, mfg=79.83 ] C17 H13 N2 + 245.1078 2.4936664 39.92 (268.0994, 624.59)(246.1149, 5912.4)(247.1171, 842.48) FindByMolecularFeature C17 H13 N2 12 C17 H22 N O2 [ C17 H22 N O2, overall=32.95, db=0.00, mfg=65.90 ] C17 H22 N O2 + 272.1648 1.0766666 32.95 (273.1728, 3762.12)(274.1721, 1016.49)(290.1982, 5239.06)(291.1988, 2007.27) FindByMolecularFeature C17 H22 N O2 12 C17 H43 N16 O7 [ C17 H43 N16 O7, overall=47.96, db=0.00, mfg=95.93 ] C17 H43 N16 O7 + 583.3493 6.670667 47.96 (584.3565, 46431.09)(585.3597, 10826.61)(586.3623, 760.35) FindByMolecularFeature C17 H43 N16 O7 12 C21 H2 N2 O21 S [ C21 H2 N2 O21 S, overall=26.33, db=0.00, mfg=52.66 ] C21 H2 N2 O21 S + 649.8902 6.987583 26.33 (650.8972, 23673.56)(651.8998, 3175.84) FindByMolecularFeature C21 H2 N2 O21 S 12 C22 H4 N3 O24 [ C22 H4 N3 O24, overall=37.66, db=0.00, mfg=75.32 ] C22 H4 N3 O24 + 693.9168 7.23275 37.66 (694.9239, 26095.0)(695.9276, 3711.96)(696.9233, 768.23) FindByMolecularFeature C22 H4 N3 O24 12 C22 H47 N O12 [ C22 H47 N O12, overall=44.49, db=0.00, mfg=88.98 ] C22 H47 N O12 + 517.3098 6.3348336 44.49 (518.3171, 28522.41)(519.3203, 5178.53)(520.3316, 828.28) FindByMolecularFeature C22 H47 N O12 12 C26 H55 N O14 [ C26 H55 N O14, overall=46.46, db=0.00, mfg=92.93 ] C26 H55 N O14 + 605.3623 6.782833 46.46 (606.3696, 45769.3)(607.3729, 11238.34)(608.3785, 1174.42) FindByMolecularFeature C26 H55 N O14 12 C26 H6 N O24 [ C26 H6 N O24, overall=30.02, db=0.00, mfg=60.03 ] C26 H6 N O24 + 715.9299 7.36375 30.02 (716.937, 19837.18)(717.9398, 3031.85) FindByMolecularFeature C26 H6 N O24 12 C27 H39 N3 O2 S3 [ C27 H39 N3 O2 S3, overall=38.92, db=0.00, mfg=77.83 ] C27 H39 N3 O2 S3 + 533.2207 1.3390833 38.92 (556.2078, 1482.16)(534.2282, 2224.45)(535.2305, 1033.62)(536.227, 773.25) FindByMolecularFeature C27 H39 N3 O2 S3 12 C28 H52 N15 O [ C28 H52 N15 O, overall=38.64, db=0.00, mfg=77.29 ] C28 H52 N15 O + 614.4478 4.5605836 38.64 (615.4546, 3379.76)(616.4583, 1235.35) FindByMolecularFeature C28 H52 N15 O 12 C3 H2 Cl2 N4 O S2 [ C3 H2 Cl2 N4 O S2, overall=23.32, db=0.00, mfg=46.65 ] C3 H2 Cl2 N4 O S2 + 243.9038 2.131 23.32 (244.9115, 2087.27)(261.9379, 2466.05) FindByMolecularFeature C3 H2 Cl2 N4 O S2 12 C32 H40 N5 O [ C32 H40 N5 O, overall=32.98, db=0.00, mfg=65.96 ] C32 H40 N5 O + 510.3213 1.2455833 32.98 (533.3166, 798.07)(511.328, 5773.68)(512.3343, 3140.82)(513.3413, 780.74)(528.35, 991.88) FindByMolecularFeature C32 H40 N5 O 12 C32 H67 N O17 [ C32 H67 N O17, overall=48.83, db=0.00, mfg=97.67 ] C32 H67 N O17 + 737.441 7.471 48.83 (738.4486, 11134.54)(739.4522, 3736.54)(740.4554, 882.07) FindByMolecularFeature C32 H67 N O17 12 C36 H23 Cl N O2 [ C36 H23 Cl N O2, overall=41.74, db=0.00, mfg=83.47 ] C36 H23 Cl N O2 + 536.1426 1.0380833 41.74 (537.1511, 17945.35)(554.1761, 142822.62)(555.1767, 71511.75)(556.175, 51226.4)(557.1748, 18198.99) FindByMolecularFeature C36 H23 Cl N O2 12 C46 H88 Cl N3 O3 [ C46 H88 Cl N3 O3, overall=42.30, db=0.00, mfg=84.59 ] C46 H88 Cl N3 O3 + 765.6487 1.0201666 42.3 (766.655, 6762.3)(767.6594, 3549.91)(768.6693, 2829.73)(769.674, 1000.41) FindByMolecularFeature C46 H88 Cl N3 O3 12 C48 H78 O7 [ C48 H78 O7, overall=49.65, db=0.00, mfg=99.30 ] C48 H78 O7 + 766.5747 1.336 49.65 (767.5814, 20998.67)(768.585, 11260.06)(769.5875, 3312.01)(770.5902, 798.85) FindByMolecularFeature C48 H78 O7 12 C53 H26 N10 O2 [ C53 H26 N10 O2, overall=34.92, db=0.00, mfg=69.85 ] C53 H26 N10 O2 + 834.2276 1.0173334 34.92 (835.2348, 10045.0)(836.2314, 7190.77)(837.2269, 3018.81) FindByMolecularFeature C53 H26 N10 O2 12 Chaksine Chaksine [ C22 H38 N6 O4, overall=15.80, db=15.80, CAS ID=486-53-3, KEGG ID=C09940, METLIN ID=68027 ] 486-53-3 Chaksine + 450.2982 1.3350834 15.8 C09940 (473.2904, 1271.36)(451.3071, 1774.88)(452.3178, 1092.43)(453.3194, 1598.28)(468.33, 1783.53)(469.3227, 1055.49)(470.3226, 1052.6) FindByMolecularFeature C22 H38 N6 O4 12 Diphenylcarbazide +1.5233334 Diphenylcarbazide [ C13 H14 N4 O, overall=59.51, db=59.51, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide +1.5233334 + 242.1158 1.5233334 59.51 C11232 (265.105, 4406.38)(266.1072, 1462.61)(243.1229, 5116.88)(244.1237, 1118.99)(245.1306, 1024.13)(260.149, 4689.93)(261.142, 1203.85) FindByMolecularFeature C13 H14 N4 O 12 Glycyl-L-leucine Glycyl-L-leucine [ C8 H16 N2 O3, overall=65.97, db=65.97, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine + 188.1166 6.656584 65.97 C02155 (211.1067, 2728.0)(212.1012, 351.68)(189.1237, 9857.27)(190.1208, 1607.05) FindByMolecularFeature C8 H16 N2 O3 12 HMDB00759 Isodomoic acid A Isodomoic acid A [ C15 H21 N O6, overall=85.03, db=85.03, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A + 311.1372 1.4748335 85.03 C20027 (334.1281, 1769.88)(312.1444, 37740.8)(313.148, 6698.63) FindByMolecularFeature C15 H21 N O6 12 Leupeptin +1.2569166 Leupeptin [ C20 H38 N6 O4, overall=65.08, db=65.08, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ] 24365-47-7 Leupeptin +1.2569166 + 426.2981 1.2569166 65.08 C01591 (449.2886, 1455.95)(427.3054, 3141.09)(428.3057, 1139.31)(429.311, 1216.77)(444.332, 7109.59)(445.3347, 2044.79) FindByMolecularFeature C20 H38 N6 O4 12 L-prolyl-L-proline L-prolyl-L-proline [ C10 H16 N2 O3, overall=80.22, db=80.22, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline + 212.1166 6.9702506 80.22 (213.1236, 26462.12)(214.1287, 3493.65) FindByMolecularFeature C10 H16 N2 O3 12 HMDB11180 Lys Arg Ile Lys Arg Ile [ C18 H37 N7 O4, overall=80.79, db=80.79, METLIN ID=19438 ] Lys Arg Ile + 437.2732 6.086 80.79 (438.2807, 214848.36)(439.2837, 27796.66)(440.3016, 2079.23) FindByMolecularFeature C18 H37 N7 O4 12 Lys Phe Gln +1.32425 Lys Phe Gln [ C20 H31 N5 O5, overall=56.22, db=56.22, METLIN ID=22733 ] Lys Phe Gln +1.32425 + 421.2355 1.32425 56.22 (444.2254, 805.88)(422.243, 10725.23)(423.2483, 3555.31)(424.2498, 1006.51)(439.2701, 1055.78) FindByMolecularFeature C20 H31 N5 O5 12 Magnoshinin Magnoshinin [ C24 H30 O6, overall=99.78, db=99.78, CAS ID=86702-02-5, KEGG ID=C10658, METLIN ID=68471 ] 86702-02-5 Magnoshinin + 431.2309 1.14825 99.78 C10658 (432.2381, 120090.48)(433.2414, 31346.27)(434.2443, 6087.52)(435.2463, 934.91) FindByMolecularFeature C24 H30 O6 12 MG(18:1(9Z)/0:0/0:0) MG(18:1(9Z)/0:0/0:0) [ C21 H40 O4, overall=29.83, db=29.83, METLIN ID=62349, HMP ID=HMDB11567 ] MG(18:1(9Z)/0:0/0:0) + 356.2903 1.1549166 29.83 (357.2995, 3745.93)(358.2954, 1933.89) FindByMolecularFeature C21 H40 O4 12 HMDB11567 N-stearoyl tyrosine N-stearoyl tyrosine [ C27 H45 N O4, overall=88.65, db=88.65, Lipid ID=LMFA08020100, METLIN ID=75482 ] N-stearoyl tyrosine + 447.3341 4.7948337 88.65 (448.3414, 8119.1)(449.3434, 2647.66)(450.3463, 863.75) FindByMolecularFeature C27 H45 N O4 12 LMFA08020100 para-Benzoquinone dioxime +6.0573335 para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=61.14, db=61.14, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime +6.0573335 + 138.0429 6.0573335 61.14 C19345 (139.0504, 5551.55)(140.0451, 810.74)(156.0755, 980.39)(294.1211, 1078.55) FindByMolecularFeature C6 H6 N2 O2 12 PI(12:0/12:0) PI(12:0/12:0) [ C33 H63 O13 P, overall=92.47, db=92.47, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) + 715.428 7.3225837 92.47 (716.4353, 26591.1)(717.4387, 8673.22)(718.443, 1094.91) FindByMolecularFeature C33 H63 O13 P 12 LMGP06010962 PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C46 H75 O13 P, overall=66.24, db=66.24, Lipid ID=LMGP06010159, METLIN ID=80181 ] PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 866.5002 1.3369168 66.24 (889.4894, 795.55)(890.4931, 687.17)(867.5075, 5942.32)(868.5107, 3276.87)(869.5118, 1491.06)(884.5332, 600.4) FindByMolecularFeature C46 H75 O13 P 12 LMGP06010159 PI(22:1(11Z)/0:0) +7.175916 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=88.68, db=88.68, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +7.175916 + 671.4018 7.175916 88.68 (672.4091, 48197.4)(673.4119, 13050.81)(674.4147, 1350.17) FindByMolecularFeature C31 H59 O12 P 12 LMGP06050022 p-Lactophenetide +6.45775 p-Lactophenetide [ C11 H15 N O3, overall=82.45, db=82.45, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +6.45775 + 209.1054 6.45775 82.45 C14262 (210.1127, 21853.0)(211.116, 3624.37)(227.1384, 1139.4) FindByMolecularFeature C11 H15 N O3 12 Propoxur Propoxur [ C11 H15 N O3, overall=96.06, db=96.06, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur + 209.1057 6.623167 96.06 C14334 (210.113, 37537.25)(211.1162, 5539.51)(212.1214, 998.71) FindByMolecularFeature C11 H15 N O3 12 Purpureacin-1 Purpureacin-1 [ C37 H66 O8, overall=48.14, db=48.14, CAS ID=150134-21-7, KEGG ID=C08505, METLIN ID=67027 ] 150134-21-7 Purpureacin-1 + 655.5021 1.0275002 48.14 C08505 (656.5105, 4291.38)(657.5176, 1469.12)(658.5225, 1855.58) FindByMolecularFeature C37 H66 O8 12 Retronecine Retronecine [ C8 H13 N O2, overall=98.33, db=98.33, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ] 480-85-3 Retronecine + 172.1215 2.9596665 98.33 C06177 (173.1287, 88745.89)(174.1322, 7288.36)(175.1335, 878.34) FindByMolecularFeature C8 H13 N O2 12 Sethoxydim Sethoxydim [ C17 H29 N O3 S, overall=55.32, db=55.32, CAS ID=74051-80-2, KEGG ID=C18539, METLIN ID=72345 ] 74051-80-2 Sethoxydim + 327.1891 1.5755835 55.32 C18539 (328.1969, 10659.02)(329.2005, 1967.09) FindByMolecularFeature C17 H29 N O3 S 12 tachysterol3 tachysterol3 [ C27 H44 O, overall=78.78, db=78.78, Lipid ID=LMST03020223, METLIN ID=42160 ] tachysterol3 + 384.3398 1.0775833 78.78 (385.3465, 6738.38)(386.3467, 1842.51)(387.3464, 521.91) FindByMolecularFeature C27 H44 O 12 LMST03020223 Tauroursocholic acid Tauroursocholic acid [ C26 H45 N O7 S, overall=79.65, db=79.65, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid + 515.2941 3.76025 79.65 (516.3014, 28149.8)(517.3052, 7188.63)(518.3071, 2055.93) FindByMolecularFeature C26 H45 N O7 S 12 LMST05040014 THA THA [ C24 H36 O2, overall=97.00, db=97.00, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA + 356.2715 1.0845834 97 (357.2788, 58114.71)(358.2822, 17687.0)(359.2868, 2267.81) FindByMolecularFeature C24 H36 O2 12 LMFA01030822 TyrMe-Nap-OH TyrMe-Nap-OH [ C29 H26 N2 O7, overall=55.96, db=55.96, METLIN ID=65340 ] TyrMe-Nap-OH + 531.2049 1.2454166 55.96 (532.2123, 4739.82)(533.2144, 1715.05)(534.2134, 879.95) FindByMolecularFeature C29 H26 N2 O7 12 ZK118182 isopropyl ester ZK118182 isopropyl ester [ C23 H37 Cl O5, overall=71.36, db=71.36, CAS ID=154927-31-8, METLIN ID=64834 ] 154927-31-8 ZK118182 isopropyl ester + 428.2328 5.7938333 71.36 (429.2399, 2037.17)(430.2462, 565.15)(431.243, 630.09) FindByMolecularFeature C23 H37 Cl O5 12 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.838182 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=98.85, db=98.85, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.838182 + 425.314 1.838182 98.85 (426.3219, 593045.0)(427.3249, 171066.62)(428.3277, 27023.31)(429.3303, 3861.58) FindByMolecularFeature C24 H40 O5 11 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol [ C27 H48 O7, overall=81.61, db=81.61, Lipid ID=LMST01010327, METLIN ID=83928 ] (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol + 501.3664 1.2687274 81.61 (502.3734, 5126.46)(503.3763, 1723.54)(504.3843, 757.2) FindByMolecularFeature C27 H48 O7 11 LMST01010327 (R)-Flurbiprofen (R)-Flurbiprofen [ C15 H13 F O2, overall=64.46, db=64.46, CAS ID=51543-40-9, METLIN ID=63045 ] 51543-40-9 (R)-Flurbiprofen + 244.0892 2.378909 64.46 (245.0966, 3584.25)(246.0982, 1044.6)(247.1037, 809.97) FindByMolecularFeature C15 H13 F O2 11 ?-PHENYL-gamma-Aminobutyric Acid +6.8130007 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.32, db=85.32, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +6.8130007 + 179.0949 6.8130007 85.32 (180.1021, 25327.59)(181.1051, 3537.52) FindByMolecularFeature C10 H13 N O2 11 10-(beta-Dimethylaminopropionyl)phenothiazine 10-(beta-Dimethylaminopropionyl)phenothiazine [ C17 H18 N2 O S, overall=53.48, db=53.48, CAS ID=63834-04-8, KEGG ID=C17619, METLIN ID=71822 ] 63834-04-8 10-(beta-Dimethylaminopropionyl)phenothiazine + 298.1169 3.2032728 53.48 C17619 (321.1064, 1123.77)(299.1241, 9194.22)(300.1264, 1354.9) FindByMolecularFeature C17 H18 N2 O S 11 15-Oxo-5?-cholan-24-oic Acid +1.336 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=77.22, db=77.22, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid +1.336 + 374.2819 1.336 77.22 (375.2894, 6496.83)(376.2936, 2231.36)(377.2974, 1088.22)(749.5695, 942.7) FindByMolecularFeature C24 H38 O3 11 1-Aminocyclohexanecarboxylic acid 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=86.86, db=86.86, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid + 143.0947 7.072182 86.86 (144.1021, 19783.94)(145.1045, 1462.12) FindByMolecularFeature C7 H13 N O2 11 HMDB02279 1-Naphthylamine 1-Naphthylamine [ C10 H9 N, overall=66.30, db=66.30, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ] 134-32-7 1-Naphthylamine + 143.0736 4.539273 66.3 C14790 (144.0812, 14160.37)(145.0859, 2313.63)(146.0805, 1475.03)(161.1072, 9705.94)(162.1182, 2463.75) FindByMolecularFeature C10 H9 N 11 24-hydroxy-10Z-tetracosenoic acid 24-hydroxy-10Z-tetracosenoic acid [ C24 H46 O3, overall=38.96, db=38.96, Lipid ID=LMFA01050215, METLIN ID=74592 ] 24-hydroxy-10Z-tetracosenoic acid + 382.344 1.1236364 38.96 (405.334, 944.0)(383.3515, 3861.72)(384.3497, 2003.5) FindByMolecularFeature C24 H46 O3 11 LMFA01050215 35-aminobacteriohopane-32,33,34-triol 35-aminobacteriohopane-32,33,34-triol [ C35 H63 N O3, overall=58.45, db=58.45, Lipid ID=LMPR04000005, METLIN ID=53865 ] 35-aminobacteriohopane-32,33,34-triol + 545.4805 4.498728 58.45 (546.4877, 2330.22)(547.4898, 1439.16) FindByMolecularFeature C35 H63 N O3 11 LMPR04000005 3-Acetamidopropanal 3-Acetamidopropanal [ C5 H9 N O2, overall=87.21, db=87.21, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal + 115.0632 1.3682727 87.21 C18170 (116.0705, 47889.87)(117.0737, 3456.49) FindByMolecularFeature C5 H9 N O2 11 3-Isopropylcatechol 3-Isopropylcatechol [ C9 H12 O2, overall=59.01, db=59.01, CAS ID=2138-48-9, KEGG ID=C01014, METLIN ID=65552 ] 2138-48-9 3-Isopropylcatechol + 152.0842 1.1702728 59.01 C01014 (153.0905, 2754.04)(154.0885, 559.24)(170.1179, 20512.73)(171.1282, 3383.58) FindByMolecularFeature C9 H12 O2 11 5(6)-EpETrE-EA 5(6)-EpETrE-EA [ C22 H37 N O3, overall=67.14, db=67.14, Lipid ID=LMFA08040032, METLIN ID=36762 ] 5(6)-EpETrE-EA + 380.3032 1.5130908 67.14 (381.3107, 6449.19)(382.3142, 2427.36) FindByMolecularFeature C22 H37 N O3 11 LMFA08040032 5beta-Chola-3,8(14),11-trien-24-oic Acid 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=80.55, db=80.55, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid + 354.2557 1.0463636 80.55 (355.263, 11180.91)(356.2667, 3369.43) FindByMolecularFeature C24 H34 O2 11 LMST04010327 605.864@6.7756367 605.864@6.7756367 + 605.864 6.7756367 (606.8712, 31736.26)(607.8739, 2957.04)(608.8584, 597.45) FindByMolecularFeature 11 8-Hydroxyadenine +3.9255457 8-Hydroxyadenine [ C5 H5 N5 O, overall=76.31, db=76.31, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine +3.9255457 + 151.0503 3.9255457 76.31 (174.039, 4231.04)(152.0573, 18260.02)(153.065, 1686.35)(154.0526, 639.43) FindByMolecularFeature C5 H5 N5 O 11 HMDB00542 9-undecynoic acid 9-undecynoic acid [ C11 H18 O2, overall=65.52, db=65.52, METLIN ID=35271 ] 9-undecynoic acid + 182.1307 1.2131819 65.52 (387.2534, 1471.38)(183.1379, 2832.08)(184.1333, 795.14)(200.1659, 7790.92)(201.1699, 1500.29)(382.2929, 1476.52)(365.2652, 894.39) FindByMolecularFeature C11 H18 O2 11 all-trans-hexaprenyl diphosphate all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=88.32, db=88.32, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate + 603.346 3.944818 88.32 C01230 (604.3542, 5946.99)(605.3568, 1778.98)(606.3596, 698.44) FindByMolecularFeature C30 H52 O7 P2 11 LMPR03030005 A-Norpregn-3(5)-ene-2,20-dione A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=77.65, db=77.65, KEGG ID=C15263, METLIN ID=70740 ] A-Norpregn-3(5)-ene-2,20-dione + 300.2092 1.1511818 77.65 C15263 (301.2163, 15886.65)(302.2218, 2815.12) FindByMolecularFeature C20 H28 O2 11 C10 H22 O5 [ C10 H22 O5, overall=22.48, db=0.00, mfg=44.97 ] C10 H22 O5 + 222.1494 1.490182 22.48 (223.1567, 2271.14)(224.1584, 700.07)(225.1504, 535.78)(240.1805, 2479.36)(241.1801, 889.62)(445.3018, 862.96) FindByMolecularFeature C10 H22 O5 11 C13 H23 N O2 [ C13 H23 N O2, overall=37.58, db=0.00, mfg=75.15 ] C13 H23 N O2 + 225.1733 1.332909 37.58 (226.1808, 17250.07)(227.1807, 3176.36)(243.2056, 1105.06)(468.3816, 608.53)(451.3488, 1166.65) FindByMolecularFeature C13 H23 N O2 11 C15 H6 N5 O16 [ C15 H6 N5 O16, overall=33.77, db=0.00, mfg=67.55 ] C15 H6 N5 O16 + 511.9789 7.586 33.77 (512.9859, 15608.16)(513.9894, 2083.7) FindByMolecularFeature C15 H6 N5 O16 11 C16 H39 N11 O7 [ C16 H39 N11 O7, overall=36.77, db=0.00, mfg=73.55 ] C16 H39 N11 O7 + 497.3033 7.4746366 36.77 (498.3104, 13363.91)(499.3133, 1839.1) FindByMolecularFeature C16 H39 N11 O7 11 C19 H2 N O22 S [ C19 H2 N O22 S, overall=35.66, db=0.00, mfg=71.31 ] C19 H2 N O22 S + 627.8771 6.9645457 35.66 (628.8846, 33342.39)(629.8867, 4613.68)(630.8718, 745.46) FindByMolecularFeature C19 H2 N O22 S 11 C19 H39 N8 [ C19 H39 N8, overall=33.48, db=0.00, mfg=66.97 ] C19 H39 N8 + 379.3295 1.2132727 33.48 (380.3364, 3687.32)(381.3397, 1353.15) FindByMolecularFeature C19 H39 N8 11 C23 H29 N19 O8 S2 [ C23 H29 N19 O8 S2, overall=43.36, db=0.00, mfg=86.71 ] C23 H29 N19 O8 S2 + 763.1853 1.0198182 43.36 (764.1968, 4527.43)(765.195, 1599.09)(766.1916, 773.56) FindByMolecularFeature C23 H29 N19 O8 S2 11 C26 H55 N O14 +6.865364 [ C26 H55 N O14, overall=45.57, db=0.00, mfg=91.15 ] C26 H55 N O14 +6.865364 + 605.3623 6.865364 45.57 (606.3697, 63235.7)(607.3729, 14813.06)(608.3763, 1370.91) FindByMolecularFeature C26 H55 N O14 11 C27 H47 N8 O3 [ C27 H47 N8 O3, overall=38.01, db=0.00, mfg=76.01 ] C27 H47 N8 O3 + 531.3781 1.4672729 38.01 (532.3853, 4163.8)(533.3874, 1509.24) FindByMolecularFeature C27 H47 N8 O3 11 C28 H51 Cl N2 O4 S [ C28 H51 Cl N2 O4 S, overall=33.27, db=0.00, mfg=66.53 ] C28 H51 Cl N2 O4 S + 546.3209 1.5009091 33.27 (547.3282, 5290.98)(548.3314, 2050.77)(549.3429, 3237.26)(550.3465, 1504.67) FindByMolecularFeature C28 H51 Cl N2 O4 S 11 C29 H23 N O S2 [ C29 H23 N O S2, overall=36.36, db=0.00, mfg=72.72 ] C29 H23 N O S2 + 465.1218 1.0470909 36.36 (466.1305, 5539.81)(467.1284, 2533.6)(468.128, 842.91)(483.1553, 3255.97)(484.1518, 1118.9) FindByMolecularFeature C29 H23 N O S2 11 C31 H59 N O9 [ C31 H59 N O9, overall=45.06, db=0.00, mfg=90.12 ] C31 H59 N O9 + 589.4187 1.5688182 45.06 (590.426, 5233.48)(591.4287, 1802.01)(592.4338, 752.98) FindByMolecularFeature C31 H59 N O9 11 C38 H77 N O S2 [ C38 H77 N O S2, overall=46.26, db=0.00, mfg=92.52 ] C38 H77 N O S2 + 627.5434 1.0189999 46.26 (628.5515, 3865.53)(629.555, 1557.22)(630.5514, 530.14) FindByMolecularFeature C38 H77 N O S2 11 C45 H51 N26 O [ C45 H51 N26 O, overall=31.59, db=0.00, mfg=63.19 ] C45 H51 N26 O + 971.4741 1.0368181 31.59 (972.4814, 10457.84)(973.4846, 6147.91) FindByMolecularFeature C45 H51 N26 O 11 C6 H7 N O5 S [ C6 H7 N O5 S, overall=48.90, db=0.00, mfg=97.79 ] C6 H7 N O5 S + 205.0051 0.8925455 48.9 (227.9943, 2595.77)(206.0124, 10805.39)(207.0147, 821.22)(208.0103, 689.9) FindByMolecularFeature C6 H7 N O5 S 11 CAY10621 CAY10621 [ C26 H45 N O4, overall=91.89, db=91.89, CAS ID=120005-55-2, METLIN ID=45549 ] 120005-55-2 CAY10621 + 435.3347 1.0409092 91.89 (436.342, 9411.78)(437.3456, 3450.22)(438.3493, 777.47) FindByMolecularFeature C26 H45 N O4 11 Debromoaplysiatoxin Debromoaplysiatoxin [ C32 H48 O10, overall=95.74, db=95.74, CAS ID=52423-28-6, KEGG ID=C05148, METLIN ID=66295 ] 52423-28-6 Debromoaplysiatoxin + 592.3244 1.2424544 95.74 C05148 (593.3319, 11572.72)(594.3339, 4133.36)(595.3381, 1316.97) FindByMolecularFeature C32 H48 O10 11 DMPO +6.4671817 DMPO [ C6 H11 N O, overall=99.90, db=99.90, CAS ID=3317-61-1, METLIN ID=64638 ] 3317-61-1 DMPO +6.4671817 + 113.084 6.4671817 99.9 (114.0911, 106954.87)(115.0945, 7336.91)(116.1053, 1091.0)(131.1179, 742783.44)(132.1209, 57626.75)(133.1227, 3347.78)(227.175, 1644.96) FindByMolecularFeature C6 H11 N O 11 Ethyl 3-(N-butylacetamido)propionate Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=71.42, db=71.42, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate + 215.1529 1.4166363 71.42 C18830 (238.1426, 1710.2)(216.1599, 2894.0)(217.1606, 542.23) FindByMolecularFeature C11 H21 N O3 11 Evadol Evadol [ C16 H19 N O3, overall=81.45, db=81.45, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol + 273.1372 1.2625455 81.45 C15360 (274.1441, 15016.02)(275.1483, 3183.31)(291.1711, 3683.3)(292.1768, 1257.97) FindByMolecularFeature C16 H19 N O3 11 Gentamicin C1a +3.549727 Gentamicin C1a [ C19 H39 N5 O7, overall=94.36, db=94.36, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a +3.549727 + 471.2678 3.549727 94.36 C00908 (472.2747, 13742.44)(473.2782, 3254.66)(474.2807, 1097.01) FindByMolecularFeature C19 H39 N5 O7 11 Gliquidone +1.8444546 Gliquidone [ C27 H33 N3 O6 S, overall=81.00, db=81.00, CAS ID=33342-05-1, METLIN ID=3123 ] 33342-05-1 Gliquidone +1.8444546 + 544.2363 1.8444546 81 (545.2435, 14020.56)(546.2464, 6036.02)(547.2491, 1980.32) FindByMolecularFeature C27 H33 N3 O6 S 11 L-Adrenaline L-Adrenaline [ C9 H13 N O3, overall=84.72, db=84.72, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline + 183.0901 2.8788183 84.72 C00788 (206.0811, 603.76)(184.0974, 22804.02)(185.1004, 2780.81) FindByMolecularFeature C9 H13 N O3 11 Leu Ala Leu Ala [ C9 H18 N2 O3, overall=67.16, db=67.16, CAS ID=, METLIN ID=44685 ] Leu Ala + 202.1322 4.135818 67.16 (225.1221, 868.65)(203.1396, 4211.04)(204.1436, 833.6) FindByMolecularFeature C9 H18 N2 O3 11 L-Prolinamide L-Prolinamide [ C5 H10 N2 O, overall=86.36, db=86.36, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ] 7531-52-4 L-Prolinamide + 114.0788 6.7332735 86.36 C19781 (115.0864, 13625.04)(116.0824, 1256.42)(132.1128, 47376.04)(133.1161, 3412.37) FindByMolecularFeature C5 H10 N2 O 11 Lys Lys Lys Lys Lys Lys [ C18 H38 N6 O4, overall=53.24, db=53.24, METLIN ID=18451 ] Lys Lys Lys + 419.3229 1.0454545 53.24 (420.3302, 3420.8)(421.3345, 1565.88) FindByMolecularFeature C18 H38 N6 O4 11 Mequitazine +3.0796363 Mequitazine [ C20 H22 N2 S, overall=66.96, db=66.96, CAS ID=29216-28-2, KEGG ID=C12755, METLIN ID=69479 ] 29216-28-2 Mequitazine +3.0796363 + 322.1529 3.0796363 66.96 C12755 (345.143, 3593.48)(346.1491, 882.67)(323.1601, 21820.63)(324.1641, 5255.46)(325.1702, 1018.85) FindByMolecularFeature C20 H22 N2 S 11 Multifidol Multifidol [ C11 H14 O4, overall=70.53, db=70.53, CAS ID=125074-06-8, KEGG ID=C10709, METLIN ID=68515 ] 125074-06-8 Multifidol + 210.0904 1.1763636 70.53 C10709 (233.0797, 1672.03)(211.0974, 5356.68)(212.0997, 1053.03)(228.1258, 904.19) FindByMolecularFeature C11 H14 O4 11 O-butanoyl-carnitine O-butanoyl-carnitine [ C11 H22 N O4, overall=82.16, db=82.16, KEGG ID=C02862, METLIN ID=36666 ] O-butanoyl-carnitine + 231.1473 1.7389091 82.16 C02862 (254.136, 1408.77)(232.1546, 8347.18)(233.1581, 1385.27) FindByMolecularFeature C11 H22 N O4 11 PE(9:0/9:0)[U] PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=77.61, db=77.61, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] + 495.2967 6.2147274 77.61 (496.304, 21049.57)(497.3072, 4236.44) FindByMolecularFeature C23 H46 N O8 P 11 LMGP02010285 Perindoprilat lactam A Perindoprilat lactam A [ C17 H26 N2 O4, overall=99.39, db=99.39, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A + 322.1887 1.5990001 99.39 (345.1791, 3340.2)(346.1808, 1114.33)(323.1967, 34202.68)(324.1999, 6860.34)(325.1989, 904.03) FindByMolecularFeature C17 H26 N2 O4 11 Phenyl glucuronide Phenyl glucuronide [ C12 H14 O7, overall=83.17, db=83.17, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide + 270.0746 1.2568182 83.17 (293.064, 2116.55)(271.0819, 12773.19)(272.0859, 1510.45)(288.1076, 3020.96)(289.111, 1243.08) FindByMolecularFeature C12 H14 O7 11 PI(22:1(11Z)/0:0) PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=93.69, db=93.69, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) + 671.4017 7.1000905 93.69 (672.4088, 26590.32)(673.4122, 8137.48)(674.4142, 943.45) FindByMolecularFeature C31 H59 O12 P 11 LMGP06050022 PS(19:0/0:0) PS(19:0/0:0) [ C25 H50 N O9 P, overall=88.17, db=88.17, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) + 539.323 6.443182 88.17 (540.3303, 38491.54)(541.3338, 7708.55)(542.3338, 958.27) FindByMolecularFeature C25 H50 N O9 P 11 LMGP03050028 Trichostatin A +6.2479997 Trichostatin A [ C17 H22 N2 O3, overall=74.57, db=74.57, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +6.2479997 + 302.1632 6.2479997 74.57 (303.1704, 10907.14)(304.1732, 2999.32) FindByMolecularFeature C17 H22 N2 O3 11 LMPK01000055 Tyr Thr Lys Tyr Thr Lys [ C19 H30 N4 O6, overall=90.58, db=90.58, METLIN ID=22716 ] Tyr Thr Lys + 410.2149 2.907091 90.58 (433.2056, 891.12)(411.2226, 4529.84)(412.226, 863.58)(428.2487, 14975.07)(429.2522, 3114.53)(430.2563, 915.72) FindByMolecularFeature C19 H30 N4 O6 11 (-)-Kanshone A (-)-Kanshone A [ C15 H24 O2, overall=64.63, db=64.63, METLIN ID=53426 ] (-)-Kanshone A + 236.1788 1.1384001 64.63 (259.1701, 821.92)(237.1841, 3591.04)(238.1866, 1146.12)(254.2127, 12642.38)(255.2169, 3217.69)(473.3671, 621.0) FindByMolecularFeature C15 H24 O2 10 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=97.42, db=97.42, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid + 425.3141 1.6839001 97.42 (426.321, 34550.11)(427.3245, 10549.41)(428.3274, 1811.82) FindByMolecularFeature C24 H40 O5 10 1000.2793@1.0093 1000.2793@1.0093 + 1000.2793 1.0093 (1001.287, 23966.43)(1002.2857, 15055.03)(1003.2831, 7135.42)(1004.2821, 3047.14)(1005.2753, 1181.93) FindByMolecularFeature 10 1056.2844@1.0370001 1056.2844@1.0370001 + 1056.2844 1.0370001 (1079.2758, 669.39)(1057.295, 14675.44)(1058.294, 8515.3)(1059.2933, 4570.42) FindByMolecularFeature 10 1074.2981@1.0069001 1074.2981@1.0069001 + 1074.2981 1.0069001 (1075.3054, 17648.24)(1076.3037, 11414.14)(1077.3018, 5705.88)(1078.2987, 2755.81)(1079.29, 692.01) FindByMolecularFeature 10 11(R)-HETE 11(R)-HETE [ C20 H32 O3, overall=71.16, db=71.16, Lipid ID=LMFA03060085, CAS ID=73347-43-0, METLIN ID=36337 ] 73347-43-0 11(R)-HETE + 320.2347 1.1594 71.16 (663.4532, 919.77)(321.2427, 6600.87)(322.2451, 1877.39)(323.2522, 1090.34)(338.2671, 982.21) FindByMolecularFeature C20 H32 O3 10 LMFA03060085 123.0173@7.2527 123.0173@7.2527 + 123.0173 7.2527 (124.0243, 12854.06)(125.0261, 2451.88) FindByMolecularFeature 10 17-Epiestriol +6.6743994 17-Epiestriol [ C18 H24 O3, overall=74.37, db=74.37, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol +6.6743994 + 310.1529 6.6743994 74.37 (311.16, 22164.47)(312.1628, 4124.53) FindByMolecularFeature C18 H24 O3 10 HMDB00356 LMST02010049 1-Phenylbiguanide 1-Phenylbiguanide [ C8 H11 N5, overall=75.63, db=75.63, CAS ID=102-02-3, METLIN ID=44226 ] 102-02-3 1-Phenylbiguanide + 177.1006 1.3675001 75.63 (200.091, 5275.27)(201.1035, 1344.16)(178.1077, 43829.06)(179.12, 4694.46)(180.1025, 1983.53)(372.2375, 687.79) FindByMolecularFeature C8 H11 N5 10 2,3-dinor Thromboxane B1 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=60.62, db=60.62, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 + 361.2464 1.0692999 60.62 (362.2539, 3752.58)(363.2553, 2486.72)(364.2647, 819.79) FindByMolecularFeature C18 H32 O6 10 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +7.501401 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol [ C8 H13 N3 O, overall=89.11, db=89.11, CAS ID=40778-16-3, KEGG ID=C10916, METLIN ID=68685 ] 40778-16-3 2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +7.501401 + 184.1327 7.501401 89.11 C10916 (185.1399, 21486.56)(186.1442, 2712.46)(187.1446, 913.37) FindByMolecularFeature C8 H13 N3 O 10 2R-aminoheptanoic acid +6.4694 2R-aminoheptanoic acid [ C7 H15 N O2, overall=99.94, db=99.94, METLIN ID=35932 ] 2R-aminoheptanoic acid +6.4694 + 145.1101 6.4694 99.94 (146.1175, 163003.78)(147.1207, 13729.65)(148.122, 1446.64) FindByMolecularFeature C7 H15 N O2 10 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=36.79, db=36.79, Lipid ID=LMST04080001, METLIN ID=84919 ] 3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid + 530.3179 6.3043 36.79 (531.3247, 9575.33)(532.3284, 1574.21) FindByMolecularFeature C29 H48 O7 10 LMST04080001 3-Buten-1-amine +5.4347005 3-Buten-1-amine [ C4 H9 N, overall=84.55, db=84.55, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +5.4347005 + 71.0733 5.4347005 84.55 C12244 (72.0806, 12257.82)(73.0838, 946.87) FindByMolecularFeature C4 H9 N 10 3-hydroxy-dodecanedioic acid +1.1628001 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=65.98, db=65.98, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +1.1628001 + 246.1476 1.1628001 65.98 (269.1393, 1334.55)(247.1547, 8874.66)(248.1582, 2035.05)(249.1527, 1329.47) FindByMolecularFeature C12 H22 O5 10 HMDB00413 LMFA01170089 3-Hydroxyisovalerylcarnitine +1.3431001 3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=55.95, db=55.95, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ] 3-Hydroxyisovalerylcarnitine +1.3431001 + 239.1749 1.3431001 55.95 (262.165, 4838.01)(263.1667, 1997.99)(240.1805, 2103.07) FindByMolecularFeature C12 H24 N O5 10 HMDB02138 3-Methylorsellinic Acid 3-Methylorsellinic Acid [ C9 H10 O4, overall=77.87, db=77.87, CAS ID=4707-46-4, METLIN ID=43818 ] 4707-46-4 3-Methylorsellinic Acid + 199.0855 6.4679003 77.87 (200.0922, 17156.32)(201.0977, 1993.09) FindByMolecularFeature C9 H10 O4 10 4-(Trimethylammonio)but-2-enoate +6.1977997 4-(Trimethylammonio)but-2-enoate [ C7 H14 N O2, overall=81.04, db=81.04, KEGG ID=C04114, METLIN ID=66118 ] 4-(Trimethylammonio)but-2-enoate +6.1977997 + 143.0949 6.1977997 81.04 C04114 (166.0866, 1583.22)(144.1022, 12988.18)(145.1046, 1248.03)(146.0912, 667.52) FindByMolecularFeature C7 H14 N O2 10 423.3561@1.2616999 423.3561@1.2616999 + 423.3561 1.2616999 (424.3645, 1851.35)(425.3679, 1173.86)(426.3547, 762.66) FindByMolecularFeature 10 487.351@1.2615999 487.351@1.2615999 + 487.351 1.2615999 (488.3583, 686.21)(489.3556, 874.52)(490.3628, 639.33) FindByMolecularFeature 10 4-Aminomethylindole 4-Aminomethylindole [ C9 H9 N2, overall=81.01, db=81.01, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole + 167.0587 1.9605001 81.01 (168.0662, 12019.09)(169.0692, 1819.41) FindByMolecularFeature C9 H9 N2 10 4-Dimethylamino-L-phenylalanine 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=96.33, db=96.33, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine + 225.148 6.6341004 96.33 C18619 (226.1553, 80587.09)(227.1591, 12123.15)(228.1608, 2192.15) FindByMolecularFeature C11 H16 N2 O2 10 4-Hydroxy-2-quinolone +1.6017001 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=83.29, db=83.29, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +1.6017001 + 161.048 1.6017001 83.29 C16716 (162.0552, 10475.0)(163.0592, 1353.19)(179.0801, 779.25) FindByMolecularFeature C9 H7 N O2 10 4-Hydroxylevamisole Glucuronide 4-Hydroxylevamisole Glucuronide [ C17 H20 N2 O7 S, overall=55.78, db=55.78, CAS ID=90032-40-9, METLIN ID=728 ] 90032-40-9 4-Hydroxylevamisole Glucuronide + 418.0795 0.7152 55.78 (419.0868, 5265.91)(420.0914, 1908.79) FindByMolecularFeature C17 H20 N2 O7 S 10 4-PIOL 4-PIOL [ C8 H12 N2 O2, overall=69.17, db=69.17, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL + 168.09 1.9552 69.17 C13710 (169.0972, 18378.25)(170.1044, 1340.21)(171.1045, 1641.97) FindByMolecularFeature C8 H12 N2 O2 10 561.8378@6.5539002 561.8378@6.5539002 + 561.8378 6.5539002 (562.8452, 26033.76)(563.8473, 2995.15) FindByMolecularFeature 10 7-Tridecenoic acid; C13:1n-6 7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=47.44, db=47.44, Lipid ID=LMFA01030595, METLIN ID=74252 ] 7-Tridecenoic acid; C13:1n-6 + 212.178 1.2373002 47.44 (235.1686, 1482.55)(447.3461, 1331.21)(213.1851, 3995.69)(425.3663, 692.69) FindByMolecularFeature C13 H24 O2 10 LMFA01030595 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) [ C13 H19 N O4, overall=97.04, db=97.04, CAS ID=105920-65-8, METLIN ID=1452 ] 105920-65-8 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) + 270.158 6.3569 97.04 (271.1654, 14948.85)(272.1691, 2040.84)(273.1687, 541.32) FindByMolecularFeature C13 H19 N O4 10 Ala Asn Asn Ala Asn Asn [ C11 H19 N5 O6, overall=58.90, db=58.90, METLIN ID=23271 ] Ala Asn Asn + 334.1604 1.5733001 58.9 (335.1687, 3184.7)(336.1728, 957.98)(337.1678, 765.37) FindByMolecularFeature C11 H19 N5 O6 10 Allopumiliotoxin 267A Allopumiliotoxin 267A [ C16 H29 N O2, overall=58.70, db=58.70, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A + 267.2194 1.2371001 58.7 C20034 (268.2274, 3688.39)(269.2193, 866.83) FindByMolecularFeature C16 H29 N O2 10 alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone [ C24 H28 O5, overall=65.59, db=65.59, Lipid ID=LMPK12120572, METLIN ID=52374 ] alpha,4,2'-Trihydroxy-4-O-geranyldihydrochalcone + 396.1945 1.1141 65.59 (397.2017, 2977.01)(398.2039, 1153.11) FindByMolecularFeature C24 H28 O5 10 LMPK12120572 Ammodendrine +7.22 Ammodendrine [ C12 H20 N2 O, overall=77.06, db=77.06, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine +7.22 + 230.1382 7.22 77.06 C10125 (231.1453, 29572.21)(232.1494, 3633.22) FindByMolecularFeature C12 H20 N2 O 10 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +1.6074 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl [ C20 H22 O8, overall=65.40, db=65.40, CAS ID=91488-19-6, METLIN ID=1377 ] 91488-19-6 b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl +1.6074 + 407.1581 1.6074 65.4 (408.1647, 6990.56)(409.1726, 2066.47) FindByMolecularFeature C20 H22 O8 10 Benzyloxyphenylisoserine Methylester Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=69.22, db=69.22, CAS ID=32981-85-4, METLIN ID=73564 ] 32981-85-4 Benzyloxyphenylisoserine Methylester + 316.1427 1.2111001 69.22 (317.1501, 6795.41)(318.153, 2043.27) FindByMolecularFeature C17 H17 N O4 10 C10 H21 N O4 [ C10 H21 N O4, overall=32.88, db=0.00, mfg=65.76 ] C10 H21 N O4 + 219.1471 1.5481 32.88 (242.1375, 976.89)(220.1543, 4812.92)(221.1567, 1113.32) FindByMolecularFeature C10 H21 N O4 10 C11 H19 N5 O3 [ C11 H19 N5 O3, overall=31.62, db=0.00, mfg=63.23 ] C11 H19 N5 O3 + 269.1477 6.0642 31.62 (292.1399, 843.0)(270.155, 5613.39)(271.159, 1425.26) FindByMolecularFeature C11 H19 N5 O3 10 C16 H22 N2 O4 +3.5173001 [ C16 H22 N2 O4, overall=42.09, db=0.00, mfg=84.18 ] C16 H22 N2 O4 +3.5173001 + 306.1583 3.5173001 42.09 (329.1468, 1765.07)(635.3071, 938.89)(307.1654, 6782.44)(308.1685, 1416.57) FindByMolecularFeature C16 H22 N2 O4 10 C17 H31 N5 [ C17 H31 N5, overall=41.10, db=0.00, mfg=82.21 ] C17 H31 N5 + 305.2571 1.2061001 41.1 (328.244, 631.94)(306.2647, 7345.95)(307.2663, 1613.09) FindByMolecularFeature C17 H31 N5 10 C17 H43 N16 O7 +6.7519007 [ C17 H43 N16 O7, overall=48.06, db=0.00, mfg=96.12 ] C17 H43 N16 O7 +6.7519007 + 583.3493 6.7519007 48.06 (584.3567, 57894.84)(585.3596, 12413.96)(586.3628, 1434.49) FindByMolecularFeature C17 H43 N16 O7 10 C19 H41 N6 O8 [ C19 H41 N6 O8, overall=43.23, db=0.00, mfg=86.45 ] C19 H41 N6 O8 + 481.2992 6.3157005 43.23 (482.3069, 184453.05)(483.3098, 29571.3)(484.3128, 1700.56) FindByMolecularFeature C19 H41 N6 O8 10 C21 H2 N2 O21 S +7.0801 [ C21 H2 N2 O21 S, overall=31.24, db=0.00, mfg=62.49 ] C21 H2 N2 O21 S +7.0801 + 649.8902 7.0801 31.24 (650.8975, 37070.72)(651.9008, 4104.75)(652.8912, 728.02) FindByMolecularFeature C21 H2 N2 O21 S 10 C21 H51 N21 O4 S [ C21 H51 N21 O4 S, overall=43.41, db=0.00, mfg=86.82 ] C21 H51 N21 O4 S + 693.4148 7.1966004 43.41 (694.422, 19271.32)(695.4249, 4563.12)(696.4273, 895.72) FindByMolecularFeature C21 H51 N21 O4 S 10 C22 H11 N10 O2 [ C22 H11 N10 O2, overall=34.82, db=0.00, mfg=69.64 ] C22 H11 N10 O2 + 447.1089 1.0472 34.82 (448.1157, 4798.15)(449.1127, 1546.52) FindByMolecularFeature C22 H11 N10 O2 10 C22 H43 N4 O [ C22 H43 N4 O, overall=23.37, db=0.00, mfg=46.74 ] C22 H43 N4 O + 379.3442 1.1019001 23.37 (402.3327, 1254.27)(403.329, 1178.65)(380.3504, 1603.66) FindByMolecularFeature C22 H43 N4 O 10 C24 H41 N8 O [ C24 H41 N8 O, overall=45.19, db=0.00, mfg=90.39 ] C24 H41 N8 O + 457.3397 1.2327999 45.19 (458.3474, 9012.38)(459.3504, 3144.36)(460.3528, 997.42) FindByMolecularFeature C24 H41 N8 O 10 C25 H49 Cl N O5 [ C25 H49 Cl N O5, overall=37.97, db=0.00, mfg=75.94 ] C25 H49 Cl N O5 + 478.3292 1.3427 37.97 (501.3217, 1188.93)(479.3361, 3165.82)(480.3423, 970.79)(481.3344, 1462.6)(496.364, 548.91) FindByMolecularFeature C25 H49 Cl N O5 10 C25 H52 O S2 [ C25 H52 O S2, overall=35.78, db=0.00, mfg=71.56 ] C25 H52 O S2 + 432.3447 1.2335 35.78 (455.3343, 1541.38)(456.3333, 898.19)(433.3514, 1403.76)(450.379, 4125.79)(451.3822, 1199.3)(452.3908, 973.59) FindByMolecularFeature C25 H52 O S2 10 C27 H53 N8 O10 +7.0788994 [ C27 H53 N8 O10, overall=46.53, db=0.00, mfg=93.05 ] C27 H53 N8 O10 +7.0788994 + 649.3886 7.0788994 46.53 (650.396, 57258.32)(651.399, 16113.04)(652.403, 1408.88) FindByMolecularFeature C27 H53 N8 O10 10 C32 H24 N9 O S2 [ C32 H24 N9 O S2, overall=43.63, db=0.00, mfg=87.25 ] C32 H24 N9 O S2 + 614.156 1.0275999 43.63 (615.1637, 34368.08)(616.1613, 14146.77)(617.1619, 4657.54)(618.1581, 933.36) FindByMolecularFeature C32 H24 N9 O S2 10 C32 H44 N4 O4 +4.4172 [ C32 H44 N4 O4, overall=46.89, db=0.00, mfg=93.78 ] C32 H44 N4 O4 +4.4172 + 548.3357 4.4172 46.89 (549.3432, 10114.96)(550.3467, 4264.56)(551.3515, 1110.31) FindByMolecularFeature C32 H44 N4 O4 10 C33 H50 N27 O3 [ C33 H50 N27 O3, overall=32.00, db=0.00, mfg=64.00 ] C33 H50 N27 O3 + 872.4583 5.6989007 32 (873.4651, 3006.9)(874.4684, 1680.48) FindByMolecularFeature C33 H50 N27 O3 10 C36 H57 N29 O [ C36 H57 N29 O, overall=34.12, db=0.00, mfg=68.24 ] C36 H57 N29 O + 911.5297 5.8478994 34.12 (912.537, 3001.99)(913.5404, 1447.54) FindByMolecularFeature C36 H57 N29 O 10 C6 H12 O3 S [ C6 H12 O3 S, overall=48.73, db=0.00, mfg=97.45 ] C6 H12 O3 S + 164.0512 2.8215 48.73 (187.0409, 2423.8)(165.0585, 31121.45)(166.062, 2671.11)(167.0552, 1487.87) FindByMolecularFeature C6 H12 O3 S 10 C8 H16 O2 S [ C8 H16 O2 S, overall=23.65, db=0.00, mfg=47.31 ] C8 H16 O2 S + 176.0868 1.5718 23.65 (177.0939, 3077.01)(370.2045, 2164.28)(353.1818, 1432.3) FindByMolecularFeature C8 H16 O2 S 10 DIBOA DIBOA [ C8 H7 N O4, overall=82.37, db=82.37, CAS ID=17359-54-5, KEGG ID=C15770, METLIN ID=64531 ] 17359-54-5 DIBOA + 181.0381 1.6303002 82.37 C15770 (182.0452, 4510.87)(183.0492, 759.04)(199.0717, 13464.58)(200.0765, 1713.59)(201.0738, 871.79) FindByMolecularFeature C8 H7 N O4 10 Dihydroxycarteolol M2 +3.3627002 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=83.63, db=83.63, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +3.3627002 + 324.1684 3.3627002 83.63 (347.1575, 2908.58)(348.1602, 680.88)(325.1758, 7684.27)(326.1792, 1616.13) FindByMolecularFeature C16 H24 N2 O5 10 Dihydroxycarteolol M2 +6.4651003 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=97.48, db=97.48, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +6.4651003 + 324.1684 6.4651003 97.48 (325.1756, 90883.92)(326.1787, 18247.23)(327.1859, 3394.91)(328.1937, 714.49) FindByMolecularFeature C16 H24 N2 O5 10 Dihydroxymelphalan Dihydroxymelphalan [ C13 H20 N2 O4, overall=96.20, db=96.20, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan + 268.1425 6.8387003 96.2 (269.1498, 57026.16)(270.1528, 10516.48)(271.1591, 1538.61) FindByMolecularFeature C13 H20 N2 O4 10 Dimethylaminoethyl reserpilinate +1.4954 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=99.31, db=99.31, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate +1.4954 + 469.2573 1.4954 99.31 C13441 (470.2646, 27510.81)(471.268, 8128.25)(472.272, 1605.89) FindByMolecularFeature C26 H35 N3 O5 10 Ethambutol aldehyde Ethambutol aldehyde [ C10 H20 N2 O2, overall=99.30, db=99.30, CAS ID=502-25-0, METLIN ID=2588 ] 502-25-0 Ethambutol aldehyde + 200.1528 2.2171998 99.3 (201.1601, 60245.36)(202.1629, 7152.37)(203.1655, 923.19) FindByMolecularFeature C10 H20 N2 O2 10 Gabapentin Gabapentin [ C9 H17 N O2, overall=79.35, db=79.35, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin + 171.1263 1.1696999 79.35 C07018 (172.1336, 23623.37)(173.1359, 3567.25) FindByMolecularFeature C9 H17 N O2 10 HMDB05015 Gliquidone +1.6873001 Gliquidone [ C27 H33 N3 O6 S, overall=86.54, db=86.54, CAS ID=33342-05-1, METLIN ID=3123 ] 33342-05-1 Gliquidone +1.6873001 + 544.2366 1.6873001 86.54 (545.2437, 14201.01)(546.2462, 5673.12)(547.2483, 1760.99) FindByMolecularFeature C27 H33 N3 O6 S 10 Hexanoylglycine Hexanoylglycine [ C8 H15 N O3, overall=53.13, db=53.13, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine + 173.1054 1.6667999 53.13 (174.1127, 6187.33)(175.1124, 979.16)(176.1115, 869.13)(191.1378, 697.01) FindByMolecularFeature C8 H15 N O3 10 HMDB00701 Hypericin Hypericin [ C30 H16 O8, overall=37.13, db=37.13, Lipid ID=LMPK13040001, KEGG ID=C07606, METLIN ID=41034 ] Hypericin + 504.0801 1.0536 37.13 C07606 (505.0899, 5092.11)(506.0918, 2287.9)(507.087, 1807.85) FindByMolecularFeature C30 H16 O8 10 LMPK13040001 Isobutyrylglycine Isobutyrylglycine [ C6 H11 N O3, overall=75.45, db=75.45, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ] 15926-18-8 Isobutyrylglycine + 145.0739 2.1017 75.45 (146.0811, 10813.68)(147.0847, 838.04)(148.0752, 776.53) FindByMolecularFeature C6 H11 N O3 10 HMDB00730 Isonicotineamide Isonicotineamide [ C6 H6 N2 O, overall=87.31, db=87.31, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ] 1453-82-3 Isonicotineamide + 122.0478 6.2707 87.31 C02421 (123.0551, 129604.38)(124.0585, 9137.08) FindByMolecularFeature C6 H6 N2 O 10 Istamycin AO Istamycin AO [ C13 H27 N3 O7, overall=73.99, db=73.99, KEGG ID=C17982, METLIN ID=71978 ] Istamycin AO + 354.213 5.0884004 73.99 C17982 (355.2202, 23312.79)(356.2231, 2591.46) FindByMolecularFeature C13 H27 N3 O7 10 Juvabione +6.4171996 Juvabione [ C16 H26 O3, overall=78.65, db=78.65, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ] 17904-27-7 Juvabione +6.4171996 + 288.1687 6.4171996 78.65 C09693 (289.176, 15731.11)(290.1799, 2420.85) FindByMolecularFeature C16 H26 O3 10 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.613 L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=98.95, db=98.95, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.613 + 225.1004 6.613 98.95 (226.1078, 90434.55)(227.1113, 11561.06)(228.1127, 1685.36) FindByMolecularFeature C11 H15 N O4 10 L-isoleucyl-L-proline +8.3212 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=98.69, db=98.69, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +8.3212 + 228.1479 8.3212 98.69 (229.1552, 477972.75)(230.1582, 64509.69)(231.1608, 7265.79)(232.163, 838.98) FindByMolecularFeature C11 H20 N2 O3 10 HMDB11174 Lyngbyatoxin Lyngbyatoxin [ C27 H39 N3 O2, overall=74.96, db=74.96, CAS ID=70497-14-2, KEGG ID=C15720, METLIN ID=71051 ] 70497-14-2 Lyngbyatoxin + 459.2864 6.2002 74.96 C15720 (460.2937, 211352.75)(461.2965, 30013.51)(462.2989, 1579.85) FindByMolecularFeature C27 H39 N3 O2 10 Lys Thr Tyr Lys Thr Tyr [ C19 H30 N4 O6, overall=73.58, db=73.58, METLIN ID=17627 ] Lys Thr Tyr + 427.2416 3.1305 73.58 (428.2489, 7089.26)(429.252, 1978.26) FindByMolecularFeature C19 H30 N4 O6 10 Melibiose Melibiose [ C12 H22 O11, overall=78.79, db=78.79, CAS ID=585-99-9, KEGG ID=C05402, METLIN ID=3478, HMP ID=HMDB00048 ] 585-99-9 Melibiose + 364.0983 6.0593 78.79 C05402 (365.1044, 8428.69)(366.1099, 1157.04) FindByMolecularFeature C12 H22 O11 10 HMDB00048 Methyldopexamine sulfate +1.4518001 Methyldopexamine sulfate [ C23 H34 N2 O5 S, overall=75.59, db=75.59, CAS ID=, METLIN ID=2392 ] Methyldopexamine sulfate +1.4518001 + 467.2418 1.4518001 75.59 (468.2491, 34423.18)(469.2526, 10203.26)(470.2627, 3974.13) FindByMolecularFeature C23 H34 N2 O5 S 10 MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C23 H36 O4, overall=83.06, db=83.06, METLIN ID=62333, HMP ID=HMDB11550 ] MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) + 398.2431 1.124 83.06 (399.2507, 15937.18)(400.2548, 3931.72) FindByMolecularFeature C23 H36 O4 10 HMDB11550 N(alpha)-Benzyloxycarbonyl-L-leucine N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=85.49, db=85.49, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine + 282.1582 6.7297006 85.49 C04335 (283.1655, 54642.45)(284.1685, 9694.39)(285.1573, 3146.04)(286.1531, 302.84) FindByMolecularFeature C14 H19 N O4 10 N-decanoyl-L-Homoserine lactone N-decanoyl-L-Homoserine lactone [ C14 H25 N O3, overall=82.64, db=82.64, CAS ID=177315-87-6, METLIN ID=45310 ] 177315-87-6 N-decanoyl-L-Homoserine lactone + 255.1829 5.5036 82.64 (256.1908, 9297.71)(257.1927, 1683.41) FindByMolecularFeature C14 H25 N O3 10 N-palmitoyl tyrosine N-palmitoyl tyrosine [ C25 H41 N O4, overall=79.27, db=79.27, Lipid ID=LMFA08020098, METLIN ID=75480 ] N-palmitoyl tyrosine + 419.306 1.1794001 79.27 (420.3132, 13918.65)(421.3164, 3481.24)(422.3163, 1270.29) FindByMolecularFeature C25 H41 N O4 10 LMFA08020098 Pederin Pederin [ C25 H45 N O9, overall=66.28, db=66.28, CAS ID=27973-72-4, KEGG ID=C15760, METLIN ID=71091 ] 27973-72-4 Pederin + 503.3127 6.4322 66.28 C15760 (504.32, 144371.72)(505.323, 25606.17)(506.3255, 1572.32) FindByMolecularFeature C25 H45 N O9 10 Phencyclidine Phencyclidine [ C17 H25 N, overall=82.95, db=82.95, CAS ID=77-10-1, KEGG ID=C07575, METLIN ID=66688 ] 77-10-1 Phencyclidine + 243.1989 3.0248 82.95 C07575 (244.2059, 7857.87)(245.2104, 1692.29) FindByMolecularFeature C17 H25 N 10 Piperidione +1.1708 Piperidione [ C9 H15 N O2, overall=63.51, db=63.51, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ] 77-03-2 Piperidione +1.1708 + 169.1106 1.1708 63.51 C17730 (192.1024, 893.23)(170.1179, 17995.66)(171.1286, 2688.09) FindByMolecularFeature C9 H15 N O2 10 p-Lactophenetide p-Lactophenetide [ C11 H15 N O3, overall=63.02, db=63.02, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide + 209.1056 1.5072 63.02 C14262 (210.1128, 10840.73)(211.1233, 1886.13)(227.1385, 1186.78) FindByMolecularFeature C11 H15 N O3 10 p-Lactophenetide +6.3553 p-Lactophenetide [ C11 H15 N O3, overall=94.82, db=94.82, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +6.3553 + 209.1056 6.3553 94.82 C14262 (210.113, 22686.19)(211.1167, 3054.41)(212.1211, 820.62)(227.1391, 2316.78) FindByMolecularFeature C11 H15 N O3 10 Pro Ser Gly Pro Ser Gly [ C10 H17 N3 O5, overall=97.84, db=97.84, METLIN ID=17780 ] Pro Ser Gly + 259.1171 6.2986 97.84 (260.1243, 37628.54)(261.1281, 4979.26)(262.13, 860.71) FindByMolecularFeature C10 H17 N3 O5 10 Promecarb Promecarb [ C12 H17 N O2, overall=78.29, db=78.29, CAS ID=2631-37-0, KEGG ID=C18956, METLIN ID=72716 ] 2631-37-0 Promecarb + 207.1257 6.3100996 78.29 C18956 (230.1141, 4398.76)(231.1224, 1083.5)(208.1339, 9805.05)(209.1367, 1850.57) FindByMolecularFeature C12 H17 N O2 10 S-2-Octenoyl CoA S-2-Octenoyl CoA [ C29 H48 N7 O17 P3 S, overall=56.27, db=56.27, CAS ID=71629-68-0, METLIN ID=58140, HMP ID=HMDB02992 ] 71629-68-0 S-2-Octenoyl CoA + 908.2494 1.0182 56.27 (909.2428, 15200.26)(910.2378, 13584.62)(911.2372, 8271.12) FindByMolecularFeature C29 H48 N7 O17 P3 S 10 HMDB02992 Trimethylolpropane triacrylate Trimethylolpropane triacrylate [ C15 H20 O6, overall=60.41, db=60.41, CAS ID=15625-89-5, KEGG ID=C14537, METLIN ID=70137 ] 15625-89-5 Trimethylolpropane triacrylate + 296.1268 1.1291001 60.41 C14537 (297.1335, 4129.01)(298.1399, 1106.48) FindByMolecularFeature C15 H20 O6 10 Tyr Leu Tyr Leu [ C15 H22 N2 O4, overall=86.19, db=86.19, METLIN ID=24037 ] Tyr Leu + 294.1578 6.5336 86.19 (295.1651, 67839.38)(296.1685, 11757.01) FindByMolecularFeature C15 H22 N2 O4 10 Val Asp Gly Val Asp Gly [ C11 H19 N3 O6, overall=98.75, db=98.75, METLIN ID=18123 ] Val Asp Gly + 289.1276 6.6404 98.75 (290.1345, 28464.51)(291.1376, 3798.77)(292.1413, 1020.99)(307.1655, 756.01) FindByMolecularFeature C11 H19 N3 O6 10 Val Tyr His Val Tyr His [ C20 H27 N5 O5, overall=28.33, db=28.33, METLIN ID=17347 ] Val Tyr His + 417.2049 1.3230002 28.33 (418.2122, 6863.41)(419.2191, 2394.96)(435.2373, 623.57) FindByMolecularFeature C20 H27 N5 O5 10 Volicitin Volicitin [ C23 H38 N2 O5, overall=33.75, db=33.75, KEGG ID=C16345, METLIN ID=71177 ] Volicitin + 439.3043 6.063899 33.75 C16345 (440.3116, 2104.87)(441.308, 1271.45) FindByMolecularFeature C23 H38 N2 O5 10 VPGPR Enterostatin VPGPR Enterostatin [ C23 H40 N8 O6, overall=39.04, db=39.04, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ] 144964-56-7 VPGPR Enterostatin + 541.3293 7.7661004 39.04 (542.3366, 14159.86)(543.3397, 1947.4) FindByMolecularFeature C23 H40 N8 O6 10 HMDB03577 W123 +1.3951 W123 [ C17 H26 N2 O3, overall=91.57, db=91.57, METLIN ID=64710 ] W123 +1.3951 + 306.1946 1.3951 91.57 (329.1848, 4361.43)(330.1867, 1398.07)(635.378, 1799.93)(307.2022, 301279.28)(308.205, 60852.84)(309.2193, 9591.85)(310.2239, 1667.86)(613.3954, 4844.91)(614.3984, 1610.38) FindByMolecularFeature C17 H26 N2 O3 10 (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=48.64, db=48.64, Lipid ID=LMFA02010014, METLIN ID=74959 ] (1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid + 268.2021 1.1097779 48.64 (291.1947, 1343.09)(269.2094, 4672.7)(270.2106, 926.24)(271.214, 1171.51)(286.237, 1479.4)(287.2296, 578.12) FindByMolecularFeature C16 H28 O3 9 LMFA02010014 (3-Phenylpropionyl)glycine methyl ester (3-Phenylpropionyl)glycine methyl ester [ C12 H15 N O3, overall=69.62, db=69.62, METLIN ID=6387, HMP ID=HMDB01911 ] (3-Phenylpropionyl)glycine methyl ester + 221.1057 6.639889 69.62 (222.113, 4669.32)(223.1157, 852.23)(224.1173, 1301.94) FindByMolecularFeature C12 H15 N O3 9 HMDB01911 (S)-ATPA (S)-ATPA [ C10 H16 N2 O4, overall=75.45, db=75.45, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA + 228.1112 3.1354444 75.45 C13733 (229.1184, 9799.22)(230.1189, 1566.44) FindByMolecularFeature C10 H16 N2 O4 9 ?-PHENYL-gamma-Aminobutyric Acid +1.4653333 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=85.81, db=85.81, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +1.4653333 + 179.0951 1.4653333 85.81 (180.1024, 61735.56)(181.106, 7203.25) FindByMolecularFeature C10 H13 N O2 9 1,1,2-Triphenylpropane 1,1,2-Triphenylpropane [ C21 H20, overall=72.10, db=72.10, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ] 94871-36-0 1,1,2-Triphenylpropane + 294.1379 1.2658888 72.1 C14278 (295.1451, 8248.08)(296.1478, 2570.99) FindByMolecularFeature C21 H20 9 1054.2894@1.0408889 1054.2894@1.0408889 + 1054.2894 1.0408889 (1055.2959, 5845.77)(1056.2946, 6257.63)(1057.2943, 3890.06) FindByMolecularFeature 9 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one +1.1287777 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one [ C20 H30 O2, overall=84.90, db=84.90, CAS ID=7642-58-2, KEGG ID=C14588, METLIN ID=70183 ] 7642-58-2 17beta-Hydroxy-7alpha-methylandrost-4-en-3-one +1.1287777 + 302.2245 1.1287777 84.9 C14588 (303.232, 10313.6)(304.2359, 2338.03) FindByMolecularFeature C20 H30 O2 9 2,4,7-tridecatrienal 2,4,7-tridecatrienal [ C13 H20 O, overall=70.19, db=70.19, Lipid ID=LMFA06000076, METLIN ID=75353 ] 2,4,7-tridecatrienal + 192.1516 1.2383333 70.19 (407.287, 1246.53)(193.1587, 4896.95)(194.1607, 1116.8)(210.1833, 796.68) FindByMolecularFeature C13 H20 O 9 LMFA06000076 2,5-Xylidine 2,5-Xylidine [ C8 H11 N, overall=83.19, db=83.19, CAS ID=95-78-3, KEGG ID=C18993, METLIN ID=72749 ] 95-78-3 2,5-Xylidine + 121.0889 5.0237784 83.19 C18993 (122.0962, 23634.19)(123.0988, 2393.9)(124.0871, 795.28) FindByMolecularFeature C8 H11 N 9 241.2594@6.428889 241.2594@6.428889 + 241.2594 6.428889 (242.2668, 5288.09)(243.2675, 577.99)(483.5247, 969.11) FindByMolecularFeature 9 2-Amino-2-methyl-1-propanol +1.5301111 2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=83.28, db=83.28, CAS ID=124-68-5, METLIN ID=4136 ] 124-68-5 2-Amino-2-methyl-1-propanol +1.5301111 + 89.0842 1.5301111 83.28 (90.0915, 15861.43)(91.0948, 1314.7) FindByMolecularFeature C4 H11 N O 9 2-Ethyl-2-methyl-3-hydroxysuccinimide 2-Ethyl-2-methyl-3-hydroxysuccinimide [ C7 H11 N O3, overall=80.20, db=80.20, CAS ID=51822-59-4, METLIN ID=2596 ] 51822-59-4 2-Ethyl-2-methyl-3-hydroxysuccinimide + 157.0742 2.9263334 80.2 (158.0814, 11053.0)(159.0867, 1031.61) FindByMolecularFeature C7 H11 N O3 9 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ C14 H20 N2 O3, overall=98.27, db=98.27, CAS ID=40053-65-4, METLIN ID=1944 ] 40053-65-4 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- + 264.1475 6.254111 98.27 (265.1548, 65003.28)(266.1584, 10427.31)(267.1637, 1886.91) FindByMolecularFeature C14 H20 N2 O3 9 2-methyl-hexanoic acid 2-methyl-hexanoic acid [ C7 H14 O2, overall=55.64, db=55.64, METLIN ID=34553 ] 2-methyl-hexanoic acid + 152.084 1.2571111 55.64 (153.0912, 5956.1)(154.089, 571.16)(155.0796, 838.42) FindByMolecularFeature C7 H14 O2 9 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=75.06, db=75.06, METLIN ID=43065 ] 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid + 465.3451 1.325889 75.06 (466.3524, 8645.29)(467.3547, 2988.28) FindByMolecularFeature C27 H44 O5 9 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=97.78, db=97.78, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid + 423.2983 1.448111 97.78 (424.3056, 34123.12)(425.3086, 10303.56)(426.3113, 2087.16)(427.3046, 145.86) FindByMolecularFeature C24 H38 O5 9 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.44, db=99.44, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid + 372.2664 1.0053334 99.44 (395.2559, 7602.13)(396.2594, 2173.67)(373.2738, 100130.88)(374.2772, 25266.68)(375.2819, 3890.55)(390.2998, 9259.17) FindByMolecularFeature C24 H36 O3 9 3-Buten-1-amine +6.5351114 3-Buten-1-amine [ C4 H9 N, overall=87.81, db=87.81, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +6.5351114 + 71.0733 6.5351114 87.81 C12244 (72.0807, 19057.28)(73.0833, 1009.0) FindByMolecularFeature C4 H9 N 9 3-Hydroxyanthranilic acid 3-Hydroxyanthranilic acid [ C7 H7 N O3, overall=86.27, db=86.27, CAS ID=548-93-6, KEGG ID=C00632, METLIN ID=3275, HMP ID=HMDB01476 ] 548-93-6 3-Hydroxyanthranilic acid + 153.0428 3.1623333 86.27 C00632 (154.0501, 27238.6)(155.0536, 2595.9) FindByMolecularFeature C7 H7 N O3 9 HMDB01476 3-Methylbutanamine 3-Methylbutanamine [ C5 H13 N, overall=86.93, db=86.93, CAS ID=107-85-7, KEGG ID=C02640, METLIN ID=65805 ] 107-85-7 3-Methylbutanamine + 87.1046 5.0785556 86.93 C02640 (88.1119, 17369.68)(89.115, 1298.18) FindByMolecularFeature C5 H13 N 9 3-oxo-nonanoic acid 3-oxo-nonanoic acid [ C9 H16 O3, overall=97.30, db=97.30, METLIN ID=35844 ] 3-oxo-nonanoic acid + 189.1365 6.2392225 97.3 (190.1439, 48523.62)(191.1475, 4892.3)(192.1446, 1317.63) FindByMolecularFeature C9 H16 O3 9 4,7-dioxo-octanoic acid 4,7-dioxo-octanoic acid [ C8 H12 O4, overall=81.27, db=81.27, Lipid ID=LMFA01060156, METLIN ID=74790 ] 4,7-dioxo-octanoic acid + 172.0716 1.722 81.27 (173.0788, 36052.52)(174.0821, 3012.8)(175.0844, 886.43) FindByMolecularFeature C8 H12 O4 9 LMFA01060156 444.7431@5.702555 444.7431@5.702555 + 444.7431 5.702555 (445.7511, 6303.12)(446.7534, 1150.73) FindByMolecularFeature 9 4-Heptyloxyphenol +1.2421111 4-Heptyloxyphenol [ C13 H20 O2, overall=80.70, db=80.70, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +1.2421111 + 208.1468 1.2421111 80.7 C14236 (209.1543, 10417.52)(210.1589, 1666.84)(226.1807, 7287.0)(227.1932, 1702.27)(434.3262, 9641.74)(435.3287, 3409.04)(436.3349, 930.26)(417.3007, 754.54) FindByMolecularFeature C13 H20 O2 9 4-Nitrotoluene 4-Nitrotoluene [ C7 H7 N O2, overall=85.78, db=85.78, CAS ID=99-99-0, KEGG ID=C14394, METLIN ID=70025 ] 99-99-0 4-Nitrotoluene + 154.0742 8.353222 85.78 C14394 (155.0814, 42544.43)(156.0853, 3892.86) FindByMolecularFeature C7 H7 N O2 9 4-Vinylcyclohexene +1.3033333 4-Vinylcyclohexene [ C8 H12, overall=87.59, db=87.59, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ] 100-40-3 4-Vinylcyclohexene +1.3033333 + 108.0939 1.3033333 87.59 C19310 (109.1011, 10199.1)(110.1041, 858.62)(217.1911, 4003.11) FindByMolecularFeature C8 H12 9 526.6541@7.678556 526.6541@7.678556 + 526.6541 7.678556 (527.6613, 16774.12)(528.6642, 1947.53) FindByMolecularFeature 9 539.8248@6.458778 539.8248@6.458778 + 539.8248 6.458778 (540.832, 21485.75)(541.8345, 2151.51) FindByMolecularFeature 9 570.6803@7.960111 570.6803@7.960111 + 570.6803 7.960111 (571.6877, 11925.44)(572.6908, 1940.12) FindByMolecularFeature 9 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +7.284889 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=32.35, db=32.35, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +7.284889 + 164.0435 7.284889 32.35 (165.0508, 13756.5)(166.0525, 2916.34)(167.0493, 2295.64) FindByMolecularFeature C7 H10 O3 9 LMFA01050262 7-Methylxanthine 7-Methylxanthine [ C6 H6 N4 O2, overall=55.54, db=55.54, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine + 166.0497 1.7017777 55.54 C16353 (189.0419, 1032.1)(167.0569, 11247.47)(168.0656, 1259.45)(169.0638, 1230.65) FindByMolecularFeature C6 H6 N4 O2 9 HMDB01991 8,11,14-Nonadecatriynoic acid 8,11,14-Nonadecatriynoic acid [ C19 H26 O2, overall=79.16, db=79.16, Lipid ID=LMFA01030502, METLIN ID=74159 ] 8,11,14-Nonadecatriynoic acid + 286.1932 1.1145556 79.16 (287.2012, 11447.38)(288.2057, 2750.62) FindByMolecularFeature C19 H26 O2 9 LMFA01030502 9R,10S,18-trihydroxy-stearic acid 9R,10S,18-trihydroxy-stearic acid [ C18 H36 O5, overall=77.90, db=77.90, Lipid ID=LMFA02000006, METLIN ID=36013 ] 9R,10S,18-trihydroxy-stearic acid + 332.2564 1.3327777 77.9 (355.2477, 2046.73)(356.2534, 921.29)(357.2415, 1305.09)(333.2632, 7582.28)(334.2676, 1919.98) FindByMolecularFeature C18 H36 O5 9 LMFA02000006 all-trans-Dehydroretinal all-trans-Dehydroretinal [ C20 H26 O, overall=83.97, db=83.97, Lipid ID=LMPR01090006, KEGG ID=C05918, METLIN ID=41502 ] all-trans-Dehydroretinal + 304.1788 1.268 83.97 C05918 (305.1861, 6032.43)(306.1941, 1468.11)(307.1898, 344.47) FindByMolecularFeature C20 H26 O 9 LMPR01090006 Anhalonidine +4.718778 Anhalonidine [ C12 H17 N O3, overall=96.70, db=96.70, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +4.718778 + 223.1211 4.718778 96.7 C16704 (224.1279, 41059.72)(225.1315, 5865.08)(226.1416, 988.35) FindByMolecularFeature C12 H17 N O3 9 Aprobarbital Aprobarbital [ C10 H14 N2 O3, overall=70.74, db=70.74, CAS ID=77-02-1, KEGG ID=C07826, METLIN ID=66747 ] 77-02-1 Aprobarbital + 210.1011 1.8926667 70.74 C07826 (233.0892, 885.15)(211.1083, 12624.42)(212.116, 1815.79)(213.0997, 881.57) FindByMolecularFeature C10 H14 N2 O3 9 Arene oxide Arene oxide [ C6 H6 O, overall=58.66, db=58.66, KEGG ID=C01782, METLIN ID=65651 ] Arene oxide + 94.0419 1.260778 58.66 C01782 (95.0491, 12080.41)(96.0462, 1745.67) FindByMolecularFeature C6 H6 O 9 Arg Asp Lys Arg Asp Lys [ C16 H31 N7 O6, overall=59.85, db=59.85, METLIN ID=23343 ] Arg Asp Lys + 417.2363 1.1096667 59.85 (440.2148, 741.33)(418.2439, 7371.78)(419.2468, 1881.82) FindByMolecularFeature C16 H31 N7 O6 9 Artoindonesianin B Artoindonesianin B [ C26 H28 O8, overall=99.02, db=99.02, Lipid ID=LMPK12111537, METLIN ID=49959 ] Artoindonesianin B + 485.2052 4.670333 99.02 (486.2118, 19380.06)(487.2149, 5526.07)(488.2184, 1245.37) FindByMolecularFeature C26 H28 O8 9 LMPK12111537 Avermectin A1a monosaccharide +7.571001 Avermectin A1a monosaccharide [ C42 H62 O11, overall=85.28, db=85.28, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +7.571001 + 759.4543 7.571001 85.28 C11982 (760.4611, 9587.97)(761.4649, 3547.22)(762.4717, 624.55) FindByMolecularFeature C42 H62 O11 9 Azoprocarbazine Azoprocarbazine [ C12 H17 N3 O, overall=53.77, db=53.77, CAS ID=2235-59-8, METLIN ID=2106 ] 2235-59-8 Azoprocarbazine + 236.1626 1.4462223 53.77 (237.1697, 3332.17)(238.1739, 1776.08)(473.3357, 619.98) FindByMolecularFeature C12 H17 N3 O 9 C10 H10 N6 [ C10 H10 N6, overall=41.46, db=0.00, mfg=82.91 ] C10 H10 N6 + 214.0961 2.4963331 41.46 (237.0866, 1435.13)(215.1031, 9017.04)(216.1063, 1342.19) FindByMolecularFeature C10 H10 N6 9 C10 H22 N2 O [ C10 H22 N2 O, overall=49.01, db=0.00, mfg=98.02 ] C10 H22 N2 O + 186.1735 5.363444 49.01 (209.1627, 3416.7)(187.1808, 42809.37)(188.1838, 4217.61)(189.1861, 621.67) FindByMolecularFeature C10 H22 N2 O 9 C11 H12 N4 O [ C11 H12 N4 O, overall=34.41, db=0.00, mfg=68.82 ] C11 H12 N4 O + 216.1009 1.1501111 34.41 (217.1075, 3544.64)(218.1114, 788.55)(234.1354, 2106.5) FindByMolecularFeature C11 H12 N4 O 9 C11 H25 N3 O [ C11 H25 N3 O, overall=49.39, db=0.00, mfg=98.77 ] C11 H25 N3 O + 215.2001 8.464334 49.39 (238.1911, 1726.91)(216.2074, 187776.0)(217.2106, 23088.14)(218.2138, 1753.67) FindByMolecularFeature C11 H25 N3 O 9 C13 H16 [ C13 H16, overall=29.15, db=0.00, mfg=58.29 ] C13 H16 + 172.1263 1.1412224 29.15 (367.2424, 914.39)(173.133, 7245.87)(174.1389, 1761.34)(362.2906, 1128.23)(345.2588, 874.12) FindByMolecularFeature C13 H16 9 C16 H34 O9 [ C16 H34 O9, overall=49.84, db=0.00, mfg=99.69 ] C16 H34 O9 + 370.2205 3.632111 49.84 (371.2275, 8441.19)(372.2307, 1821.44)(388.2544, 197590.48)(389.2576, 36797.96)(390.2596, 7367.74) FindByMolecularFeature C16 H34 O9 9 C16 H6 N O14 S [ C16 H6 N O14 S, overall=32.67, db=0.00, mfg=65.35 ] C16 H6 N O14 S + 467.9521 7.286667 32.67 (468.9597, 9898.12)(469.9616, 1485.38) FindByMolecularFeature C16 H6 N O14 S 9 C17 H37 N +4.119111 [ C17 H37 N, overall=33.58, db=0.00, mfg=67.16 ] C17 H37 N +4.119111 + 255.2927 4.119111 33.58 (256.3003, 8191.47)(257.3031, 687.66) FindByMolecularFeature C17 H37 N 9 C20 H41 N8 O2 [ C20 H41 N8 O2, overall=37.24, db=0.00, mfg=74.47 ] C20 H41 N8 O2 + 425.3338 1.4564444 37.24 (426.3427, 3689.43)(427.3454, 1224.33) FindByMolecularFeature C20 H41 N8 O2 9 C20 H42 O5 [ C20 H42 O5, overall=48.93, db=0.00, mfg=97.85 ] C20 H42 O5 + 362.3031 1.2153333 48.93 (385.293, 692.36)(363.3108, 4876.11)(364.315, 1831.04)(380.3369, 24611.89)(381.3398, 5380.87)(382.3419, 1364.57) FindByMolecularFeature C20 H42 O5 9 C23 H21 N20 O5 S [ C23 H21 N20 O5 S, overall=46.03, db=0.00, mfg=92.06 ] C23 H21 N20 O5 S + 689.1719 1.0232222 46.03 (690.1811, 9648.53)(691.1808, 3407.3)(692.1779, 1148.86) FindByMolecularFeature C23 H21 N20 O5 S 9 C25 H27 N10 O [ C25 H27 N10 O, overall=37.63, db=0.00, mfg=75.26 ] C25 H27 N10 O + 483.2372 1.801 37.63 (506.23, 852.56)(484.2442, 3326.44)(485.2462, 1244.42) FindByMolecularFeature C25 H27 N10 O 9 C26 H39 N5 O2 S4 [ C26 H39 N5 O2 S4, overall=38.46, db=0.00, mfg=76.93 ] C26 H39 N5 O2 S4 + 581.1994 1.0381112 38.46 (582.2067, 4677.83)(583.2075, 2138.07)(584.2044, 1771.08) FindByMolecularFeature C26 H39 N5 O2 S4 9 C27 H37 N16 O2 S4 [ C27 H37 N16 O2 S4, overall=26.83, db=0.00, mfg=53.67 ] C27 H37 N16 O2 S4 + 745.2167 1.0245556 26.83 (746.2257, 3261.27)(747.2218, 1876.05)(748.2162, 1676.88) FindByMolecularFeature C27 H37 N16 O2 S4 9 C27 H43 N22 O [ C27 H43 N22 O, overall=36.85, db=0.00, mfg=73.69 ] C27 H43 N22 O + 691.3986 4.6045556 36.85 (692.4056, 3653.46)(693.4108, 1254.47) FindByMolecularFeature C27 H43 N22 O 9 C28 H24 N26 O5 S [ C28 H24 N26 O5 S, overall=42.58, db=0.00, mfg=85.17 ] C28 H24 N26 O5 S + 836.2127 1.0166668 42.58 (837.218, 16125.56)(838.2144, 9251.88)(839.2123, 4338.21)(854.2487, 6327.48)(855.2463, 3006.7)(856.2464, 1080.76) FindByMolecularFeature C28 H24 N26 O5 S 9 C33 H54 N10 O2 [ C33 H54 N10 O2, overall=36.72, db=0.00, mfg=73.43 ] C33 H54 N10 O2 + 622.4442 4.7362223 36.72 (623.4517, 2742.94)(624.4533, 1063.8) FindByMolecularFeature C33 H54 N10 O2 9 C35 H60 N19 [ C35 H60 N19, overall=33.85, db=0.00, mfg=67.70 ] C35 H60 N19 + 746.5276 5.1952224 33.85 (747.5356, 2644.19)(748.539, 1348.9) FindByMolecularFeature C35 H60 N19 9 C40 H38 N5 O2 [ C40 H38 N5 O2, overall=34.42, db=0.00, mfg=68.85 ] C40 H38 N5 O2 + 620.3028 1.027111 34.42 (621.3101, 3513.23)(622.3139, 1718.14) FindByMolecularFeature C40 H38 N5 O2 9 C42 H87 N4 S2 [ C42 H87 N4 S2, overall=28.25, db=0.00, mfg=56.49 ] C42 H87 N4 S2 + 711.6357 1.0302222 28.25 (712.643, 4163.06)(713.6472, 2837.92)(714.6252, 723.5) FindByMolecularFeature C42 H87 N4 S2 9 C43 H54 [ C43 H54, overall=31.86, db=0.00, mfg=63.72 ] C43 H54 + 570.4224 4.2374444 31.86 (571.4302, 2875.64)(572.4344, 1662.52) FindByMolecularFeature C43 H54 9 C48 H80 O10 [ C48 H80 O10, overall=49.94, db=0.00, mfg=99.89 ] C48 H80 O10 + 816.5754 1.6872221 49.94 (839.5644, 27210.77)(840.5679, 14121.93)(841.5706, 4739.13)(842.5764, 940.58)(817.5824, 148572.36)(818.5858, 79854.4)(819.5885, 23166.25)(820.5913, 5539.74)(821.5923, 718.67) FindByMolecularFeature C48 H80 O10 9 C8 H18 N2 O2 [ C8 H18 N2 O2, overall=48.91, db=0.00, mfg=97.82 ] C8 H18 N2 O2 + 174.1368 6.382 48.91 (197.1271, 2116.2)(198.1254, 889.44)(175.1441, 66055.77)(176.1463, 6395.74)(177.1439, 1091.13) FindByMolecularFeature C8 H18 N2 O2 9 C8 H2 Cl2 N S2 [ C8 H2 Cl2 N S2, overall=23.79, db=0.00, mfg=47.58 ] C8 H2 Cl2 N S2 + 245.9009 2.1216664 23.79 (268.8941, 869.0)(246.908, 2563.05)(263.9345, 2578.83) FindByMolecularFeature C8 H2 Cl2 N S2 9 C9 H22 N8 O2 S [ C9 H22 N8 O2 S, overall=45.77, db=0.00, mfg=91.54 ] C9 H22 N8 O2 S + 306.1583 2.1622224 45.77 (329.1455, 809.52)(307.1656, 16776.8)(308.1685, 3112.01)(309.1657, 1132.96) FindByMolecularFeature C9 H22 N8 O2 S 9 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=85.20, db=85.20, KEGG ID=C11456, METLIN ID=69046 ] cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol + 184.0747 2.383222 85.2 C11456 (185.0809, 20757.48)(186.085, 2454.48) FindByMolecularFeature C9 H12 O4 9 Coniine +9.128111 Coniine [ C8 H17 N, overall=87.02, db=87.02, CAS ID=458-88-8, KEGG ID=C06523, METLIN ID=3249 ] 458-88-8 Coniine +9.128111 + 144.1626 9.128111 87.02 C06523 (145.1699, 23887.54)(146.1725, 2629.29) FindByMolecularFeature C8 H17 N 9 Corrinoid Corrinoid [ C19 H22 N4, overall=68.41, db=68.41, CAS ID=262-76-0, KEGG ID=C06021, METLIN ID=7042, HMP ID=HMDB04269 ] 262-76-0 Corrinoid + 323.2099 1.0625556 68.41 C06021 (324.2172, 6564.01)(325.2208, 2155.24) FindByMolecularFeature C19 H22 N4 9 HMDB04269 DG(22:0/14:0/0:0) DG(22:0/14:0/0:0) [ C39 H76 O5, overall=70.94, db=70.94, METLIN ID=59069, HMP ID=HMDB07588 ] DG(22:0/14:0/0:0) + 641.595 1.0394444 70.94 (642.6022, 3595.32)(643.6056, 1456.51) FindByMolecularFeature C39 H76 O5 9 HMDB07588 Emtricitabine Emtricitabine [ C8 H10 F N3 O3 S, overall=74.98, db=74.98, CAS ID=143491-57-0, KEGG ID=C12599, METLIN ID=69459 ] 143491-57-0 Emtricitabine + 247.0433 6.2389994 74.98 C12599 (248.0506, 12868.06)(249.054, 1258.17) FindByMolecularFeature C8 H10 F N3 O3 S 9 GDP-D-glycero-alpha-D-manno-heptose GDP-D-glycero-alpha-D-manno-heptose [ C17 H27 N5 O17 P2, overall=60.38, db=60.38, KEGG ID=C19881, METLIN ID=73410 ] GDP-D-glycero-alpha-D-manno-heptose + 652.1184 1.0334444 60.38 C19881 (653.1259, 2393.1)(654.1266, 1530.64)(655.1216, 1631.84)(656.1181, 768.52) FindByMolecularFeature C17 H27 N5 O17 P2 9 Indicumenone +1.2546666 Indicumenone [ C15 H24 O3, overall=51.75, db=51.75, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone +1.2546666 + 252.1728 1.2546666 51.75 C17612 (253.1795, 2409.94)(270.2069, 1893.82)(505.3523, 2492.12)(506.3508, 1066.08) FindByMolecularFeature C15 H24 O3 9 L-4-Hydroxy-3-methoxy-a-methylphenylalanine L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=82.33, db=82.33, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine + 225.1009 6.0644445 82.33 (226.108, 11241.29)(227.1108, 1735.01)(228.1058, 770.21)(243.1345, 1192.4) FindByMolecularFeature C11 H15 N O4 9 Lanceotoxin A Lanceotoxin A [ C32 H44 O12, overall=58.21, db=58.21, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A + 620.2846 1.6964445 58.21 C08872 (621.2913, 16993.08)(622.295, 6899.45)(623.3046, 5260.64)(624.3102, 766.1) FindByMolecularFeature C32 H44 O12 9 Lentiginosine +1.603111 Lentiginosine [ C8 H15 N O2, overall=95.91, db=95.91, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.603111 + 157.1105 1.603111 95.91 C10155 (180.1013, 1688.21)(158.1178, 170024.25)(159.121, 17750.67)(160.1323, 3029.92)(315.2275, 16982.86)(316.2311, 3134.83) FindByMolecularFeature C8 H15 N O2 9 Leu Ala +6.465889 Leu Ala [ C9 H18 N2 O3, overall=47.76, db=47.76, CAS ID=, METLIN ID=44685 ] Leu Ala +6.465889 + 202.1321 6.465889 47.76 (225.1221, 3008.76)(226.1208, 877.3)(203.1392, 16021.28)(204.1378, 5332.96)(205.1367, 1016.37) FindByMolecularFeature C9 H18 N2 O3 9 lithocholic acid sulfate lithocholic acid sulfate [ C24 H40 O6 S, overall=55.73, db=55.73, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate + 473.2837 6.1007786 55.73 (474.2909, 13385.03)(475.2939, 2437.61) FindByMolecularFeature C24 H40 O6 S 9 HMDB00907 LMST05020015 Lys Gly Lys Gly [ C8 H17 N3 O3, overall=89.73, db=89.73, METLIN ID=23747 ] Lys Gly + 203.1272 5.7071114 89.73 (226.1127, 627.95)(204.1345, 16704.04)(205.1377, 1645.62)(206.1318, 730.11) FindByMolecularFeature C8 H17 N3 O3 9 MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, +1.4843333 MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, [ C27 H34 F6 O3, overall=67.91, db=67.91, Lipid ID=LMST03020080, METLIN ID=42020 ] MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, +1.4843333 + 542.2216 1.4843333 67.91 (543.228, 10119.42)(544.2303, 4091.22)(545.2378, 1575.21) FindByMolecularFeature C27 H34 F6 O3 9 LMST03020080 Musk ambrette Musk ambrette [ C12 H16 N2 O5, overall=98.02, db=98.02, CAS ID=83-66-9, KEGG ID=C19461, METLIN ID=73155 ] 83-66-9 Musk ambrette + 268.1063 1.8363334 98.02 C19461 (291.0956, 2079.04)(292.1036, 735.09)(269.1135, 23568.96)(270.1171, 3391.15)(271.1172, 851.27)(286.1399, 8452.12)(287.1426, 1743.36) FindByMolecularFeature C12 H16 N2 O5 9 Mycobactin S Mycobactin S [ C44 H69 N5 O10, overall=77.41, db=77.41, CAS ID=26769-11-9, KEGG ID=C12216, METLIN ID=69367 ] 26769-11-9 Mycobactin S + 827.5084 5.8028893 77.41 C12216 (828.5157, 3487.37)(829.5201, 1892.01)(830.5205, 697.94) FindByMolecularFeature C44 H69 N5 O10 9 Mycosporine Mycosporine [ C11 H19 N O6, overall=85.32, db=85.32, CAS ID=59719-29-8, KEGG ID=C10607, METLIN ID=68424 ] 59719-29-8 Mycosporine + 261.1217 7.9810004 85.32 C10607 (262.129, 17066.51)(263.1324, 2282.62) FindByMolecularFeature C11 H19 N O6 9 Narcissidine Narcissidine [ C18 H23 N O5, overall=74.00, db=74.00, KEGG ID=C12184, METLIN ID=69351 ] Narcissidine + 333.1579 1.3201112 74 C12184 (334.1646, 6026.73)(335.1684, 1695.4) FindByMolecularFeature C18 H23 N O5 9 Neosakuranin Neosakuranin [ C22 H24 O10, overall=45.55, db=45.55, Lipid ID=LMPK12120306, METLIN ID=52109 ] Neosakuranin + 448.1411 4.022333 45.55 (471.1311, 650.05)(449.1492, 1328.04)(466.1753, 3891.15)(467.1766, 698.06) FindByMolecularFeature C22 H24 O10 9 LMPK12120306 N-methylundec-10-enamide +1.1404444 N-methylundec-10-enamide [ C12 H23 N O, overall=51.63, db=51.63, METLIN ID=65467 ] N-methylundec-10-enamide +1.1404444 + 197.1783 1.1404444 51.63 (198.1854, 11807.31)(199.1919, 3366.02) FindByMolecularFeature C12 H23 N O 9 N-stearoyl tyrosine +4.9166665 N-stearoyl tyrosine [ C27 H45 N O4, overall=70.32, db=70.32, Lipid ID=LMFA08020100, METLIN ID=75482 ] N-stearoyl tyrosine +4.9166665 + 447.3344 4.9166665 70.32 (448.3417, 6281.99)(449.3437, 2357.04) FindByMolecularFeature C27 H45 N O4 9 LMFA08020100 ortho-Aminoazotoluene ortho-Aminoazotoluene [ C14 H15 N3, overall=80.90, db=80.90, CAS ID=97-56-3, KEGG ID=C19188, METLIN ID=72917 ] 97-56-3 ortho-Aminoazotoluene + 247.1075 3.0575554 80.9 C19188 (248.1148, 6064.77)(249.117, 1044.23) FindByMolecularFeature C14 H15 N3 9 PE(18:3(9Z,12Z,15Z)/14:0) PE(18:3(9Z,12Z,15Z)/14:0) [ C37 H68 N O8 P, overall=46.55, db=46.55, Lipid ID=LMGP02010712, METLIN ID=76947 ] PE(18:3(9Z,12Z,15Z)/14:0) + 702.5002 5.002333 46.55 (703.5065, 3411.01)(704.5107, 1518.06) FindByMolecularFeature C37 H68 N O8 P 9 LMGP02010712 Pikromycin Pikromycin [ C28 H47 N O8, overall=53.34, db=53.34, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ] Pikromycin + 525.3255 6.5443325 53.34 C11999 (526.3329, 97628.41)(527.336, 18348.01)(528.3394, 1165.97) FindByMolecularFeature C28 H47 N O8 9 LMPK04000038 Pirbuterol Pirbuterol [ C12 H20 N2 O3, overall=99.78, db=99.78, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ] 38677-81-5 Pirbuterol + 240.1475 8.450443 99.78 C07807 (241.1547, 88751.94)(242.1581, 12460.66)(243.1608, 1484.79) FindByMolecularFeature C12 H20 N2 O3 9 Pro Ser Gly +6.4748883 Pro Ser Gly [ C10 H17 N3 O5, overall=90.95, db=90.95, METLIN ID=17780 ] Pro Ser Gly +6.4748883 + 259.1173 6.4748883 90.95 (260.1243, 20380.22)(261.1275, 3727.08)(262.1295, 746.79) FindByMolecularFeature C10 H17 N3 O5 9 Procaterol Procaterol [ C16 H22 N2 O3, overall=81.66, db=81.66, CAS ID=59828-07-8, METLIN ID=44346 ] 59828-07-8 Procaterol + 290.1638 1.5135555 81.66 (313.1535, 764.57)(291.1707, 7591.14)(292.174, 1700.22) FindByMolecularFeature C16 H22 N2 O3 9 PS(P-16:0/17:2(9Z,12Z)) PS(P-16:0/17:2(9Z,12Z)) [ C39 H72 N O9 P, overall=37.63, db=37.63, Lipid ID=LMGP03030011, METLIN ID=78751 ] PS(P-16:0/17:2(9Z,12Z)) + 746.5264 5.203889 37.63 (747.5337, 2226.2)(748.5376, 1155.76) FindByMolecularFeature C39 H72 N O9 P 9 LMGP03030011 Sophoranone Sophoranone [ C30 H36 O4, overall=61.85, db=61.85, Lipid ID=LMPK12140034, KEGG ID=C08719, METLIN ID=52524 ] Sophoranone + 477.2923 3.1966667 61.85 C08719 (478.2982, 5341.51)(479.3006, 1919.11) FindByMolecularFeature C30 H36 O4 9 LMPK12140034 Styrene Styrene [ C8 H8, overall=80.38, db=80.38, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ] 100-42-5 Styrene + 104.0624 4.5720005 80.38 C07083 (105.0697, 27953.15)(106.0759, 2217.99)(122.0961, 24351.41)(123.0969, 2031.84) FindByMolecularFeature C8 H8 9 Tenovin-6 Tenovin-6 [ C25 H34 N4 O2 S, overall=87.29, db=87.29, CAS ID=1011557-82-6, METLIN ID=45456 ] 1011557-82-6 Tenovin-6 + 454.2411 3.3360002 87.29 (455.2482, 3329.25)(456.2514, 769.75)(472.275, 34570.05)(473.2788, 8418.93)(474.2805, 2014.17) FindByMolecularFeature C25 H34 N4 O2 S 9 Tricaine +6.3742223 Tricaine [ C9 H11 N O2, overall=86.86, db=86.86, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine +6.3742223 + 165.0791 6.3742223 86.86 C18090 (166.0864, 31660.08)(167.0895, 3727.22) FindByMolecularFeature C9 H11 N O2 9 Ursodeoxycholic acid 3-sulfate +1.1235557 Ursodeoxycholic acid 3-sulfate [ C24 H40 O7 S, overall=90.25, db=90.25, Lipid ID=LMST05020033, METLIN ID=57983 ] Ursodeoxycholic acid 3-sulfate +1.1235557 + 489.276 1.1235557 90.25 (490.2828, 8796.52)(491.2869, 2160.17)(492.2884, 1023.2) FindByMolecularFeature C24 H40 O7 S 9 LMST05020033 Val Leu Val Leu [ C11 H22 N2 O3, overall=97.35, db=97.35, METLIN ID=23950 ] Val Leu + 230.1631 6.057444 97.35 (253.1513, 6184.9)(254.1557, 1576.77)(231.1705, 40420.0)(232.1732, 4882.25)(233.1701, 1036.28) FindByMolecularFeature C11 H22 N2 O3 9 Val Lys +9.32589 Val Lys [ C11 H23 N3 O3, overall=86.79, db=86.79, METLIN ID=23854 ] Val Lys +9.32589 + 245.174 9.32589 86.79 (246.1812, 37062.1)(247.1846, 5088.9) FindByMolecularFeature C11 H23 N3 O3 9 (+)-3-hydroxy pelargonic acid +4.8395 (+)-3-hydroxy pelargonic acid [ C9 H18 O3, overall=84.19, db=84.19, Lipid ID=LMFA01050025, METLIN ID=35407 ] (+)-3-hydroxy pelargonic acid +4.8395 + 191.1521 4.8395 84.19 (192.1592, 6787.15)(193.1625, 922.12) FindByMolecularFeature C9 H18 O3 8 LMFA01050025 (+)-trans-allethrin (+)-trans-allethrin [ C19 H26 O3, overall=89.89, db=89.89, METLIN ID=53289 ] (+)-trans-allethrin + 324.1692 6.65425 89.89 (325.1761, 22136.53)(326.1797, 4877.39)(327.1886, 1153.92) FindByMolecularFeature C19 H26 O3 8 (2R)-2-Hydroxy-2-methylbutanenitrile +6.33775 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=47.61, db=47.61, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +6.33775 + 99.0684 6.33775 47.61 C18796 (100.0756, 7118.69)(101.071, 1239.61)(117.1022, 9053.97)(199.1441, 569.56) FindByMolecularFeature C5 H9 N O 8 (2S,5S)-trans-Carboxymethylproline (2S,5S)-trans-Carboxymethylproline [ C7 H11 N O4, overall=70.21, db=70.21, KEGG ID=C17366, METLIN ID=71640 ] (2S,5S)-trans-Carboxymethylproline + 173.0691 6.1266246 70.21 C17366 (196.0585, 3362.45)(174.0764, 4264.79)(175.0816, 603.57) FindByMolecularFeature C7 H11 N O4 8 (E)-2-Butenyl-4-methyl-threonine (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=74.22, db=74.22, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine + 187.1213 1.1708751 74.22 C12029 (188.1288, 11497.37)(189.1303, 1816.79)(205.1518, 668.1) FindByMolecularFeature C9 H17 N O3 8 (S)-Piperazine-2-carboxylic acid (S)-Piperazine-2-carboxylic acid [ C5 H10 N2 O2, overall=82.19, db=82.19, KEGG ID=C19783, METLIN ID=73357 ] (S)-Piperazine-2-carboxylic acid + 130.074 7.03475 82.19 C19783 (131.0813, 9023.91)(132.0839, 934.83) FindByMolecularFeature C5 H10 N2 O2 8 1,2-O-Diacetylzephyranthine +6.27975 1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=98.63, db=98.63, KEGG ID=C12171, METLIN ID=69341 ] 1,2-O-Diacetylzephyranthine +6.27975 + 390.1791 6.27975 98.63 C12171 (391.1864, 13929.83)(392.1898, 3242.97)(393.1928, 801.34) FindByMolecularFeature C20 H23 N O6 8 10,12-Tetradecadiene-4,6-diynoic acid, (E,E)- 10,12-Tetradecadiene-4,6-diynoic acid, (E,E)- [ C14 H16 O2, overall=76.07, db=76.07, Lipid ID=LMFA01030583, METLIN ID=74240 ] 10,12-Tetradecadiene-4,6-diynoic acid, (E,E)- + 238.0959 1.7032502 76.07 (239.1033, 5465.89)(240.1159, 932.14) FindByMolecularFeature C14 H16 O2 8 LMFA01030583 1057.263@1.0095 1057.263@1.0095 + 1057.263 1.0095 (1058.2716, 3351.33)(1059.266, 2585.6)(1060.2609, 2129.1)(1061.2544, 1255.5)(1062.2566, 592.84) FindByMolecularFeature 8 1130.3062@1.052 1130.3062@1.052 + 1130.3062 1.052 (1131.2961, 1173.01)(1132.2864, 1721.2)(1133.2833, 1557.65)(1134.2805, 1083.21) FindByMolecularFeature 8 12-HETE-GABA 12-HETE-GABA [ C24 H39 N O4, overall=62.65, db=62.65, Lipid ID=LMFA08020147, METLIN ID=75528 ] 12-HETE-GABA + 405.2876 1.182375 62.65 (406.2949, 8045.1)(407.2958, 3033.17) FindByMolecularFeature C24 H39 N O4 8 LMFA08020147 12S-acetoxy-punaglandin 5 12S-acetoxy-punaglandin 5 [ C27 H37 Cl O9, overall=49.99, db=49.99, Lipid ID=LMFA03120042, METLIN ID=36425 ] 12S-acetoxy-punaglandin 5 + 562.1924 1.0855 49.99 (563.2009, 4229.41)(564.2017, 2073.76) FindByMolecularFeature C27 H37 Cl O9 8 LMFA03120042 1367.375@1.0212499 1367.375@1.0212499 + 1367.375 1.0212499 (1368.3805, 1753.78)(1369.3809, 2132.09)(1370.3798, 2385.52)(1371.3794, 1739.42)(1372.3761, 1197.79)(1373.379, 685.47) FindByMolecularFeature 8 1-Methylhypoxanthine 1-Methylhypoxanthine [ C6 H6 N4 O, overall=54.49, db=54.49, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine + 150.0544 1.701375 54.49 (151.0618, 5656.96)(152.0708, 820.8)(153.0666, 1782.53) FindByMolecularFeature C6 H6 N4 O 8 2,3,5-Trimethacarb +6.6637497 2,3,5-Trimethacarb [ C11 H15 N O2, overall=78.10, db=78.10, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb +6.6637497 + 193.1106 6.6637497 78.1 C18957 (194.1179, 15304.18)(195.122, 2700.21) FindByMolecularFeature C11 H15 N O2 8 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=69.03, db=69.03, METLIN ID=42896 ] 2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid + 404.2566 1.3215 69.03 (427.2468, 628.72)(405.263, 4552.76)(406.2714, 1390.19)(422.2896, 3473.09)(423.2826, 530.3)(424.2912, 1113.28) FindByMolecularFeature C24 H36 O5 8 24-hydroxy-10Z-tetracosenoic acid +4.199875 24-hydroxy-10Z-tetracosenoic acid [ C24 H46 O3, overall=75.03, db=75.03, Lipid ID=LMFA01050215, METLIN ID=74592 ] 24-hydroxy-10Z-tetracosenoic acid +4.199875 + 399.3712 4.199875 75.03 (400.378, 5074.6)(401.3821, 1578.77)(402.3851, 1012.42) FindByMolecularFeature C24 H46 O3 8 LMFA01050215 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +2.394625 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=61.59, db=61.59, Lipid ID=LMST01010213, METLIN ID=57654 ] 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +2.394625 + 455.3612 2.394625 61.59 (456.3684, 5028.4)(457.3703, 1243.57)(458.366, 916.41) FindByMolecularFeature C26 H46 O5 8 LMST01010213 2E,4E,8Z,10E-dodecatetraenoic acid 2E,4E,8Z,10E-dodecatetraenoic acid [ C12 H16 O2, overall=73.77, db=73.77, METLIN ID=34905 ] 2E,4E,8Z,10E-dodecatetraenoic acid + 214.0959 2.68975 73.77 (215.1034, 4985.01)(216.106, 929.78)(217.1106, 581.91) FindByMolecularFeature C12 H16 O2 8 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +6.9265003 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- [ C14 H20 N2 O3, overall=72.83, db=72.83, CAS ID=40053-65-4, METLIN ID=1944 ] 40053-65-4 2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]- +6.9265003 + 264.1476 6.9265003 72.83 (265.1549, 8194.4)(266.1543, 1681.14) FindByMolecularFeature C14 H20 N2 O3 8 2-Hydroxypyridine 2-Hydroxypyridine [ C5 H5 N O, overall=82.96, db=82.96, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ] 142-08-5 2-Hydroxypyridine + 95.0372 1.4882499 82.96 C02502 (96.0445, 39170.27)(97.0449, 2331.63) FindByMolecularFeature C5 H5 N O 8 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=69.32, db=69.32, KEGG ID=C14915, METLIN ID=70417 ] 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol + 338.2601 1.336375 69.32 C14915 (339.268, 4799.0)(340.2724, 1800.44)(341.2711, 905.98) FindByMolecularFeature C24 H34 O 8 3,4,5-Trimethoxybenzoic acid 3,4,5-Trimethoxybenzoic acid [ C10 H12 O5, overall=76.21, db=76.21, CAS ID=118-41-2, METLIN ID=2258 ] 118-41-2 3,4,5-Trimethoxybenzoic acid + 229.0953 2.459125 76.21 (230.1026, 8848.71)(231.1069, 1510.14) FindByMolecularFeature C10 H12 O5 8 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.6846249 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=97.60, db=97.60, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.6846249 + 372.2663 1.6846249 97.6 (373.2738, 18411.96)(374.2767, 4476.9)(375.2806, 1050.54) FindByMolecularFeature C24 H36 O3 8 398.7411@5.4255 398.7411@5.4255 + 398.7411 5.4255 (399.7483, 18825.44)(400.7519, 1338.5) FindByMolecularFeature 8 437.7749@6.08725 437.7749@6.08725 + 437.7749 6.08725 (438.7821, 94909.13)(439.7848, 7428.02) FindByMolecularFeature 8 473.3689@1.14675 473.3689@1.14675 + 473.3689 1.14675 (474.3762, 1674.17)(475.3814, 1504.44)(476.3762, 1076.77) FindByMolecularFeature 8 4-Dimethylamino-L-phenylalanine +6.6573753 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=78.00, db=78.00, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +6.6573753 + 208.1215 6.6573753 78 C18619 (209.1289, 14061.24)(210.1319, 2603.16)(211.1181, 912.92)(226.1547, 1685.17) FindByMolecularFeature C11 H16 N2 O2 8 4-Dimethylamino-L-phenylalanine +7.8358746 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=74.18, db=74.18, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +7.8358746 + 208.1217 7.8358746 74.18 C18619 (209.1285, 10673.92)(210.1325, 2150.79) FindByMolecularFeature C11 H16 N2 O2 8 4-keto palmitic acid 4-keto palmitic acid [ C16 H30 O3, overall=47.32, db=47.32, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid + 270.2198 1.145625 47.32 (293.2097, 2534.41)(271.2259, 5526.77)(272.2242, 2099.8)(288.2536, 34434.67)(558.4709, 2942.55)(559.4747, 1610.42) FindByMolecularFeature C16 H30 O3 8 LMFA01060052 525.8273@6.54525 525.8273@6.54525 + 525.8273 6.54525 (526.8344, 51303.2)(527.8375, 5284.73) FindByMolecularFeature 8 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.688125 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=98.55, db=98.55, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.688125 + 354.2557 1.688125 98.55 (355.263, 18842.51)(356.2669, 5223.95)(357.2697, 1073.23) FindByMolecularFeature C24 H34 O2 8 LMST04010327 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid [ C7 H10 O3, overall=33.26, db=33.26, Lipid ID=LMFA01050262, METLIN ID=74626 ] 5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid + 164.0436 7.2279997 33.26 (165.051, 5347.94)(166.0533, 1053.47)(167.049, 1252.57) FindByMolecularFeature C7 H10 O3 8 LMFA01050262 6-Oxocineole 6-Oxocineole [ C10 H16 O2, overall=44.00, db=44.00, KEGG ID=C00848, METLIN ID=41067 ] 6-Oxocineole + 168.1142 1.14525 44 C00848 (191.1069, 1241.24)(169.1223, 2621.98)(186.1486, 913.96)(354.2648, 1326.88)(337.2348, 5132.74)(338.2398, 1842.45) FindByMolecularFeature C10 H16 O2 8 708.0652@2.284 708.0652@2.284 + 708.0652 2.284 (709.0724, 5326.16)(710.0705, 797.88)(711.0696, 8904.15)(712.068, 1188.8)(713.0667, 10494.72)(714.0661, 1208.59) FindByMolecularFeature 8 740.1875@1.0185001 740.1875@1.0185001 + 740.1875 1.0185001 (741.1946, 2684.71)(742.197, 2207.22)(743.1954, 1520.03)(758.2219, 54727.13)(759.2225, 37903.3)(760.2071, 104580.84)(761.2058, 74666.23)(762.202, 60571.02) FindByMolecularFeature 8 8Z-heptadecenoic acid 8Z-heptadecenoic acid [ C17 H32 O2, overall=58.79, db=58.79, METLIN ID=34952 ] 8Z-heptadecenoic acid + 268.2417 1.0825 58.79 (291.2316, 4671.51)(292.2353, 1265.13)(269.2475, 1975.21)(270.2488, 897.66)(286.2724, 959.57) FindByMolecularFeature C17 H32 O2 8 9-OxoOTrE 9-OxoOTrE [ C18 H28 O3, overall=46.52, db=46.52, CAS ID=125559-74-2, METLIN ID=45173 ] 125559-74-2 9-OxoOTrE + 292.2035 1.1088749 46.52 (293.211, 4719.04)(294.2104, 1943.51)(310.237, 1359.63) FindByMolecularFeature C18 H28 O3 8 Acebutolol Acebutolol [ C18 H28 N2 O4, overall=76.54, db=76.54, CAS ID=37517-30-9, KEGG ID=C06803, METLIN ID=405 ] 37517-30-9 Acebutolol + 336.2053 1.4185 76.54 C06803 (337.2126, 8414.75)(338.2159, 1837.11)(339.2124, 985.93) FindByMolecularFeature C18 H28 N2 O4 8 Amino acid(Arg-) Amino acid(Arg-) [ C6 H14 N4 O2, overall=80.29, db=80.29, KEGG ID=C02385, METLIN ID=63425 ] Amino acid(Arg-) + 174.1119 8.65275 80.29 C02385 (175.1192, 16136.35)(176.1233, 1668.27) FindByMolecularFeature C6 H14 N4 O2 8 Anopterine Anopterine [ C31 H43 N O7, overall=67.22, db=67.22, CAS ID=38826-62-9, KEGG ID=C08658, METLIN ID=67093 ] 38826-62-9 Anopterine + 563.2885 1.059 67.22 C08658 (564.2956, 3836.75)(565.2979, 1097.36) FindByMolecularFeature C31 H43 N O7 8 Argininic acid Argininic acid [ C6 H13 N3 O3, overall=68.48, db=68.48, CAS ID=157-07-3, METLIN ID=58144, HMP ID=HMDB03148 ] 157-07-3 Argininic acid + 175.0958 7.5978756 68.48 (198.0855, 1439.51)(176.101, 24146.67)(177.1032, 2426.95) FindByMolecularFeature C6 H13 N3 O3 8 HMDB03148 Atorvastatin Atorvastatin [ C33 H35 F N2 O5, overall=81.09, db=81.09, CAS ID=134523-00-5, KEGG ID=C06834, METLIN ID=1136, HMP ID=HMDB05006 ] 134523-00-5 Atorvastatin + 558.2518 1.689625 81.09 C06834 (559.2596, 3635.23)(560.2623, 1441.14)(561.2637, 677.23) FindByMolecularFeature C33 H35 F N2 O5 8 HMDB05006 Bestatin +6.386 Bestatin [ C16 H24 N2 O4, overall=84.01, db=84.01, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +6.386 + 308.1735 6.386 84.01 C00732 (309.1809, 23552.15)(310.1843, 3746.41)(311.1917, 1778.95) FindByMolecularFeature C16 H24 N2 O4 8 Butopyronoxyl +1.6455001 Butopyronoxyl [ C12 H18 O4, overall=71.29, db=71.29, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +1.6455001 + 226.1211 1.6455001 71.29 C19142 (227.1283, 12648.0)(228.1315, 2803.8)(244.1534, 640.97)(453.2491, 742.51) FindByMolecularFeature C12 H18 O4 8 C10 H12 N7 O [ C10 H12 N7 O, overall=37.47, db=0.00, mfg=74.95 ] C10 H12 N7 O + 246.1094 1.5716251 37.47 (247.1162, 5328.37)(248.1236, 824.42) FindByMolecularFeature C10 H12 N7 O 8 C11 H18 [ C11 H18, overall=42.38, db=0.00, mfg=84.76 ] C11 H18 + 150.1406 1.1420001 42.38 (173.1328, 9731.26)(174.1375, 1985.62)(151.1479, 5939.27)(152.1515, 901.1) FindByMolecularFeature C11 H18 8 C11 H26 N3 O2 [ C11 H26 N3 O2, overall=35.85, db=0.00, mfg=71.71 ] C11 H26 N3 O2 + 232.2037 1.1500001 35.85 (255.1967, 1317.35)(233.2109, 7548.72)(234.2148, 1019.97)(235.2072, 729.07)(250.2373, 3977.69)(251.2409, 1070.24) FindByMolecularFeature C11 H26 N3 O2 8 C13 H27 N3 O2 [ C13 H27 N3 O2, overall=43.08, db=0.00, mfg=86.15 ] C13 H27 N3 O2 + 257.2102 6.4815 43.08 (258.2175, 12797.16)(259.2211, 2126.24) FindByMolecularFeature C13 H27 N3 O2 8 C14 H25 N3 O3 [ C14 H25 N3 O3, overall=42.35, db=0.00, mfg=84.69 ] C14 H25 N3 O3 + 283.1894 5.4037504 42.35 (306.1764, 693.37)(284.1967, 5650.63)(285.1986, 892.42) FindByMolecularFeature C14 H25 N3 O3 8 C15 H41 N8 O S [ C15 H41 N8 O S, overall=34.36, db=0.00, mfg=68.73 ] C15 H41 N8 O S + 381.3089 1.28325 34.36 (382.3208, 4228.89)(383.3239, 974.14)(384.3055, 805.56) FindByMolecularFeature C15 H41 N8 O S 8 C17 H29 N5 O [ C17 H29 N5 O, overall=23.81, db=0.00, mfg=47.61 ] C17 H29 N5 O + 319.2348 1.122375 23.81 (342.2271, 866.16)(320.2421, 3979.72)(321.2434, 2170.76)(322.2399, 1547.65)(337.271, 1515.56) FindByMolecularFeature C17 H29 N5 O 8 C17 H31 Cl3 N6 O16 S +2.326625 [ C17 H31 Cl3 N6 O16 S, overall=35.42, db=0.00, mfg=70.83 ] C17 H31 Cl3 N6 O16 S +2.326625 + 712.0595 2.326625 35.42 (713.0668, 9996.3)(714.0657, 1207.21)(715.0635, 8081.54)(716.0614, 959.64)(717.0603, 5204.33)(718.0601, 451.17)(719.0575, 2291.61) FindByMolecularFeature C17 H31 Cl3 N6 O16 S 8 C19 H35 N15 O [ C19 H35 N15 O, overall=41.48, db=0.00, mfg=82.97 ] C19 H35 N15 O + 489.3149 3.5108747 41.48 (490.3223, 6667.89)(491.3256, 1668.08) FindByMolecularFeature C19 H35 N15 O 8 C19 H47 N16 O8 +6.882125 [ C19 H47 N16 O8, overall=48.02, db=0.00, mfg=96.04 ] C19 H47 N16 O8 +6.882125 + 627.3753 6.882125 48.02 (628.3828, 38409.19)(629.3857, 11191.14)(630.3881, 1067.82) FindByMolecularFeature C19 H47 N16 O8 8 C23 H12 N4 O24 S [ C23 H12 N4 O24 S, overall=31.70, db=0.00, mfg=63.39 ] C23 H12 N4 O24 S + 759.9558 7.5685 31.7 (760.9635, 7678.38)(761.9678, 1499.45) FindByMolecularFeature C23 H12 N4 O24 S 8 C23 H2 N O17 S2 [ C23 H2 N O17 S2, overall=29.95, db=0.00, mfg=59.89 ] C23 H2 N O17 S2 + 627.8773 6.883375 29.95 (628.8844, 25419.04)(629.8863, 3904.49) FindByMolecularFeature C23 H2 N O17 S2 8 C23 H53 N4 O13 [ C23 H53 N4 O13, overall=48.71, db=0.00, mfg=97.43 ] C23 H53 N4 O13 + 593.3619 5.203375 48.71 (594.3691, 28106.33)(595.3725, 7682.37)(596.3745, 2206.19) FindByMolecularFeature C23 H53 N4 O13 8 C24 H45 N O [ C24 H45 N O, overall=34.83, db=0.00, mfg=69.65 ] C24 H45 N O + 363.3494 1.0752499 34.83 (386.3336, 934.96)(364.3577, 3030.26)(365.3589, 1071.23) FindByMolecularFeature C24 H45 N O 8 C24 H8 N3 O25 [ C24 H8 N3 O25, overall=28.49, db=0.00, mfg=56.97 ] C24 H8 N3 O25 + 737.9429 7.457375 28.49 (738.95, 12179.36)(739.9515, 1749.34) FindByMolecularFeature C24 H8 N3 O25 8 C26 H53 N8 O10 [ C26 H53 N8 O10, overall=49.54, db=0.00, mfg=99.09 ] C26 H53 N8 O10 + 637.3883 5.36925 49.54 (638.3953, 42866.44)(639.3989, 12998.11)(640.4006, 3057.44)(641.4041, 446.01) FindByMolecularFeature C26 H53 N8 O10 8 C28 H49 Cl N5 O [ C28 H49 Cl N5 O, overall=35.05, db=0.00, mfg=70.10 ] C28 H49 Cl N5 O + 506.3596 1.32475 35.05 (529.3511, 1052.51)(507.3668, 3568.25)(508.3689, 1445.86)(509.3809, 1216.26) FindByMolecularFeature C28 H49 Cl N5 O 8 C28 H57 N8 O11 [ C28 H57 N8 O11, overall=49.81, db=0.00, mfg=99.62 ] C28 H57 N8 O11 + 681.4146 5.5248756 49.81 (682.4217, 54478.64)(683.4247, 18203.32)(684.4277, 4599.6)(685.431, 921.91) FindByMolecularFeature C28 H57 N8 O11 8 C29 H57 N8 O11 [ C29 H57 N8 O11, overall=47.20, db=0.00, mfg=94.40 ] C29 H57 N8 O11 + 693.415 7.29375 47.2 (694.4223, 38672.27)(695.4251, 12068.89)(696.429, 1418.99) FindByMolecularFeature C29 H57 N8 O11 8 C3 H2 Cl2 N4 O S2 +2.378 [ C3 H2 Cl2 N4 O S2, overall=23.03, db=0.00, mfg=46.06 ] C3 H2 Cl2 N4 O S2 +2.378 + 243.9039 2.378 23.03 (244.9112, 1781.66)(261.9379, 2402.03) FindByMolecularFeature C3 H2 Cl2 N4 O S2 8 C30 H46 N4 O7 [ C30 H46 N4 O7, overall=48.69, db=0.00, mfg=97.39 ] C30 H46 N4 O7 + 574.3365 1.6972501 48.69 (575.3439, 12395.68)(576.347, 4526.26)(577.349, 1289.57) FindByMolecularFeature C30 H46 N4 O7 8 C30 H61 N8 O12 [ C30 H61 N8 O12, overall=49.61, db=0.00, mfg=99.23 ] C30 H61 N8 O12 + 725.4405 5.659875 49.61 (726.4477, 44296.87)(727.4512, 16336.75)(728.4542, 4436.27)(729.4566, 758.54) FindByMolecularFeature C30 H61 N8 O12 8 C30 H63 N O16 [ C30 H63 N O16, overall=47.95, db=0.00, mfg=95.89 ] C30 H63 N O16 + 693.4149 7.2588754 47.95 (694.4222, 19137.46)(695.4257, 5556.41)(696.4288, 1205.99) FindByMolecularFeature C30 H63 N O16 8 C32 H44 N4 O4 [ C32 H44 N4 O4, overall=48.97, db=0.00, mfg=97.94 ] C32 H44 N4 O4 + 548.3357 4.3704996 48.97 (549.3429, 9874.99)(550.3462, 3588.58)(551.3506, 885.54) FindByMolecularFeature C32 H44 N4 O4 8 C37 H41 N3 O2 [ C37 H41 N3 O2, overall=47.04, db=0.00, mfg=94.08 ] C37 H41 N3 O2 + 559.3203 3.5161247 47.04 (560.3267, 5389.73)(561.3311, 2046.47)(562.3356, 580.03) FindByMolecularFeature C37 H41 N3 O2 8 C44 H41 N17 O3 S4 [ C44 H41 N17 O3 S4, overall=28.33, db=0.00, mfg=56.66 ] C44 H41 N17 O3 S4 + 983.251 1.0125 28.33 (984.2547, 8722.35)(985.2506, 6355.81)(986.2461, 4162.63)(1001.2864, 12670.35)(1002.2843, 7797.29)(1003.2818, 4293.56)(1004.2729, 1952.42) FindByMolecularFeature C44 H41 N17 O3 S4 8 C48 H32 N20 O2 S2 [ C48 H32 N20 O2 S2, overall=29.37, db=0.00, mfg=58.73 ] C48 H32 N20 O2 S2 + 984.2411 1.0108751 29.37 (985.2542, 4523.58)(986.2485, 3334.73)(987.2472, 1640.67)(1002.2854, 5087.66)(1003.2833, 2909.15)(1004.2798, 1344.08) FindByMolecularFeature C48 H32 N20 O2 S2 8 C48 H78 O9 [ C48 H78 O9, overall=49.66, db=0.00, mfg=99.32 ] C48 H78 O9 + 798.5647 1.6871248 49.66 (799.5713, 24462.12)(800.575, 12721.6)(801.5779, 4101.43)(802.5823, 727.67) FindByMolecularFeature C48 H78 O9 8 C52 H38 Cl N3 O4 [ C52 H38 Cl N3 O4, overall=35.21, db=0.00, mfg=70.43 ] C52 H38 Cl N3 O4 + 803.2555 1.0188751 35.21 (804.2627, 2759.75)(805.264, 2143.51)(806.2617, 1831.06) FindByMolecularFeature C52 H38 Cl N3 O4 8 C9 H14 [ C9 H14, overall=36.21, db=0.00, mfg=72.42 ] C9 H14 + 122.1092 1.135 36.21 (123.1166, 5694.3)(124.1183, 893.8)(245.2276, 1017.29) FindByMolecularFeature C9 H14 8 C9 H20 N2 O +5.5988746 [ C9 H20 N2 O, overall=49.46, db=0.00, mfg=98.92 ] C9 H20 N2 O +5.5988746 + 172.1576 5.5988746 49.46 (195.1465, 8040.93)(196.1434, 1424.79)(173.1649, 110517.69)(174.168, 10238.77)(175.1699, 1632.0) FindByMolecularFeature C9 H20 N2 O 8 Carboxyspermidine Carboxyspermidine [ C8 H19 N3 O2, overall=83.58, db=83.58, CAS ID=, KEGG ID=C18172, METLIN ID=63485 ] Carboxyspermidine + 189.1478 6.970625 83.58 C18172 (190.1551, 12876.67)(191.1577, 1763.02) FindByMolecularFeature C8 H19 N3 O2 8 Chivosazole A Chivosazole A [ C49 H71 N O12, overall=69.46, db=69.46, KEGG ID=C15728, METLIN ID=71059 ] Chivosazole A + 865.4918 1.689625 69.46 C15728 (866.499, 8663.63)(867.5027, 4765.09)(868.5048, 2077.91)(869.5095, 335.97) FindByMolecularFeature C49 H71 N O12 8 Choline sulfate Choline sulfate [ C5 H14 N O4 S, overall=93.90, db=93.90, CAS ID=4858-96-2, KEGG ID=C00919, METLIN ID=63302 ] 4858-96-2 Choline sulfate + 183.0571 3.7394998 93.9 C00919 (206.0463, 5683.1)(207.0546, 1137.9)(184.0643, 19044.04)(185.0668, 1686.83)(186.0616, 1752.45) FindByMolecularFeature C5 H14 N O4 S 8 Denticulaflavonol Denticulaflavonol [ C35 H42 O6, overall=61.49, db=61.49, Lipid ID=LMPK12111996, METLIN ID=50412 ] Denticulaflavonol + 575.3244 1.0430001 61.49 (576.3317, 3601.68)(577.3383, 1700.91) FindByMolecularFeature C35 H42 O6 8 LMPK12111996 Deoxycytidine Deoxycytidine [ C9 H13 N3 O4, overall=68.26, db=68.26, CAS ID=951-77-9, KEGG ID=C00881, METLIN ID=3367, HMP ID=HMDB00014 ] 951-77-9 Deoxycytidine + 227.0909 4.123875 68.26 C00881 (250.0803, 1744.45)(228.0981, 5699.15)(229.0996, 1156.78)(230.1041, 1187.99)(455.1886, 1659.36) FindByMolecularFeature C9 H13 N3 O4 8 HMDB00014 Dihydrozeatin Dihydrozeatin [ C10 H15 N5 O, overall=40.68, db=40.68, CAS ID=23599-75-9, KEGG ID=C02029, METLIN ID=62862, HMP ID=HMDB12215 ] 23599-75-9 Dihydrozeatin + 238.1523 1.2693751 40.68 C02029 (239.1612, 4422.47)(240.1575, 1359.33)(494.3476, 753.49) FindByMolecularFeature C10 H15 N5 O 8 HMDB12215 Dimebolin Dimebolin [ C21 H25 N3, overall=77.67, db=77.67, CAS ID=3613-73-8, METLIN ID=45332 ] 3613-73-8 Dimebolin + 336.2301 1.288125 77.67 (337.2374, 6863.26)(338.2414, 1926.75) FindByMolecularFeature C21 H25 N3 8 Enigmol Enigmol [ C18 H39 N O2, overall=64.85, db=64.85, Lipid ID=LMSP01080058, METLIN ID=53958 ] Enigmol + 301.2979 4.2320004 64.85 (302.3053, 4265.94)(303.3088, 1597.69)(304.299, 374.71) FindByMolecularFeature C18 H39 N O2 8 LMSP01080058 Fagomine +6.5762496 Fagomine [ C6 H13 N O3, overall=99.47, db=99.47, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +6.5762496 + 147.0894 6.5762496 99.47 C10144 (170.079, 13329.49)(171.0811, 1342.6)(317.1703, 1058.59)(148.0968, 285013.3)(149.1004, 19395.52)(150.1054, 3069.33)(295.1855, 920.02) FindByMolecularFeature C6 H13 N O3 8 Gentamicin C1a +3.491875 Gentamicin C1a [ C19 H39 N5 O7, overall=88.91, db=88.91, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a +3.491875 + 471.2679 3.491875 88.91 C00908 (472.2752, 17292.07)(473.2786, 3919.94)(474.2852, 1237.32) FindByMolecularFeature C19 H39 N5 O7 8 Gly Phe Gly Phe [ C11 H14 N2 O3, overall=76.94, db=76.94, METLIN ID=23966 ] Gly Phe + 222.1006 6.935 76.94 (223.1078, 25629.93)(224.1148, 3364.73)(240.1342, 939.01) FindByMolecularFeature C11 H14 N2 O3 8 Gly Pro Ala Gly Pro Ala [ C10 H17 N3 O4, overall=88.48, db=88.48, METLIN ID=16082 ] Gly Pro Ala + 243.1223 6.24375 88.48 (244.1297, 9986.5)(245.1336, 1182.17)(246.135, 658.25) FindByMolecularFeature C10 H17 N3 O4 8 Hexanoylglycine +6.257875 Hexanoylglycine [ C8 H15 N O3, overall=77.03, db=77.03, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +6.257875 + 173.1052 6.257875 77.03 (196.0988, 945.67)(174.1125, 18579.88)(175.1145, 2719.35) FindByMolecularFeature C8 H15 N O3 8 HMDB00701 Isouron Isouron [ C10 H17 N3 O2, overall=74.38, db=74.38, CAS ID=55861-78-4, KEGG ID=C18432, METLIN ID=72239 ] 55861-78-4 Isouron + 211.1323 6.6616254 74.38 C18432 (212.1395, 48744.48)(213.1432, 6365.04)(214.1337, 4130.34) FindByMolecularFeature C10 H17 N3 O2 8 Kukoamine D Kukoamine D [ C28 H42 N4 O6, overall=61.70, db=61.70, KEGG ID=C17618, METLIN ID=71821 ] Kukoamine D + 547.3389 6.657875 61.7 C17618 (548.3462, 68353.18)(549.3489, 13653.72) FindByMolecularFeature C28 H42 N4 O6 8 Leu Ala +7.3465 Leu Ala [ C9 H18 N2 O3, overall=71.88, db=71.88, CAS ID=, METLIN ID=44685 ] Leu Ala +7.3465 + 202.1321 7.3465 71.88 (203.1394, 6984.99)(204.1425, 1230.79)(205.1392, 696.86) FindByMolecularFeature C9 H18 N2 O3 8 Limonene-1,2-epoxide Limonene-1,2-epoxide [ C10 H16 O, overall=59.68, db=59.68, CAS ID=1195-92-2, KEGG ID=C07271, METLIN ID=41092 ] 1195-92-2 Limonene-1,2-epoxide + 152.1204 1.1110001 59.68 C07271 (153.1277, 9464.93)(154.1293, 2290.94)(305.2483, 1684.8) FindByMolecularFeature C10 H16 O 8 L-isoleucyl-L-proline L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=63.87, db=63.87, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline + 228.1479 6.4434996 63.87 (251.137, 1141.16)(229.1555, 4296.08)(230.1603, 917.11) FindByMolecularFeature C11 H20 N2 O3 8 HMDB11174 Lithocholate 3-O-glucuronide Lithocholate 3-O-glucuronide [ C30 H48 O9, overall=39.16, db=39.16, CAS ID=75239-91-7, KEGG ID=C03033, METLIN ID=6706, HMP ID=HMDB02513 ] 75239-91-7 Lithocholate 3-O-glucuronide + 569.3516 6.77375 39.16 C03033 (570.3592, 43370.45)(571.3616, 8542.57) FindByMolecularFeature C30 H48 O9 8 HMDB02513 Mesobilirubinogen +1.4195 Mesobilirubinogen [ C33 H44 N4 O6, overall=99.86, db=99.86, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +1.4195 + 592.3266 1.4195 99.86 C05790 (615.3151, 12833.39)(616.3183, 5024.87)(617.32, 1442.31)(593.3336, 312278.25)(594.3368, 119513.71)(595.3395, 25783.33)(596.3423, 3704.29) FindByMolecularFeature C33 H44 N4 O6 8 HMDB01898 Metabutethamine +6.25125 Metabutethamine [ C13 H20 N2 O2, overall=57.15, db=57.15, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +6.25125 + 236.1531 6.25125 57.15 C17723 (237.1602, 15200.05)(238.1641, 2461.42)(239.1476, 2217.75) FindByMolecularFeature C13 H20 N2 O2 8 Metalaxyl +6.623 Metalaxyl [ C15 H21 N O4, overall=59.69, db=59.69, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +6.623 + 296.1732 6.623 59.69 C10947 (297.1809, 9700.37)(298.1839, 1980.59)(299.1716, 1426.52) FindByMolecularFeature C15 H21 N O4 8 Methsuximide Methsuximide [ C12 H13 N O2, overall=86.34, db=86.34, METLIN ID=43255 ] Methsuximide + 203.0949 5.309125 86.34 (204.1023, 22121.79)(205.1057, 2757.65) FindByMolecularFeature C12 H13 N O2 8 Muscimol +5.958375 Muscimol [ C4 H6 N2 O2, overall=83.04, db=83.04, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ] 2763-96-4 Muscimol +5.958375 + 114.0429 5.958375 83.04 C08311 (137.0323, 3163.86)(115.0498, 6512.08)(116.0533, 512.23) FindByMolecularFeature C4 H6 N2 O2 8 N-Hydroxy-L-phenylalanine +3.506 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.89, db=68.89, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +3.506 + 181.0744 3.506 68.89 C19712 (182.0814, 7509.66)(183.0862, 1355.43) FindByMolecularFeature C9 H11 N O3 8 N-Methylanthranilic Acid N-Methylanthranilic Acid [ C8 H9 N O2, overall=80.35, db=80.35, CAS ID=119-68-6, KEGG ID=C03005, METLIN ID=44613 ] 119-68-6 N-Methylanthranilic Acid + 151.0633 6.77425 80.35 C03005 (152.0705, 12070.98)(153.0736, 1724.08)(169.0967, 1037.25) FindByMolecularFeature C8 H9 N O2 8 N-stearoyl proline N-stearoyl proline [ C23 H43 N O3, overall=79.79, db=79.79, Lipid ID=LMFA08020119, METLIN ID=75501 ] N-stearoyl proline + 381.3226 1.26725 79.79 (382.3307, 7716.21)(383.3345, 1641.64) FindByMolecularFeature C23 H43 N O3 8 LMFA08020119 para-Cresidine para-Cresidine [ C8 H11 N O, overall=66.71, db=66.71, CAS ID=120-71-8, KEGG ID=C19216, METLIN ID=72939 ] 120-71-8 para-Cresidine + 137.0841 6.1921253 66.71 C19216 (138.0913, 9873.01)(139.0923, 1670.2) FindByMolecularFeature C8 H11 N O 8 Picolinic acid +6.5986247 Picolinic acid [ C6 H5 N O2, overall=86.02, db=86.02, CAS ID=98-98-6, KEGG ID=C10164, METLIN ID=44803 ] 98-98-6 Picolinic acid +6.5986247 + 123.0318 6.5986247 86.02 C10164 (124.0392, 17090.62)(125.0421, 1566.83)(141.0661, 2423.78) FindByMolecularFeature C6 H5 N O2 8 Piperidione Piperidione [ C9 H15 N O2, overall=68.15, db=68.15, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ] 77-03-2 Piperidione + 169.1106 1.5265 68.15 C17730 (170.1178, 29415.64)(171.1287, 3979.35)(356.253, 587.11) FindByMolecularFeature C9 H15 N O2 8 PS(O-20:0/0:0) +6.6311255 PS(O-20:0/0:0) [ C26 H54 N O8 P, overall=61.64, db=61.64, Lipid ID=LMGP03060001, METLIN ID=78861 ] PS(O-20:0/0:0) +6.6311255 + 561.336 6.6311255 61.64 (562.3433, 52640.45)(563.3462, 11211.81)(564.352, 1034.84) FindByMolecularFeature C26 H54 N O8 P 8 LMGP03060001 Pyroquilon Pyroquilon [ C11 H11 N O, overall=86.57, db=86.57, CAS ID=57369-32-1, KEGG ID=C18487, METLIN ID=72293 ] 57369-32-1 Pyroquilon + 173.0843 4.683125 86.57 C18487 (174.0915, 22559.49)(175.0945, 3192.09)(191.1189, 1955.85) FindByMolecularFeature C11 H11 N O 8 Quinagolide Quinagolide [ C20 H33 N3 O3 S, overall=64.14, db=64.14, CAS ID=87056-78-8, METLIN ID=2207 ] 87056-78-8 Quinagolide + 417.2053 1.266125 64.14 (418.2129, 7597.97)(419.2168, 2581.22) FindByMolecularFeature C20 H33 N3 O3 S 8 Soraphen O Soraphen O [ C18 H28 O4, overall=48.85, db=48.85, KEGG ID=C15818, METLIN ID=71101 ] Soraphen O + 308.1997 1.1363751 48.85 C15818 (331.1859, 855.36)(309.2085, 2319.37)(310.2015, 1026.58)(326.2328, 2294.34) FindByMolecularFeature C18 H28 O4 8 Taurine Taurine [ C2 H7 N O3 S, overall=98.69, db=98.69, CAS ID=107-35-7, KEGG ID=C00245, METLIN ID=31, HMP ID=HMDB00251 ] 107-35-7 Taurine + 125.0145 5.4113746 98.69 C00245 (148.0035, 8175.66)(149.0139, 564.08)(273.0184, 944.92)(126.0219, 31704.07)(127.0243, 1072.49)(128.0181, 1084.39)(251.0375, 2606.98) FindByMolecularFeature C2 H7 N O3 S 8 HMDB00251 THTC +3.40475 THTC [ C5 H8 O2 S, overall=74.52, db=74.52, KEGG ID=C11074, METLIN ID=68817 ] THTC +3.40475 + 132.0243 3.40475 74.52 C11074 (133.0316, 7371.56)(134.0344, 778.03)(150.0577, 1436.12) FindByMolecularFeature C5 H8 O2 S 8 Tricaine +7.961625 Tricaine [ C9 H11 N O2, overall=79.32, db=79.32, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine +7.961625 + 165.0792 7.961625 79.32 C18090 (166.0865, 9902.6)(167.0914, 1295.91) FindByMolecularFeature C9 H11 N O2 8 Tropine Tropine [ C8 H15 N O, overall=57.92, db=57.92, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ] 120-29-6 Tropine + 141.1155 1.52725 57.92 C00729 (142.1228, 6230.99)(143.1177, 1069.65) FindByMolecularFeature C8 H15 N O 8 Tyr Leu +6.7387505 Tyr Leu [ C15 H22 N2 O4, overall=82.84, db=82.84, METLIN ID=24037 ] Tyr Leu +6.7387505 + 294.1576 6.7387505 82.84 (295.1653, 12998.65)(296.1684, 2719.08) FindByMolecularFeature C15 H22 N2 O4 8 Tyr Leu +7.7433753 Tyr Leu [ C15 H22 N2 O4, overall=85.35, db=85.35, METLIN ID=24037 ] Tyr Leu +7.7433753 + 294.1579 7.7433753 85.35 (295.1652, 9925.01)(296.1686, 1875.07) FindByMolecularFeature C15 H22 N2 O4 8 Undecylprodigiosin Undecylprodigiosin [ C25 H35 N3 O, overall=74.04, db=74.04, CAS ID=52340-48-4, KEGG ID=C12023, METLIN ID=69260 ] 52340-48-4 Undecylprodigiosin + 415.2602 5.936125 74.04 C12023 (416.2675, 139205.73)(417.2701, 16475.15)(418.2711, 955.98) FindByMolecularFeature C25 H35 N3 O 8 (-)-Hygroline (-)-Hygroline [ C8 H17 N O, overall=84.43, db=84.43, CAS ID=496-47-9, KEGG ID=C10152, METLIN ID=68157 ] 496-47-9 (-)-Hygroline + 143.1305 5.0732856 84.43 C10152 (144.1379, 13628.01)(145.141, 1638.38) FindByMolecularFeature C8 H17 N O 7 (2-Naphthyl)methanol +1.33 (2-Naphthyl)methanol [ C11 H10 O, overall=77.27, db=77.27, CAS ID=1592-38-7, KEGG ID=C02909, METLIN ID=65858 ] 1592-38-7 (2-Naphthyl)methanol +1.33 + 180.0557 1.33 77.27 C02909 (181.063, 13732.85)(182.0671, 950.85) FindByMolecularFeature C11 H10 O 7 1,2-O-Diacetylzephyranthine 1,2-O-Diacetylzephyranthine [ C20 H23 N O6, overall=97.61, db=97.61, KEGG ID=C12171, METLIN ID=69341 ] 1,2-O-Diacetylzephyranthine + 390.1789 6.209857 97.61 C12171 (391.1862, 13053.74)(392.1897, 2824.04)(393.1926, 788.56) FindByMolecularFeature C20 H23 N O6 7 1007.8002@5.694572 1007.8002@5.694572 + 1007.8002 5.694572 (1008.8066, 2961.35)(1009.8112, 954.57) FindByMolecularFeature 7 1075.7867@5.6952853 1075.7867@5.6952853 + 1075.7867 5.6952853 (1076.794, 2634.15)(1077.7957, 970.46) FindByMolecularFeature 7 10-dodecynoic acid 10-dodecynoic acid [ C12 H20 O2, overall=78.56, db=78.56, METLIN ID=35127 ] 10-dodecynoic acid + 196.1469 1.2535714 78.56 (415.2827, 1182.97)(197.1544, 2110.68)(198.151, 789.01)(214.1805, 13104.6)(215.1834, 2560.53) FindByMolecularFeature C12 H20 O2 7 1129.2916@1.0228571 1129.2916@1.0228571 + 1129.2916 1.0228571 (1130.2979, 857.95)(1131.2941, 925.27)(1132.2861, 1930.17)(1133.2848, 1672.09)(1134.2776, 1226.84)(1147.3254, 13539.61)(1148.324, 13974.25)(1149.3242, 10005.73) FindByMolecularFeature 7 1143.7743@5.6945715 1143.7743@5.6945715 + 1143.7743 5.6945715 (1144.7816, 2639.52)(1145.7861, 701.03) FindByMolecularFeature 7 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.1934286 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=54.47, db=54.47, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.1934286 + 328.2249 1.1934286 54.47 (351.2135, 783.08)(329.2311, 1909.05)(330.2335, 734.87)(346.2578, 1604.97)(347.2584, 1446.3) FindByMolecularFeature C18 H32 O5 7 12S-hydroxy-16-heptadecynoic acid 12S-hydroxy-16-heptadecynoic acid [ C17 H30 O3, overall=56.31, db=56.31, Lipid ID=LMFA01050146, METLIN ID=74526 ] 12S-hydroxy-16-heptadecynoic acid + 282.2201 1.1034286 56.31 (305.2108, 2351.96)(283.2262, 3320.87)(284.2272, 1055.59)(300.2555, 2525.89)(301.2572, 758.4)(565.4462, 679.48) FindByMolecularFeature C17 H30 O3 7 LMFA01050146 13,14-epoxy Fluprostenol Isopropyl Ester 13,14-epoxy Fluprostenol Isopropyl Ester [ C26 H35 F3 O7, overall=89.13, db=89.13, METLIN ID=45588 ] 13,14-epoxy Fluprostenol Isopropyl Ester + 516.2359 1.4594287 89.13 (539.2251, 3168.24)(517.2432, 35742.17)(518.2465, 10219.25)(519.2491, 2412.15)(1033.4767, 889.92) FindByMolecularFeature C26 H35 F3 O7 7 17-Epiestriol 17-Epiestriol [ C18 H24 O3, overall=80.44, db=80.44, Lipid ID=LMST02010049, CAS ID=1228-72-4, KEGG ID=, METLIN ID=5345, HMP ID=HMDB00356 ] 1228-72-4 17-Epiestriol + 310.1535 6.295857 80.44 (311.1608, 10550.86)(312.1658, 2262.86) FindByMolecularFeature C18 H24 O3 7 HMDB00356 LMST02010049 195.1473@1.7088572 195.1473@1.7088572 + 195.1473 1.7088572 (196.1546, 3911.81)(197.154, 737.12)(198.1493, 661.52) FindByMolecularFeature 7 1a,1b-dihomo-PGE1 1a,1b-dihomo-PGE1 [ C22 H38 O5, overall=83.10, db=83.10, Lipid ID=LMFA03010108, METLIN ID=36171 ] 1a,1b-dihomo-PGE1 + 382.2717 1.1825714 83.1 (383.2788, 1605.72)(400.3056, 7202.69)(401.3088, 1625.52)(402.3131, 910.4) FindByMolecularFeature C22 H38 O5 7 LMFA03010108 1a,1b-dihomo-PGE1 +1.1812857 1a,1b-dihomo-PGE1 [ C22 H38 O5, overall=88.82, db=88.82, Lipid ID=LMFA03010108, METLIN ID=36171 ] 1a,1b-dihomo-PGE1 +1.1812857 + 399.2982 1.1812857 88.82 (400.3056, 13825.35)(401.309, 3990.5)(402.3146, 1341.47) FindByMolecularFeature C22 H38 O5 7 LMFA03010108 2,6-Diamino-4-nitrotoluene 2,6-Diamino-4-nitrotoluene [ C7 H9 N3 O2, overall=84.09, db=84.09, CAS ID=59229-75-3, KEGG ID=C16397, METLIN ID=71185 ] 59229-75-3 2,6-Diamino-4-nitrotoluene + 184.0961 7.030429 84.09 C16397 (185.1036, 5567.67)(186.1107, 265.29)(187.1108, 118.17) FindByMolecularFeature C7 H9 N3 O2 7 208.1728@1.1417143 208.1728@1.1417143 + 208.1728 1.1417143 (209.1801, 21695.5)(210.185, 4077.38)(211.1697, 6248.3) FindByMolecularFeature 7 2-Amino-5-oxohexanoate +6.7047143 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=74.17, db=74.17, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate +6.7047143 + 145.0742 6.7047143 74.17 C05825 (168.0665, 1013.02)(146.0817, 4662.02)(147.0823, 522.88)(291.156, 1025.96) FindByMolecularFeature C6 H11 N O3 7 2E,4E,8Z,10E-dodecatetraenoic acid +1.2168571 2E,4E,8Z,10E-dodecatetraenoic acid [ C12 H16 O2, overall=42.90, db=42.90, METLIN ID=34905 ] 2E,4E,8Z,10E-dodecatetraenoic acid +1.2168571 + 96.0579 1.2168571 42.9 (97.0653, 3129.2)(193.1233, 7112.09) FindByMolecularFeature C12 H16 O2 7 2-methylbutanal oxime +5.7497144 2-methylbutanal oxime [ C5 H11 N O, overall=47.71, db=47.71, KEGG ID=C19491, METLIN ID=73185 ] 2-methylbutanal oxime +5.7497144 + 123.0683 5.7497144 47.71 C19491 (124.0757, 8951.23)(125.0722, 3117.76)(126.0655, 1570.35) FindByMolecularFeature C5 H11 N O 7 2-Pyridylethanol +5.4207144 2-Pyridylethanol [ C7 H9 N O, overall=74.19, db=74.19, CAS ID=103-74-2, METLIN ID=1310 ] 103-74-2 2-Pyridylethanol +5.4207144 + 123.0687 5.4207144 74.19 (124.0756, 17653.81)(125.0759, 2070.67) FindByMolecularFeature C7 H9 N O 7 2-Pyridylethanol +5.8159995 2-Pyridylethanol [ C7 H9 N O, overall=65.76, db=65.76, CAS ID=103-74-2, METLIN ID=1310 ] 103-74-2 2-Pyridylethanol +5.8159995 + 123.0685 5.8159995 65.76 (124.0757, 14778.88)(125.076, 1844.94)(126.0664, 781.94) FindByMolecularFeature C7 H9 N O 7 3-(N-Nitrosomethylamino)propionitrile 3-(N-Nitrosomethylamino)propionitrile [ C4 H7 N3 O, overall=98.31, db=98.31, CAS ID=60153-49-3, KEGG ID=C19280, METLIN ID=72998 ] 60153-49-3 3-(N-Nitrosomethylamino)propionitrile + 113.0588 4.180286 98.31 C19280 (136.048, 28904.71)(137.0523, 1706.86)(249.1083, 2162.5)(114.0661, 93361.27)(115.0696, 5325.54)(227.1254, 194267.81)(228.1282, 20840.44)(229.13, 2167.16) FindByMolecularFeature C4 H7 N3 O 7 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=86.14, db=86.14, CAS ID=141-37-7, KEGG ID=C19417, METLIN ID=73120 ] 141-37-7 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate + 302.1478 7.755286 86.14 C19417 (303.1552, 9141.65)(304.1592, 1690.56)(305.1625, 666.11) FindByMolecularFeature C16 H24 O4 7 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.3784286 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=69.49, db=69.49, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.3784286 + 406.2721 1.3784286 69.49 (429.2616, 3643.82)(407.2792, 7146.13)(408.2823, 2201.62)(409.2806, 1369.76)(424.3056, 5817.68)(425.3016, 1439.49) FindByMolecularFeature C24 H38 O5 7 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=67.67, db=67.67, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid + 388.2611 1.4652857 67.67 (389.2681, 13507.23)(390.2739, 4771.45) FindByMolecularFeature C24 H36 O4 7 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.8387144 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=99.56, db=99.56, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.8387144 + 372.2665 1.8387144 99.56 (373.2738, 63793.62)(374.2771, 17238.55)(375.2809, 3171.59) FindByMolecularFeature C24 H36 O3 7 304.1131@1.5714285 304.1131@1.5714285 + 304.1131 1.5714285 (305.1204, 3595.5)(306.1338, 3010.97) FindByMolecularFeature 7 3-Amino-?-pinene 3-Amino-?-pinene [ C10 H17 N, overall=84.08, db=84.08, CAS ID=, METLIN ID=44603 ] 3-Amino-?-pinene + 173.1165 6.4651423 84.08 (174.1239, 26075.84)(175.1342, 2749.03)(176.1288, 786.83) FindByMolecularFeature C10 H17 N 7 3-Hydroxybiphenyl +4.5870004 3-Hydroxybiphenyl [ C12 H10 O, overall=81.32, db=81.32, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ] 580-51-8 3-Hydroxybiphenyl +4.5870004 + 187.1009 4.5870004 81.32 C14342 (188.1072, 19632.15)(189.1117, 3242.88)(205.1344, 919.39) FindByMolecularFeature C12 H10 O 7 428.7594@6.0831428 428.7594@6.0831428 + 428.7594 6.0831428 (429.7676, 17170.68)(430.7692, 2730.64)(858.5259, 14191.89)(859.5291, 5510.91)(860.5326, 1737.68) FindByMolecularFeature 7 464.7799@5.8475714 464.7799@5.8475714 + 464.7799 5.8475714 (465.7872, 11757.29)(466.79, 1058.85) FindByMolecularFeature 7 4-Guanidino-1-butanol +6.732857 4-Guanidino-1-butanol [ C5 H13 N3 O, overall=87.44, db=87.44, KEGG ID=C17146, METLIN ID=71589 ] 4-Guanidino-1-butanol +6.732857 + 131.1056 6.732857 87.44 C17146 (154.0956, 1954.53)(132.113, 124231.16)(133.116, 8795.29) FindByMolecularFeature C5 H13 N3 O 7 5?-Cyprinolsulfate 5?-Cyprinolsulfate [ C27 H48 O8 S, overall=79.95, db=79.95, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ] 5?-Cyprinolsulfate + 549.3357 5.0187144 79.95 C05468 (550.343, 11833.73)(551.347, 3345.42)(552.35, 1107.84) FindByMolecularFeature C27 H48 O8 S 7 LMST05020004 583.8508@6.6655707 583.8508@6.6655707 + 583.8508 6.6655707 (584.8582, 28019.18)(585.8607, 2076.37) FindByMolecularFeature 7 5-Azacytidine 5-Azacytidine [ C8 H12 N4 O5, overall=43.83, db=43.83, CAS ID=320-67-2, METLIN ID=44066 ] 320-67-2 5-Azacytidine + 261.1038 1.8094286 43.83 (262.1114, 4554.69)(263.1147, 1140.88)(264.12, 768.58) FindByMolecularFeature C8 H12 N4 O5 7 655.219@1.0305713 655.219@1.0305713 + 655.219 1.0305713 (656.2263, 3480.02)(657.2262, 2660.2)(658.2241, 2070.4)(659.2222, 724.56) FindByMolecularFeature 7 7-Sulfocholic acid 7-Sulfocholic acid [ C24 H40 O8 S, overall=57.03, db=57.03, Lipid ID=LMST04010444, METLIN ID=84745, HMP ID=HMDB02421 ] 7-Sulfocholic acid + 505.2708 1.7782857 57.03 (506.2791, 3038.44)(507.2852, 999.1) FindByMolecularFeature C24 H40 O8 S 7 HMDB02421 LMST04010444 8-Hydroxy-7-methylguanine 8-Hydroxy-7-methylguanine [ C6 H7 N5 O2, overall=67.45, db=67.45, CAS ID=1688-85-3, METLIN ID=58348, HMP ID=HMDB06037 ] 1688-85-3 8-Hydroxy-7-methylguanine + 181.0615 2.9688573 67.45 (182.0682, 11434.97)(183.0757, 1344.92)(184.0614, 624.97) FindByMolecularFeature C6 H7 N5 O2 7 HMDB06037 8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside) 8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside) [ C30 H26 O13, overall=17.10, db=17.10, Lipid ID=LMPK12111353, METLIN ID=49777 ] 8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside) + 594.1326 1.0318571 17.1 (595.1395, 3532.24)(596.1401, 2300.6)(597.1381, 2033.86)(612.1661, 28749.14)(613.1663, 16170.65)(614.1638, 11897.55) FindByMolecularFeature C30 H26 O13 7 LMPK12111353 8-Isoquinoline methanamine 8-Isoquinoline methanamine [ C11 H11 N, overall=39.96, db=39.96, METLIN ID=45036 ] 8-Isoquinoline methanamine + 157.0917 1.6639998 39.96 (337.1758, 1823.15)(158.099, 8877.73)(159.1092, 1316.78)(315.1857, 648.4) FindByMolecularFeature C11 H11 N 7 8-methylcaffeine +6.0638576 8-methylcaffeine [ C9 H12 N4 O2, overall=80.81, db=80.81, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +6.0638576 + 230.0767 6.0638576 80.81 (231.084, 11794.27)(232.0872, 1354.05) FindByMolecularFeature C9 H12 N4 O2 7 981.2629@1.0152857 981.2629@1.0152857 + 981.2629 1.0152857 (982.2702, 5149.4)(983.2657, 3808.64)(984.2515, 4255.1) FindByMolecularFeature 7 Ala Pro Ala Pro [ C8 H14 N2 O3, overall=81.69, db=81.69, METLIN ID=23860 ] Ala Pro + 186.1005 6.2761426 81.69 (187.1078, 10958.0)(188.1127, 1126.47) FindByMolecularFeature C8 H14 N2 O3 7 Anthranilic acid Anthranilic acid [ C7 H7 N O2, overall=90.21, db=90.21, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid + 154.0744 1.7244285 90.21 C00108 (155.0816, 55975.2)(156.0862, 4227.12)(157.0956, 1337.51) FindByMolecularFeature C7 H7 N O2 7 Arbutin Arbutin [ C12 H16 O7, overall=66.15, db=66.15, CAS ID=497-76-7, KEGG ID=C06186, METLIN ID=43989 ] 497-76-7 Arbutin + 272.0902 1.6527141 66.15 C06186 (295.0788, 1099.71)(273.096, 3789.72)(274.1035, 779.67) FindByMolecularFeature C12 H16 O7 7 Bellendine Bellendine [ C12 H15 N O2, overall=60.50, db=60.50, CAS ID=32152-73-1, KEGG ID=C10846, METLIN ID=68626 ] 32152-73-1 Bellendine + 205.1133 5.6765714 60.5 C10846 (228.1022, 3261.16)(206.1183, 3381.22)(207.1191, 857.74) FindByMolecularFeature C12 H15 N O2 7 Bestatin +6.438714 Bestatin [ C16 H24 N2 O4, overall=91.44, db=91.44, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +6.438714 + 308.1737 6.438714 91.44 C00732 (309.1808, 18046.85)(310.1847, 3180.81)(311.1909, 1068.05) FindByMolecularFeature C16 H24 N2 O4 7 Butopyronoxyl Butopyronoxyl [ C12 H18 O4, overall=82.64, db=82.64, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl + 226.1207 1.2960001 82.64 C19142 (249.1112, 2080.3)(227.1283, 13313.59)(228.1307, 1405.82)(244.155, 4225.47) FindByMolecularFeature C12 H18 O4 7 C11 H13 N O5 [ C11 H13 N O5, overall=40.99, db=0.00, mfg=81.99 ] C11 H13 N O5 + 239.0797 6.5695715 40.99 (262.0695, 2544.55)(240.087, 20925.1)(241.091, 3295.88) FindByMolecularFeature C11 H13 N O5 7 C11 H13 O2 S2 [ C11 H13 O2 S2, overall=46.96, db=0.00, mfg=93.91 ] C11 H13 O2 S2 + 241.0353 6.238143 46.96 (264.0239, 1873.55)(242.0426, 17196.51)(243.0464, 2147.13)(244.0424, 1455.79) FindByMolecularFeature C11 H13 O2 S2 7 C11 H20 N2 O4 [ C11 H20 N2 O4, overall=49.58, db=0.00, mfg=99.17 ] C11 H20 N2 O4 + 244.1427 7.7924285 49.58 (267.1319, 590.51)(245.15, 202937.61)(246.1531, 27108.79)(247.1556, 3691.32)(248.1663, 130.25) FindByMolecularFeature C11 H20 N2 O4 7 C11 H22 N2 O2 +2.026 [ C11 H22 N2 O2, overall=37.28, db=0.00, mfg=74.56 ] C11 H22 N2 O2 +2.026 + 214.1684 2.026 37.28 (215.176, 5851.94)(216.1781, 1156.73) FindByMolecularFeature C11 H22 N2 O2 7 C15 H23 N O6 [ C15 H23 N O6, overall=41.38, db=0.00, mfg=82.76 ] C15 H23 N O6 + 313.1526 1.4104286 41.38 (336.1419, 673.94)(314.1601, 12925.93)(315.1645, 2379.56) FindByMolecularFeature C15 H23 N O6 7 C15 H27 N O2 [ C15 H27 N O2, overall=19.91, db=0.00, mfg=39.82 ] C15 H27 N O2 + 253.2056 1.1477144 19.91 (276.1949, 3254.75)(254.2129, 13303.81)(255.2152, 4632.12) FindByMolecularFeature C15 H27 N O2 7 C15 H33 N6 O6 [ C15 H33 N6 O6, overall=36.84, db=0.00, mfg=73.68 ] C15 H33 N6 O6 + 393.247 5.813857 36.84 (394.2544, 74171.66)(395.2573, 8876.09) FindByMolecularFeature C15 H33 N6 O6 7 C16 H14 N O21 [ C16 H14 N O21, overall=37.79, db=0.00, mfg=75.59 ] C16 H14 N O21 + 556.0047 7.8654284 37.79 (557.0118, 13701.78)(558.0152, 2374.08) FindByMolecularFeature C16 H14 N O21 7 C16 H18 N9 [ C16 H18 N9, overall=39.64, db=0.00, mfg=79.29 ] C16 H18 N9 + 336.1682 2.0615716 39.64 (359.1576, 606.27)(337.1758, 5308.05)(338.1799, 1318.22) FindByMolecularFeature C16 H18 N9 7 C17 H18 N6 [ C17 H18 N6, overall=33.93, db=0.00, mfg=67.87 ] C17 H18 N6 + 306.1583 3.178 33.93 (329.1511, 775.94)(307.1656, 4373.41)(308.1686, 1380.73) FindByMolecularFeature C17 H18 N6 7 C17 H22 N O [ C17 H22 N O, overall=30.97, db=0.00, mfg=61.95 ] C17 H22 N O + 256.1685 1.3817145 30.97 (535.3252, 1096.53)(257.1749, 2456.8)(274.201, 843.86)(513.3441, 4818.26)(514.3547, 1987.29) FindByMolecularFeature C17 H22 N O 7 C17 H43 N7 O3 [ C17 H43 N7 O3, overall=45.26, db=0.00, mfg=90.52 ] C17 H43 N7 O3 + 393.3428 1.1991427 45.26 (394.3505, 7223.79)(395.3533, 1425.75)(396.3524, 530.68) FindByMolecularFeature C17 H43 N7 O3 7 C18 H29 N O2 [ C18 H29 N O2, overall=20.76, db=0.00, mfg=41.53 ] C18 H29 N O2 + 291.2224 1.2467144 20.76 (292.2278, 2571.66)(293.2361, 940.21)(309.2581, 4459.4)(310.2601, 1802.24) FindByMolecularFeature C18 H29 N O2 7 C19 H41 N8 S2 [ C19 H41 N8 S2, overall=44.07, db=0.00, mfg=88.15 ] C19 H41 N8 S2 + 445.2882 3.158857 44.07 (446.2961, 5142.36)(447.2996, 1283.19)(448.3023, 549.03) FindByMolecularFeature C19 H41 N8 S2 7 C20 H42 O4 [ C20 H42 O4, overall=39.76, db=0.00, mfg=79.53 ] C20 H42 O4 + 346.3079 1.1470001 39.76 (347.3149, 2307.05)(364.3418, 6048.83)(365.3459, 1641.58) FindByMolecularFeature C20 H42 O4 7 C21 H39 N15 O2 [ C21 H39 N15 O2, overall=39.50, db=0.00, mfg=79.00 ] C21 H39 N15 O2 + 533.3407 3.8348572 39.5 (534.348, 5803.31)(535.3527, 1533.82) FindByMolecularFeature C21 H39 N15 O2 7 C21 H41 N5 [ C21 H41 N5, overall=34.65, db=0.00, mfg=69.31 ] C21 H41 N5 + 363.3347 1.143857 34.65 (386.3282, 1449.91)(364.3419, 3359.01)(365.347, 1083.6) FindByMolecularFeature C21 H41 N5 7 C22 H45 N8 O3 [ C22 H45 N8 O3, overall=40.63, db=0.00, mfg=81.25 ] C22 H45 N8 O3 + 469.3612 1.5897143 40.63 (470.3685, 4127.15)(471.3704, 1189.64) FindByMolecularFeature C22 H45 N8 O3 7 C23 H42 Cl N2 [ C23 H42 Cl N2, overall=29.30, db=0.00, mfg=58.60 ] C23 H42 Cl N2 + 381.3036 1.0765715 29.3 (404.2949, 958.61)(785.5911, 974.99)(382.3109, 2635.31)(383.3195, 958.59)(384.312, 810.16)(399.3352, 730.75) FindByMolecularFeature C23 H42 Cl N2 7 C23 H43 N8 [ C23 H43 N8, overall=35.82, db=0.00, mfg=71.64 ] C23 H43 N8 + 431.3567 1.080143 35.82 (432.3673, 3634.77)(433.3711, 1333.42) FindByMolecularFeature C23 H43 N8 7 C23 H47 N8 O2 [ C23 H47 N8 O2, overall=41.35, db=0.00, mfg=82.70 ] C23 H47 N8 O2 + 467.3821 1.4089998 41.35 (468.3893, 8835.88)(469.3925, 2284.71) FindByMolecularFeature C23 H47 N8 O2 7 C24 H35 [ C24 H35, overall=24.20, db=0.00, mfg=48.39 ] C24 H35 + 323.271 1.1731428 24.2 (346.2597, 1873.78)(324.2805, 6409.55)(325.2783, 2375.85) FindByMolecularFeature C24 H35 7 C24 H47 N O +1.1307143 [ C24 H47 N O, overall=32.24, db=0.00, mfg=64.49 ] C24 H47 N O +1.1307143 + 365.3653 1.1307143 32.24 (366.3725, 5860.26)(367.3765, 2468.38)(383.3995, 1406.43) FindByMolecularFeature C24 H47 N O 7 C25 H45 N12 [ C25 H45 N12, overall=33.80, db=0.00, mfg=67.60 ] C25 H45 N12 + 513.3874 1.7377142 33.8 (514.3944, 2764.02)(515.4016, 1043.75) FindByMolecularFeature C25 H45 N12 7 C25 H51 N8 O3 [ C25 H51 N8 O3, overall=39.17, db=0.00, mfg=78.34 ] C25 H51 N8 O3 + 511.4082 1.5367143 39.17 (512.4152, 7189.34)(513.418, 2439.45) FindByMolecularFeature C25 H51 N8 O3 7 C26 H2 N2 O27 S2 +5.7047143 [ C26 H2 N2 O27 S2, overall=33.53, db=0.00, mfg=67.05 ] C26 H2 N2 O27 S2 +5.7047143 + 837.8305 5.7047143 33.53 (838.8382, 8530.6)(839.8408, 1442.29)(840.8449, 548.0) FindByMolecularFeature C26 H2 N2 O27 S2 7 C30 H59 N S2 [ C30 H59 N S2, overall=35.30, db=0.00, mfg=70.59 ] C30 H59 N S2 + 497.4072 1.0564287 35.3 (498.4152, 2410.19)(499.4194, 891.38)(500.4291, 613.58) FindByMolecularFeature C30 H59 N S2 7 C35 H52 N S2 [ C35 H52 N S2, overall=39.15, db=0.00, mfg=78.30 ] C35 H52 N S2 + 550.3519 1.3311428 39.15 (551.3615, 2985.77)(552.3636, 1643.11)(553.3588, 622.16) FindByMolecularFeature C35 H52 N S2 7 C35 O25 S [ C35 O25 S, overall=29.62, db=0.00, mfg=59.25 ] C35 O25 S + 851.8456 5.6948576 29.62 (852.853, 3377.16)(853.8534, 944.59) FindByMolecularFeature C35 O25 S 7 C40 H33 N15 O S3 [ C40 H33 N15 O S3, overall=43.53, db=0.00, mfg=87.07 ] C40 H33 N15 O S3 + 835.2153 1.016 43.53 (836.2214, 7346.03)(837.216, 4037.91)(838.2127, 2609.45)(839.2086, 1082.38)(853.2503, 25543.12)(854.2482, 13496.01)(855.2471, 5581.75)(856.2445, 2277.96)(857.2308, 701.69) FindByMolecularFeature C40 H33 N15 O S3 7 C41 H63 N5 [ C41 H63 N5, overall=38.07, db=0.00, mfg=76.14 ] C41 H63 N5 + 625.5097 1.1245714 38.07 (626.5164, 2869.5)(627.5202, 1510.05)(628.509, 628.04) FindByMolecularFeature C41 H63 N5 7 C41 H77 N11 O [ C41 H77 N11 O, overall=33.47, db=0.00, mfg=66.94 ] C41 H77 N11 O + 739.6327 1.0220001 33.47 (740.64, 3919.73)(741.6412, 1884.3) FindByMolecularFeature C41 H77 N11 O 7 C47 H72 N7 O3 [ C47 H72 N7 O3, overall=30.49, db=0.00, mfg=60.98 ] C47 H72 N7 O3 + 782.5697 1.335 30.49 (805.5618, 611.86)(783.5772, 3060.25)(784.5803, 2153.0) FindByMolecularFeature C47 H72 N7 O3 7 C48 H20 Cl N7 O [ C48 H20 Cl N7 O, overall=44.09, db=0.00, mfg=88.18 ] C48 H20 Cl N7 O + 745.143 1.0208571 44.09 (746.1503, 9740.4)(747.1512, 6701.4)(748.1486, 5600.98)(749.1505, 2531.73) FindByMolecularFeature C48 H20 Cl N7 O 7 C5 H6 O [ C5 H6 O, overall=37.40, db=0.00, mfg=74.80 ] C5 H6 O + 82.0417 6.3962855 37.4 (83.0492, 6433.72)(84.0516, 738.89)(100.0755, 125432.97) FindByMolecularFeature C5 H6 O 7 C6 H10 [ C6 H10, overall=23.79, db=0.00, mfg=47.58 ] C6 H10 + 82.0793 1.1454285 23.79 (105.0698, 2644.41)(83.0856, 6659.65)(165.165, 760.32) FindByMolecularFeature C6 H10 7 C8 H2 N O6 S [ C8 H2 N O6 S, overall=37.33, db=0.00, mfg=74.66 ] C8 H2 N O6 S + 239.9599 5.692143 37.33 (240.9672, 10013.74)(241.971, 732.73) FindByMolecularFeature C8 H2 N O6 S 7 C9 H18 N2 [ C9 H18 N2, overall=20.57, db=0.00, mfg=41.14 ] C9 H18 N2 + 154.1467 4.4927144 20.57 (155.154, 9019.72)(156.15, 2217.98) FindByMolecularFeature C9 H18 N2 7 Clofibrate Clofibrate [ C12 H15 Cl O3, overall=57.46, db=57.46, CAS ID=637-07-0, KEGG ID=C06916, METLIN ID=1870 ] 637-07-0 Clofibrate + 259.0964 2.0877142 57.46 C06916 (260.1055, 2045.52)(261.1009, 807.05)(262.1046, 583.36) FindByMolecularFeature C12 H15 Cl O3 7 Coprine Coprine [ C8 H14 N2 O4, overall=47.22, db=47.22, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ] 58919-61-2 Coprine + 202.0928 6.0664287 47.22 C08271 (225.0863, 1037.75)(203.1006, 9880.57)(204.1013, 1715.33) FindByMolecularFeature C8 H14 N2 O4 7 Cytosine Cytosine [ C4 H5 N3 O, overall=81.31, db=81.31, CAS ID=71-30-7, KEGG ID=C00380, METLIN ID=283, HMP ID=HMDB00630 ] 71-30-7 Cytosine + 111.0433 4.120143 81.31 C00380 (134.032, 1262.3)(112.0506, 56897.41)(113.0568, 2535.79)(129.0759, 1928.37)(223.0959, 729.22) FindByMolecularFeature C4 H5 N3 O 7 HMDB00630 Desmethyl fluvoxamine Desmethyl fluvoxamine [ C14 H19 F3 N2 O2, overall=60.22, db=60.22, CAS ID=192876-02-1, METLIN ID=85030 ] 192876-02-1 Desmethyl fluvoxamine + 304.1428 1.5587142 60.22 (327.1316, 1717.7)(305.1499, 11703.42)(306.1516, 1463.68)(307.1588, 891.41) FindByMolecularFeature C14 H19 F3 N2 O2 7 Dimethylaminoethyl reserpilinate Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=96.34, db=96.34, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate + 469.2577 1.4694287 96.34 C13441 (470.265, 14976.49)(471.2687, 4594.54)(472.2726, 1272.05) FindByMolecularFeature C26 H35 N3 O5 7 Dioxacarb +1.3212858 Dioxacarb [ C11 H13 N O4, overall=85.55, db=85.55, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb +1.3212858 + 223.085 1.3212858 85.55 C18953 (246.0747, 3378.47)(224.0922, 42637.8)(225.0959, 5172.26)(241.1173, 1887.38) FindByMolecularFeature C11 H13 N O4 7 Erythroxanthin Erythroxanthin [ C40 H54 O4, overall=63.89, db=63.89, Lipid ID=LMPR01070146, METLIN ID=41401 ] Erythroxanthin + 620.386 6.951 63.89 (621.394, 1997.81)(622.3952, 804.38) FindByMolecularFeature C40 H54 O4 7 LMPR01070146 Ethyl isobutyl ketone Ethyl isobutyl ketone [ C7 H14 O, overall=86.93, db=86.93, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ] 623-56-3 Ethyl isobutyl ketone + 131.1309 6.3334284 86.93 (132.1381, 11932.49)(133.1412, 1150.06) FindByMolecularFeature C7 H14 O 7 HMDB05841 Evasterioside C Evasterioside C [ C31 H52 O12 S, overall=54.93, db=54.93, Lipid ID=LMST05050008, METLIN ID=84928 ] Evasterioside C + 648.3153 3.5912857 54.93 (649.3226, 10188.21)(650.3262, 4098.92) FindByMolecularFeature C31 H52 O12 S 7 LMST05050008 Grayanotoxin I Grayanotoxin I [ C22 H36 O7, overall=44.86, db=44.86, CAS ID=4720-09-6, KEGG ID=C09103, METLIN ID=43915 ] 9/6/4720 Grayanotoxin I + 429.2713 1.4189999 44.86 C09103 (430.2796, 2619.88)(431.2786, 1341.89)(432.2809, 932.52) FindByMolecularFeature C22 H36 O7 7 Harzianopyridone Harzianopyridone [ C14 H19 N O5, overall=97.05, db=97.05, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone + 298.1529 7.433857 97.05 C10150 (299.1602, 16897.13)(300.1635, 2563.04)(301.1658, 829.13) FindByMolecularFeature C14 H19 N O5 7 Hecogenin Acetate Hecogenin Acetate [ C29 H44 O5, overall=69.95, db=69.95, CAS ID=915-35-5, METLIN ID=43700 ] 915-35-5 Hecogenin Acetate + 489.3453 1.8149999 69.95 (490.3521, 4678.55)(491.357, 1865.57) FindByMolecularFeature C29 H44 O5 7 hexadeca-7,11-dien-1-ol hexadeca-7,11-dien-1-ol [ C16 H30 O, overall=73.67, db=73.67, Lipid ID=LMFA05000023, METLIN ID=75249 ] hexadeca-7,11-dien-1-ol + 238.2296 1.1124285 73.67 (261.2213, 3094.57)(239.2362, 1414.9)(256.2633, 10974.69)(257.2637, 2415.63) FindByMolecularFeature C16 H30 O 7 LMFA05000023 Hydroxyphenoxyethylaminohydroxypropanol Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=74.25, db=74.25, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol + 227.1164 1.434 74.25 (250.1086, 930.09)(228.1238, 18124.55)(229.129, 2891.45) FindByMolecularFeature C11 H17 N O4 7 Iprovalicarb Iprovalicarb [ C18 H28 N2 O3, overall=85.65, db=85.65, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ] 140923-17-7 Iprovalicarb + 320.2102 1.3689998 85.65 C18866 (321.2177, 6312.93)(322.2177, 1371.53)(323.2226, 490.76) FindByMolecularFeature C18 H28 N2 O3 7 Isopropenylacetic acid +1.1948572 Isopropenylacetic acid [ C5 H8 O2, overall=50.56, db=50.56, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid +1.1948572 + 100.052 1.1948572 50.56 (223.0971, 573.05)(101.06, 3997.66)(102.0563, 717.86)(201.1104, 2364.8) FindByMolecularFeature C5 H8 O2 7 LMFA01020110 L-Adrenaline +3.0802858 L-Adrenaline [ C9 H13 N O3, overall=80.91, db=80.91, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +3.0802858 + 183.0903 3.0802858 80.91 C00788 (184.0973, 13900.01)(185.101, 1982.83)(367.1845, 659.91) FindByMolecularFeature C9 H13 N O3 7 L-Alanine +6.6338573 L-Alanine [ C3 H7 N O2, overall=80.78, db=80.78, CAS ID=56-41-7, KEGG ID=C00041, METLIN ID=11, HMP ID=HMDB00161 ] 56-41-7 L-Alanine +6.6338573 + 89.0477 6.6338573 80.78 C00041 (90.055, 14886.77)(91.0572, 1193.77) FindByMolecularFeature C3 H7 N O2 7 HMDB00161 Lentiginosine Lentiginosine [ C8 H15 N O2, overall=99.12, db=99.12, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine + 157.1103 1.5527143 99.12 C10155 (158.1179, 158960.94)(159.1211, 13704.72)(160.1233, 1625.36)(315.2281, 9501.57)(316.2312, 2160.59) FindByMolecularFeature C8 H15 N O2 7 Lentiginosine +1.7634287 Lentiginosine [ C8 H15 N O2, overall=98.55, db=98.55, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.7634287 + 157.1104 1.7634287 98.55 C10155 (158.1178, 61238.82)(159.1211, 5535.9)(160.1232, 1452.0) FindByMolecularFeature C8 H15 N O2 7 lithocholic acid sulfate +6.186286 lithocholic acid sulfate [ C24 H40 O6 S, overall=50.45, db=50.45, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +6.186286 + 473.2835 6.186286 50.45 (474.2908, 8052.26)(475.2946, 1374.52)(476.3047, 935.78) FindByMolecularFeature C24 H40 O6 S 7 HMDB00907 LMST05020015 L-Lysine L-Lysine [ C6 H14 N2 O2, overall=69.95, db=69.95, CAS ID=56-87-1, KEGG ID=C00047, METLIN ID=25, HMP ID=HMDB00182 ] 56-87-1 L-Lysine + 146.1055 8.909429 69.95 C00047 (147.1129, 10879.9)(148.108, 1262.52) FindByMolecularFeature C6 H14 N2 O2 7 HMDB00182 methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate [ C19 H32 O8, overall=47.50, db=47.50, Lipid ID=LMFA01040052, METLIN ID=74477 ] methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoate + 388.2093 1.507 47.5 (411.1983, 1197.34)(389.2172, 2262.51)(406.2442, 1370.02) FindByMolecularFeature C19 H32 O8 7 LMFA01040052 Methyldopate +7.0251427 Methyldopate [ C12 H17 N O4, overall=70.93, db=70.93, CAS ID=, METLIN ID=43257 ] Methyldopate +7.0251427 + 239.1169 7.0251427 70.93 (240.1237, 5878.01)(241.1275, 1281.55) FindByMolecularFeature C12 H17 N O4 7 Methyldopexamine sulfate Methyldopexamine sulfate [ C23 H34 N2 O5 S, overall=72.68, db=72.68, CAS ID=, METLIN ID=2392 ] Methyldopexamine sulfate + 467.242 1.411143 72.68 (468.2493, 25142.91)(469.2528, 8017.82)(470.2554, 1930.42) FindByMolecularFeature C23 H34 N2 O5 S 7 Mexacarbate Mexacarbate [ C12 H18 N2 O2, overall=63.67, db=63.67, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate + 222.1371 6.3154287 63.67 C18952 (223.1443, 5312.83)(224.1445, 1255.46)(225.1475, 717.96) FindByMolecularFeature C12 H18 N2 O2 7 N(6)-Methyllysine N(6)-Methyllysine [ C7 H16 N2 O2, overall=99.73, db=99.73, CAS ID=1188-07-4, KEGG ID=C02728, METLIN ID=58082, HMP ID=HMDB02038 ] 1188-07-4 N(6)-Methyllysine + 160.1212 6.7585716 99.73 C02728 (161.1285, 186412.42)(162.1316, 17097.12)(163.1322, 1906.79) FindByMolecularFeature C7 H16 N2 O2 7 HMDB02038 N2-(D-1-Carboxyethyl)-L-lysine N2-(D-1-Carboxyethyl)-L-lysine [ C9 H18 N2 O4, overall=62.20, db=62.20, CAS ID=34522-31-1, KEGG ID=C04020, METLIN ID=63467 ] 34522-31-1 N2-(D-1-Carboxyethyl)-L-lysine + 218.1275 6.5020003 62.2 C04020 (241.1162, 1869.15)(219.1355, 8165.92)(220.1406, 1268.36) FindByMolecularFeature C9 H18 N2 O4 7 N-Cyclohexylformamide N-Cyclohexylformamide [ C7 H13 N O, overall=99.55, db=99.55, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide + 127.0998 6.082286 99.55 C11519 (128.1069, 48414.52)(129.1086, 4343.07)(130.1196, 655.42)(145.1337, 530303.6)(146.1369, 43008.45)(147.1391, 3278.45) FindByMolecularFeature C7 H13 N O 7 N-Cyclohexylformamide +6.3184285 N-Cyclohexylformamide [ C7 H13 N O, overall=99.82, db=99.82, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +6.3184285 + 127.0997 6.3184285 99.82 C11519 (128.107, 147000.33)(129.1098, 11007.23)(130.1103, 1286.1)(145.1336, 764515.0)(146.1367, 62001.04)(147.1389, 4256.62) FindByMolecularFeature C7 H13 N O 7 N-methyl-Gabapentin N-methyl-Gabapentin [ C10 H19 N O2, overall=73.64, db=73.64, CAS ID=102937-74-6, METLIN ID=2992 ] 102937-74-6 N-methyl-Gabapentin + 185.1419 1.2814286 73.64 (208.1343, 1055.0)(186.1491, 9053.8)(187.1513, 1700.71)(203.1784, 1195.27) FindByMolecularFeature C10 H19 N O2 7 N-oleoyl phenylalanine N-oleoyl phenylalanine [ C27 H43 N O3, overall=79.95, db=79.95, Lipid ID=LMFA08020092, METLIN ID=75474 ] N-oleoyl phenylalanine + 429.3234 4.794857 79.95 (430.3307, 5862.44)(431.334, 1714.76) FindByMolecularFeature C27 H43 N O3 7 LMFA08020092 Noruron Noruron [ C13 H22 N2 O, overall=79.27, db=79.27, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ] 18530-56-8 Noruron + 244.1537 6.9855714 79.27 C19111 (245.161, 18256.36)(246.1647, 2745.25) FindByMolecularFeature C13 H22 N2 O 7 O-propanoyl-carnitine O-propanoyl-carnitine [ C10 H20 N O4, overall=79.37, db=79.37, KEGG ID=C03017, METLIN ID=36668 ] O-propanoyl-carnitine + 217.1317 6.675857 79.37 C03017 (240.1243, 2137.5)(218.1389, 7969.6)(219.1442, 1085.89) FindByMolecularFeature C10 H20 N O4 7 Otonecine +2.363857 Otonecine [ C9 H15 N O3, overall=84.32, db=84.32, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine +2.363857 + 185.1054 2.363857 84.32 C10356 (186.1127, 12865.71)(187.1162, 1707.2) FindByMolecularFeature C9 H15 N O3 7 Palmitoyl dopamine Palmitoyl dopamine [ C24 H41 N O3, overall=79.12, db=79.12, CAS ID=136181-87-8, METLIN ID=43427 ] 136181-87-8 Palmitoyl dopamine + 391.3088 1.0924286 79.12 (392.3159, 11300.21)(393.3182, 2468.65)(394.3085, 804.44) FindByMolecularFeature C24 H41 N O3 7 PE(16:1(9Z)/0:0) PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=70.37, db=70.37, Lipid ID=LMGP02050010, METLIN ID=77676 ] PE(16:1(9Z)/0:0) + 451.2702 5.9911423 70.37 (452.2775, 6512.13)(453.2806, 889.67) FindByMolecularFeature C21 H42 N O7 P 7 LMGP02050010 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.655143 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=65.41, db=65.41, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ] PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.655143 + 781.4673 7.655143 65.41 C00350 (782.4746, 5359.61)(783.4784, 2138.92) FindByMolecularFeature C43 H70 N O8 P 7 HMDB09393 PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) [ C42 H70 N O8 P, overall=92.81, db=92.81, Lipid ID=LMGP02010972, METLIN ID=77207 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z)) + 769.4665 5.7965713 92.81 (770.474, 40183.78)(771.4772, 15249.62)(772.48, 4266.92)(773.4842, 687.77) FindByMolecularFeature C42 H70 N O8 P 7 LMGP02010972 PE(9:0/9:0)[U] +6.2961426 PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=73.27, db=73.27, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] +6.2961426 + 495.2969 6.2961426 73.27 (496.3041, 15888.57)(497.307, 2806.83) FindByMolecularFeature C23 H46 N O8 P 7 LMGP02010285 Pentacarboxyl porphyrinogen III Pentacarboxyl porphyrinogen III [ C37 H40 N4 O10, overall=83.62, db=83.62, CAS ID=, METLIN ID=6401, HMP ID=HMDB01957 ] Pentacarboxyl porphyrinogen III + 700.2765 6.0552855 83.62 (701.2838, 19944.67)(702.287, 6381.66)(703.2909, 2077.1) FindByMolecularFeature C37 H40 N4 O10 7 HMDB01957 p-Hydroxynorpseudoephedrine +3.0525715 p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=79.17, db=79.17, CAS ID=552-85-2, METLIN ID=2017 ] 552-85-2 p-Hydroxynorpseudoephedrine +3.0525715 + 184.1213 3.0525715 79.17 (185.1286, 11360.51)(186.132, 1839.5) FindByMolecularFeature C9 H13 N O2 7 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.932143 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H74 N O9 P, overall=92.29, db=92.29, Lipid ID=LMGP03030092, METLIN ID=78832 ] PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.932143 + 406.7466 5.932143 92.29 (407.754, 15133.61)(408.7574, 1865.75)(814.5003, 24464.48)(815.5035, 9669.61)(816.5059, 2906.48) FindByMolecularFeature C44 H74 N O9 P 7 LMGP03030092 Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside] Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside] [ C27 H28 O16, overall=47.71, db=47.71, Lipid ID=LMPK12112069, METLIN ID=50485 ] Quercetin 3-[6''-(3-hydroxy-3-methylglutaryl)galactoside] + 630.1162 1.9811428 47.71 (631.1224, 4784.82)(632.1243, 1222.84) FindByMolecularFeature C27 H28 O16 7 LMPK12112069 Ricinine Ricinine [ C8 H8 N2 O2, overall=81.29, db=81.29, CAS ID=524-40-3, KEGG ID=C01526, METLIN ID=65606 ] 524-40-3 Ricinine + 181.0856 7.8818564 81.29 C01526 (182.0925, 16357.59)(183.0972, 1796.89) FindByMolecularFeature C8 H8 N2 O2 7 Scopolamine N-oxide +2.4082859 Scopolamine N-oxide [ C17 H21 N O5, overall=86.58, db=86.58, CAS ID=6106-81-6, METLIN ID=4082 ] 6106-81-6 Scopolamine N-oxide +2.4082859 + 336.1688 2.4082859 86.58 (337.1761, 10209.18)(338.179, 2205.8)(339.1857, 858.48) FindByMolecularFeature C17 H21 N O5 7 Secnidazole +6.133714 Secnidazole [ C7 H11 N3 O3, overall=82.74, db=82.74, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole +6.133714 + 185.0803 6.133714 82.74 (208.0699, 2073.9)(186.0872, 16577.35)(187.092, 1372.31) FindByMolecularFeature C7 H11 N3 O3 7 Supinidine Supinidine [ C8 H13 N O, overall=87.49, db=87.49, CAS ID=551-59-7, KEGG ID=C10400, METLIN ID=68306 ] 551-59-7 Supinidine + 139.0999 1.3622856 87.49 C10400 (140.1072, 48155.14)(141.1106, 4297.84)(157.1333, 735.15) FindByMolecularFeature C8 H13 N O 7 TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] [ C57 H100 O6, overall=61.63, db=61.63, Lipid ID=LMGL03010330, METLIN ID=36829 ] TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3] + 897.7634 1.0748571 61.63 (898.7822, 1294.17)(899.7874, 1130.56)(900.8001, 984.07) FindByMolecularFeature C57 H100 O6 7 LMGL03010330 Thr Leu Thr Leu [ C10 H20 N2 O4, overall=81.91, db=81.91, METLIN ID=24000 ] Thr Leu + 232.1429 6.245 81.91 (255.1325, 4637.52)(256.1357, 964.3)(233.1499, 15265.9)(234.1536, 2367.58) FindByMolecularFeature C10 H20 N2 O4 7 Trolamine +6.057 Trolamine [ C6 H15 N O3, overall=63.02, db=63.02, CAS ID=102-71-6, KEGG ID=C06771, METLIN ID=43365 ] 102-71-6 Trolamine +6.057 + 149.105 6.057 63.02 C06771 (172.0966, 2847.02)(150.1123, 6571.79)(151.1181, 820.16)(152.1176, 1777.38) FindByMolecularFeature C6 H15 N O3 7 Trp Ile Trp Ile [ C17 H23 N3 O3, overall=82.64, db=82.64, METLIN ID=23956 ] Trp Ile + 317.174 6.3232856 82.64 (318.1813, 5834.79)(319.1842, 1366.42) FindByMolecularFeature C17 H23 N3 O3 7 Val Gly Ile Val Gly Ile [ C13 H25 N3 O4, overall=68.37, db=68.37, METLIN ID=21121 ] Val Gly Ile + 287.1845 7.594143 68.37 (288.1917, 4758.79)(289.1962, 1194.17) FindByMolecularFeature C13 H25 N3 O4 7 Val Val Val Val [ C10 H20 N2 O3, overall=68.70, db=68.70, METLIN ID=23988 ] Val Val + 216.1475 6.186 68.7 (217.1548, 14663.04)(218.1553, 2783.71)(219.1494, 826.03) FindByMolecularFeature C10 H20 N2 O3 7 Vitamin E succinate(tocopherol succinate) Vitamin E succinate(tocopherol succinate) [ C33 H54 O5, overall=44.21, db=44.21, CAS ID=4345-03-3, METLIN ID=85011 ] 3/3/4345 Vitamin E succinate(tocopherol succinate) + 530.4 1.0665714 44.21 (531.4073, 3738.93)(532.4142, 2285.96)(533.4138, 1129.28) FindByMolecularFeature C33 H54 O5 7 V-PYRRO/NO V-PYRRO/NO [ C6 H11 N3 O2, overall=97.45, db=97.45, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO + 157.0855 4.1497145 97.45 (180.0751, 1448.08)(158.0927, 67302.11)(159.0962, 5485.98)(160.098, 1050.98)(315.1755, 1028.19) FindByMolecularFeature C6 H11 N3 O2 7 Xanthosine Xanthosine [ C10 H12 N4 O6, overall=80.88, db=80.88, CAS ID=146-80-5, KEGG ID=C01762, METLIN ID=3408, HMP ID=HMDB00299 ] 146-80-5 Xanthosine + 284.0762 2.9864285 80.88 C01762 (307.0645, 1468.05)(285.0835, 4969.46)(286.0853, 810.72) FindByMolecularFeature C10 H12 N4 O6 7 HMDB00299 (-)-Pellotine (-)-Pellotine [ C13 H19 N O3, overall=81.06, db=81.06, CAS ID=83-14-7, KEGG ID=C09604, METLIN ID=67841 ] 83-14-7 (-)-Pellotine + 259.1172 6.2114997 81.06 C09604 (260.1251, 6748.47)(261.1306, 1017.96) FindByMolecularFeature C13 H19 N O3 6 (+)-7beta-Hydroxy-15-beyeren-19-oic acid (+)-7beta-Hydroxy-15-beyeren-19-oic acid [ C20 H30 O3, overall=84.89, db=84.89, METLIN ID=53636 ] (+)-7beta-Hydroxy-15-beyeren-19-oic acid + 318.2196 1.3398334 84.89 (319.2269, 20159.66)(320.2306, 4552.33) FindByMolecularFeature C20 H30 O3 6 (E)-2-Butenyl-4-methyl-threonine +6.1094995 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=56.90, db=56.90, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +6.1094995 + 187.121 6.1094995 56.9 C12029 (188.1278, 2777.1)(189.1277, 764.32)(190.1322, 973.32) FindByMolecularFeature C9 H17 N O3 6 (E)-2-Butenyl-4-methyl-threonine +6.633 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=42.99, db=42.99, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +6.633 + 187.1209 6.633 42.99 C12029 (188.1282, 8251.65)(189.1264, 2947.68) FindByMolecularFeature C9 H17 N O3 6 (S)-b-amino-isobutyric acid (S)-b-amino-isobutyric acid [ C4 H9 N O2, overall=84.81, db=84.81, Lipid ID=LMFA01100050, KEGG ID=C03284, METLIN ID=45884 ] (S)-b-amino-isobutyric acid + 103.0633 6.686333 84.81 C03284 (104.0705, 39371.89)(105.0742, 2885.6) FindByMolecularFeature C4 H9 N O2 6 LMFA01100050 ?-PHENYL-gamma-Aminobutyric Acid ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=84.14, db=84.14, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid + 179.0949 6.1443334 84.14 (180.1021, 14063.97)(181.1051, 2065.53) FindByMolecularFeature C10 H13 N O2 6 1,2-Didecanoyl-sn-glycerol 1,2-Didecanoyl-sn-glycerol [ C23 H44 O5, overall=49.47, db=49.47, CAS ID=60514-49-0, KEGG ID=C03199, METLIN ID=63008 ] 60514-49-0 1,2-Didecanoyl-sn-glycerol + 417.3437 1.1273333 49.47 C03199 (418.351, 2482.58)(419.3527, 1074.39) FindByMolecularFeature C23 H44 O5 6 1,5-Naphthalenediamine 1,5-Naphthalenediamine [ C10 H10 N2, overall=73.90, db=73.90, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ] 2243-62-1 1,5-Naphthalenediamine + 180.0653 3.106 73.9 C19463 (181.0726, 12151.66)(182.079, 1214.71)(183.0789, 937.3) FindByMolecularFeature C10 H10 N2 6 1057.2736@1.0325 1057.2736@1.0325 + 1057.2736 1.0325 (1058.2755, 2162.43)(1059.2655, 1763.44)(1060.2627, 1560.8) FindByMolecularFeature 6 109.0012@7.2990003 109.0012@7.2990003 + 109.0012 7.2990003 (110.0085, 5151.94)(111.0105, 1257.83)(112.0056, 1192.82) FindByMolecularFeature 6 10-nitro,9Z,12Z-octadecadienoic acid 10-nitro,9Z,12Z-octadecadienoic acid [ C18 H31 N O4, overall=42.31, db=42.31, Lipid ID=LMFA01120001, METLIN ID=74885, HMP ID=HMDB05049 ] 10-nitro,9Z,12Z-octadecadienoic acid + 325.2259 1.1110001 42.31 (348.2092, 1010.17)(326.2331, 4524.88)(327.2423, 1629.46) FindByMolecularFeature C18 H31 N O4 6 HMDB05049 LMFA01120001 11?-Prostaglandin F1? 11?-Prostaglandin F1? [ C20 H36 O5, overall=60.81, db=60.81, CAS ID=37785-86-7, METLIN ID=45616 ] 37785-86-7 11?-Prostaglandin F1? + 373.2831 1.0796667 60.81 (374.2904, 5892.34)(375.2908, 1602.52)(376.2877, 903.16) FindByMolecularFeature C20 H36 O5 6 12,13-DiHOME 12,13-DiHOME [ C18 H34 O4, overall=81.23, db=81.23, Lipid ID=LMFA01050351, KEGG ID=C14829, METLIN ID=35698 ] 12,13-DiHOME + 336.2279 1.1501666 81.23 C14829 (337.2347, 18988.09)(338.2386, 4560.17) FindByMolecularFeature C18 H34 O4 6 LMFA01050351 17beta-Methylestra-1,3,5(10)-trien-3-ol 17beta-Methylestra-1,3,5(10)-trien-3-ol [ C19 H26 O, overall=79.33, db=79.33, KEGG ID=C15020, METLIN ID=70515 ] 17beta-Methylestra-1,3,5(10)-trien-3-ol + 292.1791 1.4894999 79.33 C15020 (293.1864, 9222.24)(294.1908, 2220.28)(295.1957, 945.86) FindByMolecularFeature C19 H26 O 6 1-Methylhypoxanthine +3.0830002 1-Methylhypoxanthine [ C6 H6 N4 O, overall=55.73, db=55.73, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine +3.0830002 + 150.0546 3.0830002 55.73 (151.0616, 2882.88)(152.0709, 535.58)(153.0664, 417.43) FindByMolecularFeature C6 H6 N4 O 6 1-Pyrroline 1-Pyrroline [ C4 H7 N, overall=45.75, db=45.75, CAS ID=5724-81-2, KEGG ID=C15668, METLIN ID=71009 ] 5724-81-2 1-Pyrroline + 69.0576 5.418667 45.75 C15668 (70.0649, 5555.82)(71.0622, 970.86) FindByMolecularFeature C4 H7 N 6 2,4-Diamino-6,7-dimethoxyquinazoline +2.3823335 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=92.13, db=92.13, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +2.3823335 + 220.0952 2.3823335 92.13 (221.1024, 48978.11)(222.1062, 4851.47)(223.1069, 1152.64)(238.13, 2398.16) FindByMolecularFeature C10 H12 N4 O2 6 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=53.70, db=53.70, Lipid ID=LMST03020141, METLIN ID=42080 ] 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol + 453.3452 1.6891667 53.7 (454.3524, 4583.67)(455.3568, 1609.38) FindByMolecularFeature C27 H42 F2 O2 6 LMST03020141 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +1.8376665 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol [ C27 H42 F2 O2, overall=74.69, db=74.69, Lipid ID=LMST03020141, METLIN ID=42080 ] 24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol +1.8376665 + 453.3454 1.8376665 74.69 (454.3527, 23999.0)(455.3554, 6681.15)(456.3586, 1828.54) FindByMolecularFeature C27 H42 F2 O2 6 LMST03020141 26-Hydroxybrassinolide +1.3845 26-Hydroxybrassinolide [ C28 H48 O7, overall=63.66, db=63.66, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide +1.3845 + 496.3398 1.3845 63.66 C19874 (519.331, 1160.16)(520.3346, 384.05)(497.3478, 3977.23)(498.3509, 617.75)(499.3586, 808.42) FindByMolecularFeature C28 H48 O7 6 27-Norcholestanehexol 27-Norcholestanehexol [ C26 H46 O6, overall=47.49, db=47.49, Lipid ID=LMST04020029, METLIN ID=57911 ] 27-Norcholestanehexol + 454.3283 1.2340001 47.49 (477.3189, 1825.16)(455.3343, 1644.75)(456.3259, 662.27)(457.3319, 710.13)(472.3634, 728.4) FindByMolecularFeature C26 H46 O6 6 LMST04020029 2-amino-8-oxo-9,10-epoxy-decanoic acid 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=75.42, db=75.42, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid + 215.1161 1.656 75.42 C12027 (238.1058, 529.08)(216.1231, 10787.78)(217.1218, 1465.54) FindByMolecularFeature C10 H17 N O4 6 2-Methylindoline 2-Methylindoline [ C9 H11 N, overall=88.07, db=88.07, CAS ID=6872-06-6, METLIN ID=812 ] 6/6/6872 2-Methylindoline + 155.0697 6.2879996 88.07 (156.0774, 24948.58)(157.0857, 2254.16)(158.0888, 240.67) FindByMolecularFeature C9 H11 N 6 2-oxo-tetradecanoic acid 2-oxo-tetradecanoic acid [ C14 H26 O3, overall=39.80, db=39.80, METLIN ID=35788 ] 2-oxo-tetradecanoic acid + 242.1887 1.2528332 39.8 (265.1756, 1093.4)(507.3665, 2141.62)(508.3663, 819.05)(509.3748, 742.26)(243.1961, 2615.26)(244.1924, 1232.92) FindByMolecularFeature C14 H26 O3 6 3-Dehydrocarnitine +6.185 3-Dehydrocarnitine [ C7 H14 N O3, overall=78.10, db=78.10, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +6.185 + 159.0901 6.185 78.1 C02636 (182.0818, 4963.15)(160.0974, 8931.79)(161.0995, 1134.15) FindByMolecularFeature C7 H14 N O3 6 3'-dihydroxyflurbiprofen 3'-dihydroxyflurbiprofen [ C15 H13 F O3, overall=59.11, db=59.11, CAS ID=80685-21-8, METLIN ID=2927 ] 80685-21-8 3'-dihydroxyflurbiprofen + 260.0879 2.4088333 59.11 (261.0949, 14401.16)(262.0984, 1683.55) FindByMolecularFeature C15 H13 F O3 6 4,8 dimethylnonanoyl carnitine 4,8 dimethylnonanoyl carnitine [ C18 H36 N O4, overall=46.13, db=46.13, METLIN ID=58362, HMP ID=HMDB06202 ] 4,8 dimethylnonanoyl carnitine + 329.2558 1.1476666 46.13 (352.2458, 2581.03)(330.2632, 4072.01)(659.5208, 1216.45) FindByMolecularFeature C18 H36 N O4 6 HMDB06202 415.7616@5.9366665 415.7616@5.9366665 + 415.7616 5.9366665 (416.769, 57677.78)(417.7719, 3807.6) FindByMolecularFeature 6 459.7881@6.200833 459.7881@6.200833 + 459.7881 6.200833 (460.7954, 97428.52)(461.7985, 7722.83) FindByMolecularFeature 6 481.8011@6.315333 481.8011@6.315333 + 481.8011 6.315333 (482.8083, 86038.67)(483.8111, 6530.97)(484.8286, 781.17) FindByMolecularFeature 6 4-Dimethylamino-L-phenylalanine +4.039667 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=73.35, db=73.35, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +4.039667 + 208.1215 4.039667 73.35 C18619 (209.1288, 7823.51)(210.1314, 1645.05) FindByMolecularFeature C11 H16 N2 O2 6 4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide 4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide [ C18 H26 O8, overall=77.94, db=77.94, CAS ID=115005-78-2, METLIN ID=2157 ] 115005-78-2 4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide + 392.1446 2.4141667 77.94 (393.1519, 4497.04)(394.1564, 1105.14) FindByMolecularFeature C18 H26 O8 6 503.8142@6.4303336 503.8142@6.4303336 + 503.8142 6.4303336 (504.8214, 70619.73)(505.824, 6487.92) FindByMolecularFeature 6 517.8115@6.4086666 517.8115@6.4086666 + 517.8115 6.4086666 (518.8188, 16105.46)(519.8215, 1442.87) FindByMolecularFeature 6 517.8116@6.3291664 517.8116@6.3291664 + 517.8116 6.3291664 (518.819, 16493.24)(519.8221, 1881.98) FindByMolecularFeature 6 530.8195@6.3286667 530.8195@6.3286667 + 530.8195 6.3286667 (531.8268, 6067.66)(532.8309, 1219.78) FindByMolecularFeature 6 535.1578@1.0271666 535.1578@1.0271666 + 535.1578 1.0271666 (536.1655, 107594.0)(537.1657, 57281.13)(538.1528, 79656.52) FindByMolecularFeature 6 547.8405@6.6576667 547.8405@6.6576667 + 547.8405 6.6576667 (548.8477, 36566.08)(549.8498, 3938.42) FindByMolecularFeature 6 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.8381667 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=99.82, db=99.82, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.8381667 + 354.2555 1.8381667 99.82 (355.2631, 71280.41)(356.2665, 19109.55)(357.27, 3104.32) FindByMolecularFeature C24 H34 O2 6 LMST04010327 5-Hydroxy-3,4-dihydrocarbostyryl +3.5035 5-Hydroxy-3,4-dihydrocarbostyryl [ C9 H9 N O2, overall=68.51, db=68.51, CAS ID=30389-33-4, METLIN ID=1550 ] 30389-33-4 5-Hydroxy-3,4-dihydrocarbostyryl +3.5035 + 163.0643 3.5035 68.51 (164.0716, 4856.63)(165.0739, 881.52) FindByMolecularFeature C9 H9 N O2 6 605.8639@6.8696666 605.8639@6.8696666 + 605.8639 6.8696666 (606.8714, 27195.46)(607.8737, 1983.31)(608.8616, 571.99) FindByMolecularFeature 6 666.1688@1.02 666.1688@1.02 + 666.1688 1.02 (667.1775, 2432.21)(668.1785, 1444.5)(669.1683, 1895.68)(684.203, 103095.5)(685.2039, 67286.45)(686.188, 191546.53)(687.1868, 121482.21)(688.1836, 93891.59) FindByMolecularFeature 6 710.0619@2.2053335 710.0619@2.2053335 + 710.0619 2.2053335 (711.0692, 5409.88)(712.0675, 992.01)(713.0665, 6890.91)(714.0653, 1148.65) FindByMolecularFeature 6 791.6634@1.0201666 791.6634@1.0201666 + 791.6634 1.0201666 (792.6714, 3304.0)(793.6737, 1654.81)(794.6868, 3674.59)(795.6898, 1868.49)(796.699, 1091.08)(809.6902, 786.61)(810.709, 713.54) FindByMolecularFeature 6 7-Oxoheptanoic acid +7.3506665 7-Oxoheptanoic acid [ C7 H12 O3, overall=75.17, db=75.17, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +7.3506665 + 161.1056 7.3506665 75.17 C16590 (162.1128, 13506.08)(163.1192, 1378.16) FindByMolecularFeature C7 H12 O3 6 871.825@5.6954994 871.825@5.6954994 + 871.825 5.6954994 (872.8323, 4124.14)(873.8338, 1402.1) FindByMolecularFeature 6 8-Epiiridotrial glucoside 8-Epiiridotrial glucoside [ C16 H24 O8, overall=50.35, db=50.35, KEGG ID=C11652, METLIN ID=41168 ] 8-Epiiridotrial glucoside + 361.1765 1.0958334 50.35 C11652 (362.1831, 3108.29)(363.1821, 1112.42) FindByMolecularFeature C16 H24 O8 6 8-Hydroxyadenine +2.9486666 8-Hydroxyadenine [ C5 H5 N5 O, overall=53.29, db=53.29, CAS ID=21149-26-8, METLIN ID=5527, HMP ID=HMDB00542 ] 21149-26-8 8-Hydroxyadenine +2.9486666 + 151.0509 2.9486666 53.29 (152.0585, 4906.61)(153.0633, 865.58)(154.0507, 1444.45) FindByMolecularFeature C5 H5 N5 O 6 HMDB00542 8-methylcaffeine +1.7191664 8-methylcaffeine [ C9 H12 N4 O2, overall=76.77, db=76.77, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +1.7191664 + 230.0775 1.7191664 76.77 (231.0848, 5668.27)(232.0896, 883.76) FindByMolecularFeature C9 H12 N4 O2 6 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid [ C20 H38 O5, overall=77.14, db=77.14, METLIN ID=35499 ] 9,13-dihydroxy-12-ethoxy-10-octadecenoic acid + 358.2715 1.1801666 77.14 (381.2606, 4555.86)(382.2634, 1245.03)(359.2798, 2732.1)(360.2765, 886.39)(361.2739, 907.22) FindByMolecularFeature C20 H38 O5 6 9Z-Heptadecenal 9Z-Heptadecenal [ C17 H32 O, overall=81.88, db=81.88, Lipid ID=LMFA06000228, METLIN ID=46515 ] 9Z-Heptadecenal + 252.2455 1.0836667 81.88 (253.2508, 1339.47)(270.2797, 12015.44)(271.2826, 2765.38) FindByMolecularFeature C17 H32 O 6 LMFA06000228 aminocaproic acid +1.2785 aminocaproic acid [ C6 H13 N O2, overall=61.74, db=61.74, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ] 60-32-2 aminocaproic acid +1.2785 + 131.0947 1.2785 61.74 C02378 (132.1021, 9410.72)(133.1038, 1771.64) FindByMolecularFeature C6 H13 N O2 6 AminoDHQ AminoDHQ [ C7 H11 N O5, overall=47.60, db=47.60, CAS ID=, KEGG ID=C12109, METLIN ID=63733 ] AminoDHQ + 189.0641 6.067 47.6 C12109 (212.053, 7011.44)(190.0719, 4526.6) FindByMolecularFeature C7 H11 N O5 6 Anthopleurine Anthopleurine [ C7 H16 N O4, overall=99.07, db=99.07, CAS ID=56595-17-6, KEGG ID=C16994, METLIN ID=71488 ] 56595-17-6 Anthopleurine + 177.1003 6.625 99.07 C16994 (200.0902, 3954.34)(178.1075, 57427.02)(179.1112, 5096.71)(180.1114, 1050.9) FindByMolecularFeature C7 H16 N O4 6 Benzo[a]pyrene-trans-11,12-dihydrodiol Benzo[a]pyrene-trans-11,12-dihydrodiol [ C20 H14 O2, overall=70.06, db=70.06, CAS ID=60657-27-4, KEGG ID=C18285, METLIN ID=72129 ] 60657-27-4 Benzo[a]pyrene-trans-11,12-dihydrodiol + 308.0802 1.3666667 70.06 C18285 (309.087, 5971.39)(310.0961, 1611.94) FindByMolecularFeature C20 H14 O2 6 Biotripyrrin-b Biotripyrrin-b [ C25 H27 N3 O6, overall=74.66, db=74.66, CAS ID=158598-18-6, METLIN ID=6882, HMP ID=HMDB03324 ] 158598-18-6 Biotripyrrin-b + 465.1903 1.4241667 74.66 (466.1966, 2832.1)(467.2, 968.22) FindByMolecularFeature C25 H27 N3 O6 6 HMDB03324 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=69.67, db=69.67, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe + 608.3207 1.441 69.67 (609.328, 4421.8)(610.3308, 1578.6)(611.341, 997.47) FindByMolecularFeature C33 H44 N4 O7 6 C10 H14 O5 [ C10 H14 O5, overall=40.78, db=0.00, mfg=81.56 ] C10 H14 O5 + 214.0847 1.3046665 40.78 (237.074, 1521.78)(215.0922, 5591.19)(216.0968, 867.28)(232.1183, 24143.57)(233.123, 3212.02) FindByMolecularFeature C10 H14 O5 6 C10 H21 Cl N2 O [ C10 H21 Cl N2 O, overall=23.75, db=0.00, mfg=47.50 ] C10 H21 Cl N2 O + 220.1355 1.1805 23.75 (243.1207, 608.35)(221.1433, 1843.89)(222.1542, 644.31)(223.1337, 1243.35)(238.1679, 1923.04) FindByMolecularFeature C10 H21 Cl N2 O 6 C10 H4 Cl N3 O S4 [ C10 H4 Cl N3 O S4, overall=23.81, db=0.00, mfg=47.62 ] C10 H4 Cl N3 O S4 + 344.8899 6.0488334 23.81 (345.8973, 2347.09)(346.8948, 1011.57)(362.9264, 2866.33) FindByMolecularFeature C10 H4 Cl N3 O S4 6 C11 H15 N3 O3 [ C11 H15 N3 O3, overall=42.25, db=0.00, mfg=84.50 ] C11 H15 N3 O3 + 237.1125 4.081667 42.25 (238.1193, 4017.48)(255.1459, 6283.28)(256.149, 800.08) FindByMolecularFeature C11 H15 N3 O3 6 C11 H19 N5 O2 +6.490333 [ C11 H19 N5 O2, overall=42.40, db=0.00, mfg=84.79 ] C11 H19 N5 O2 +6.490333 + 253.1541 6.490333 42.4 (254.1615, 7000.15)(255.1651, 912.21) FindByMolecularFeature C11 H19 N5 O2 6 C11 H23 N O4 [ C11 H23 N O4, overall=43.26, db=0.00, mfg=86.52 ] C11 H23 N O4 + 233.1628 6.235333 43.26 (489.314, 4697.69)(490.3183, 983.28)(234.1699, 27093.55)(235.1736, 3647.86) FindByMolecularFeature C11 H23 N O4 6 C12 H19 N3 O3 [ C12 H19 N3 O3, overall=41.26, db=0.00, mfg=82.53 ] C12 H19 N3 O3 + 253.1429 3.4308336 41.26 (276.1336, 1118.77)(254.1502, 16379.01)(255.1541, 2827.46)(271.1726, 787.34) FindByMolecularFeature C12 H19 N3 O3 6 C15 N O17 S3 [ C15 N O17 S3, overall=21.93, db=0.00, mfg=43.86 ] C15 N O17 S3 + 561.8379 6.624333 21.93 (562.8452, 26651.46)(563.8479, 2796.75)(564.8358, 601.99) FindByMolecularFeature C15 N O17 S3 6 C16 H33 N8 O4 [ C16 H33 N8 O4, overall=42.44, db=0.00, mfg=84.87 ] C16 H33 N8 O4 + 401.2621 2.7683334 42.44 (402.2694, 5201.56)(403.2724, 1095.65) FindByMolecularFeature C16 H33 N8 O4 6 C17 H47 N14 O9 [ C17 H47 N14 O9, overall=48.24, db=0.00, mfg=96.49 ] C17 H47 N14 O9 + 591.3649 6.8845005 48.24 (592.3722, 21755.46)(593.3756, 4576.26)(594.3787, 849.71) FindByMolecularFeature C17 H47 N14 O9 6 C18 H Cl2 N O3 S2 [ C18 H Cl2 N O3 S2, overall=23.81, db=0.00, mfg=47.62 ] C18 H Cl2 N O3 S2 + 412.8784 6.0051665 23.81 (413.8848, 1648.6)(430.9136, 3483.08) FindByMolecularFeature C18 H Cl2 N O3 S2 6 C18 O19 S2 [ C18 O19 S2, overall=22.55, db=0.00, mfg=45.10 ] C18 O19 S2 + 583.8508 6.7573338 22.55 (584.8582, 36487.46)(585.861, 3908.19) FindByMolecularFeature C18 O19 S2 6 C19 H28 N4 O10 S [ C19 H28 N4 O10 S, overall=46.47, db=0.00, mfg=92.94 ] C19 H28 N4 O10 S + 504.1515 2.7853334 46.47 (527.1412, 917.68)(505.1594, 8070.55)(506.1625, 1603.97)(507.165, 603.12) FindByMolecularFeature C19 H28 N4 O10 S 6 C22 H28 N S5 [ C22 H28 N S5, overall=36.63, db=0.00, mfg=73.26 ] C22 H28 N S5 + 466.0817 1.0938333 36.63 (467.0908, 2883.36)(468.0908, 1093.8)(484.1159, 5230.06)(485.1156, 2133.75)(486.1134, 1879.9) FindByMolecularFeature C22 H28 N S5 6 C22 H37 N15 O3 [ C22 H37 N15 O3, overall=39.89, db=0.00, mfg=79.77 ] C22 H37 N15 O3 + 559.3207 3.5738335 39.89 (560.3273, 3721.55)(561.3297, 1205.63) FindByMolecularFeature C22 H37 N15 O3 6 C22 H40 N11 [ C22 H40 N11, overall=37.36, db=0.00, mfg=74.73 ] C22 H40 N11 + 458.3464 1.1068333 37.36 (459.3563, 969.28)(476.3795, 2442.74)(477.3858, 760.69) FindByMolecularFeature C22 H40 N11 6 C22 H52 N26 [ C22 H52 N26, overall=39.08, db=0.00, mfg=78.15 ] C22 H52 N26 + 680.487 4.882 39.08 (681.4933, 3675.21)(682.4973, 1198.58) FindByMolecularFeature C22 H52 N26 6 C23 H3 O4 [ C23 H3 O4, overall=37.58, db=0.00, mfg=75.15 ] C23 H3 O4 + 343.0023 1.6013333 37.58 (344.0102, 4990.37)(345.0119, 1487.11) FindByMolecularFeature C23 H3 O4 6 C23 H32 [ C23 H32, overall=32.60, db=0.00, mfg=65.21 ] C23 H32 + 308.2508 1.2431667 32.6 (309.258, 9242.87)(310.2577, 3106.39) FindByMolecularFeature C23 H32 6 C23 H37 N22 [ C23 H37 N22, overall=39.13, db=0.00, mfg=78.26 ] C23 H37 N22 + 621.356 6.7304993 39.13 (622.3636, 2895.96)(623.3678, 928.55) FindByMolecularFeature C23 H37 N22 6 C25 H16 N11 O14 [ C25 H16 N11 O14, overall=36.99, db=0.00, mfg=73.98 ] C25 H16 N11 O14 + 694.0871 8.905499 36.99 (695.0944, 5008.02)(696.0979, 1658.36) FindByMolecularFeature C25 H16 N11 O14 6 C25 H40 N7 O2 [ C25 H40 N7 O2, overall=29.97, db=0.00, mfg=59.93 ] C25 H40 N7 O2 + 470.3274 1.4053334 29.97 (493.3176, 2105.37)(494.3219, 926.86)(495.3311, 3094.2)(496.3413, 568.98)(497.346, 2671.2)(471.332, 2067.72)(472.3319, 919.21)(488.357, 1601.56)(489.3615, 1423.07) FindByMolecularFeature C25 H40 N7 O2 6 C25 H53 N11 O3 [ C25 H53 N11 O3, overall=39.83, db=0.00, mfg=79.65 ] C25 H53 N11 O3 + 555.4343 1.6543335 39.83 (556.4413, 4324.3)(557.4435, 1384.14) FindByMolecularFeature C25 H53 N11 O3 6 C28 H51 Cl N5 O2 [ C28 H51 Cl N5 O2, overall=37.06, db=0.00, mfg=74.13 ] C28 H51 Cl N5 O2 + 524.3691 1.3123332 37.06 (547.3637, 1331.9)(548.3629, 738.51)(549.3547, 1512.14)(525.3767, 2467.11)(526.381, 832.82)(527.3906, 947.57)(542.4016, 1011.51) FindByMolecularFeature C28 H51 Cl N5 O2 6 C28 H52 N13 O10 [ C28 H52 N13 O10, overall=49.14, db=0.00, mfg=98.29 ] C28 H52 N13 O10 + 730.396 5.6796665 49.14 (731.4034, 14568.5)(732.4061, 5378.25)(733.4093, 1515.26) FindByMolecularFeature C28 H52 N13 O10 6 C29 H42 N O3 [ C29 H42 N O3, overall=38.13, db=0.00, mfg=76.27 ] C29 H42 N O3 + 452.3169 1.3058333 38.13 (475.3063, 1412.2)(476.3111, 464.1)(453.321, 1791.98)(454.3233, 787.06)(455.3338, 1154.85) FindByMolecularFeature C29 H42 N O3 6 C29 H49 N21 O2 [ C29 H49 N21 O2, overall=37.25, db=0.00, mfg=74.51 ] C29 H49 N21 O2 + 723.4376 9.0435 37.25 (724.4449, 4474.39)(725.4489, 1612.58) FindByMolecularFeature C29 H49 N21 O2 6 C30 H12 N3 O21 S [ C30 H12 N3 O21 S, overall=31.82, db=0.00, mfg=63.65 ] C30 H12 N3 O21 S + 781.9688 7.6703334 31.82 (782.976, 4577.35)(783.979, 1172.19) FindByMolecularFeature C30 H12 N3 O21 S 6 C30 H50 N2 S [ C30 H50 N2 S, overall=30.36, db=0.00, mfg=60.72 ] C30 H50 N2 S + 470.3718 1.3263334 30.36 (471.378, 2877.16)(472.3716, 1366.54)(473.382, 971.57) FindByMolecularFeature C30 H50 N2 S 6 C31 H32 N13 O3 [ C31 H32 N13 O3, overall=37.30, db=0.00, mfg=74.60 ] C31 H32 N13 O3 + 634.275 5.9969997 37.3 (657.2627, 4776.9)(658.2693, 1961.51)(659.28, 1587.85)(635.283, 13381.29)(636.2862, 5208.06) FindByMolecularFeature C31 H32 N13 O3 6 C32 H42 N11 O2 [ C32 H42 N11 O2, overall=37.30, db=0.00, mfg=74.60 ] C32 H42 N11 O2 + 612.3524 1.5163332 37.3 (613.3592, 4767.08)(614.3629, 1935.16) FindByMolecularFeature C32 H42 N11 O2 6 C32 H44 N4 O4 +1.4916667 [ C32 H44 N4 O4, overall=47.32, db=0.00, mfg=94.65 ] C32 H44 N4 O4 +1.4916667 + 548.3361 1.4916667 47.32 (549.3434, 7330.97)(550.3468, 2979.73)(551.3493, 334.19) FindByMolecularFeature C32 H44 N4 O4 6 C34 H25 N8 [ C34 H25 N8, overall=31.87, db=0.00, mfg=63.74 ] C34 H25 N8 + 545.2204 1.2443334 31.87 (546.2277, 2564.7)(547.2315, 1396.15) FindByMolecularFeature C34 H25 N8 6 C41 H29 N22 O S2 [ C41 H29 N22 O S2, overall=43.32, db=0.00, mfg=86.64 ] C41 H29 N22 O S2 + 909.2331 1.0131667 43.32 (910.2333, 6366.58)(911.2311, 3935.49)(912.2235, 3088.35)(913.2235, 1557.57)(927.2682, 20911.53)(928.2668, 12625.73)(929.2652, 5574.58)(930.2621, 2721.69)(931.2486, 819.98) FindByMolecularFeature C41 H29 N22 O S2 6 C42 H41 N9 O [ C42 H41 N9 O, overall=48.12, db=0.00, mfg=96.23 ] C42 H41 N9 O + 687.344 1.3354999 48.12 (710.3327, 2006.51)(688.3513, 9460.94)(689.355, 4711.34)(690.355, 1374.22) FindByMolecularFeature C42 H41 N9 O 6 C45 H26 N20 O2 S [ C45 H26 N20 O2 S, overall=28.55, db=0.00, mfg=57.10 ] C45 H26 N20 O2 S + 910.228 1.0128334 28.55 (911.2353, 10665.65)(912.2292, 7249.61)(913.2261, 3337.58) FindByMolecularFeature C45 H26 N20 O2 S 6 C48 H80 O10 +1.8385 [ C48 H80 O10, overall=49.77, db=0.00, mfg=99.55 ] C48 H80 O10 +1.8385 + 816.5756 1.8385 49.77 (839.5641, 11581.08)(840.5679, 5469.87)(841.5734, 1903.74)(817.5831, 310495.06)(818.5863, 166849.81)(819.589, 48751.39)(820.5918, 11723.48)(821.5932, 2081.02)(834.609, 81900.63)(835.6123, 41863.88)(836.6148, 13025.13)(837.6182, 2646.68) FindByMolecularFeature C48 H80 O10 6 C5 H2 N2 O4 S [ C5 H2 N2 O4 S, overall=46.71, db=0.00, mfg=93.42 ] C5 H2 N2 O4 S + 185.9739 6.854666 46.71 (186.981, 5807.72)(187.9823, 480.62)(188.9788, 552.06) FindByMolecularFeature C5 H2 N2 O4 S 6 C5 H7 N O [ C5 H7 N O, overall=38.10, db=0.00, mfg=76.20 ] C5 H7 N O + 97.0525 6.7260003 38.1 (98.0598, 8192.63)(99.0593, 966.03)(115.0863, 32811.71)(116.0862, 2871.56) FindByMolecularFeature C5 H7 N O 6 C51 H36 N17 O2 S2 [ C51 H36 N17 O2 S2, overall=37.46, db=0.00, mfg=74.92 ] C51 H36 N17 O2 S2 + 982.27 1.0265001 37.46 (983.2756, 16528.8)(984.2731, 11028.23)(985.2729, 5106.15) FindByMolecularFeature C51 H36 N17 O2 S2 6 C55 H61 N9 O2 [ C55 H61 N9 O2, overall=44.31, db=0.00, mfg=88.62 ] C55 H61 N9 O2 + 879.495 1.2735 44.31 (902.4958, 1457.24)(903.5013, 783.83)(880.5033, 4650.41)(881.5049, 3486.01)(882.509, 992.32) FindByMolecularFeature C55 H61 N9 O2 6 C57 H67 N O10 [ C57 H67 N O10, overall=49.90, db=0.00, mfg=99.80 ] C57 H67 N O10 + 925.4762 1.0381666 49.9 (926.4835, 47234.8)(927.4867, 29953.59)(928.4898, 10573.83)(929.4931, 2520.41)(930.4968, 346.43) FindByMolecularFeature C57 H67 N O10 6 C6 H16 N O4 [ C6 H16 N O4, overall=41.97, db=0.00, mfg=83.94 ] C6 H16 N O4 + 166.1083 6.318333 41.97 (167.1156, 64029.12)(168.1191, 6258.85)(184.1446, 2572.65) FindByMolecularFeature C6 H16 N O4 6 C9 H16 N2 O2 [ C9 H16 N2 O2, overall=36.17, db=0.00, mfg=72.34 ] C9 H16 N2 O2 + 184.1214 2.0436666 36.17 (207.1097, 742.85)(185.1287, 8970.83)(186.1349, 1317.07) FindByMolecularFeature C9 H16 N2 O2 6 C9 H21 N O7 [ C9 H21 N O7, overall=49.36, db=0.00, mfg=98.71 ] C9 H21 N O7 + 255.1324 2.3828335 49.36 (256.1396, 82725.09)(257.1428, 9124.76)(258.1454, 1860.25) FindByMolecularFeature C9 H21 N O7 6 Capryloylglycine Capryloylglycine [ C10 H19 N O3, overall=84.38, db=84.38, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ] 14246-53-8 Capryloylglycine + 201.1369 1.4633335 84.38 (224.1274, 1058.96)(202.144, 22827.91)(203.1472, 3315.36) FindByMolecularFeature C10 H19 N O3 6 HMDB00832 Cassaidine +1.4556667 Cassaidine [ C24 H41 N O4, overall=69.60, db=69.60, CAS ID=26296-41-3, KEGG ID=C08669, METLIN ID=67104 ] 26296-41-3 Cassaidine +1.4556667 + 407.3035 1.4556667 69.6 C08669 (430.2873, 968.75)(408.3108, 5229.16)(409.3135, 1949.05) FindByMolecularFeature C24 H41 N O4 6 cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside +2.3913333 cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside [ C33 H54 O6, overall=70.30, db=70.30, Lipid ID=LMST01010348, METLIN ID=83949 ] cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside +2.3913333 + 546.3925 2.3913333 70.3 (547.3998, 2662.66)(548.402, 1122.26) FindByMolecularFeature C33 H54 O6 6 LMST01010348 Cimicifugoside Cimicifugoside [ C37 H54 O11, overall=46.67, db=46.67, CAS ID=66176-93-0, KEGG ID=C08935, METLIN ID=67283 ] 66176-93-0 Cimicifugoside + 691.3987 5.566 46.67 C08935 (692.4054, 4306.68)(693.4087, 1601.27) FindByMolecularFeature C37 H54 O11 6 cis-Zeatin +5.3156667 cis-Zeatin [ C10 H13 N5 O, overall=83.17, db=83.17, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +5.3156667 + 219.1124 5.3156667 83.17 C15545 (220.1196, 13683.6)(221.1236, 1806.78) FindByMolecularFeature C10 H13 N5 O 6 Cyclopropanecarboxylate Cyclopropanecarboxylate [ C4 H6 O2, overall=83.81, db=83.81, CAS ID=1759-53-1, KEGG ID=C16267, METLIN ID=71167 ] 1759-53-1 Cyclopropanecarboxylate + 103.0633 6.852667 83.81 C16267 (104.0706, 12991.69)(105.0736, 1071.0) FindByMolecularFeature C4 H6 O2 6 Cys Lys Asn Cys Lys Asn [ C13 H25 N5 O5 S, overall=69.23, db=69.23, METLIN ID=22812 ] Cys Lys Asn + 385.1399 2.9153335 69.23 (386.1469, 6090.66)(387.1477, 1462.46)(388.1585, 915.39) FindByMolecularFeature C13 H25 N5 O5 S 6 d-Dethiobiotin +6.8815002 d-Dethiobiotin [ C10 H18 N2 O3, overall=76.80, db=76.80, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ] 533-48-2 d-Dethiobiotin +6.8815002 + 214.1318 6.8815002 76.8 C01909 (215.139, 10082.37)(216.1427, 1838.87) FindByMolecularFeature C10 H18 N2 O3 6 HMDB03581 d-Dethiobiotin +7.7555003 d-Dethiobiotin [ C10 H18 N2 O3, overall=85.58, db=85.58, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ] 533-48-2 d-Dethiobiotin +7.7555003 + 214.1319 7.7555003 85.58 C01909 (215.1391, 16839.59)(216.1428, 2271.66) FindByMolecularFeature C10 H18 N2 O3 6 HMDB03581 Dihydroxycarteolol M2 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=77.19, db=77.19, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 + 324.1687 2.098 77.19 (325.176, 7501.27)(326.1784, 1840.87) FindByMolecularFeature C16 H24 N2 O5 6 Dinoflagellate luciferin Dinoflagellate luciferin [ C33 H40 N4 O6, overall=72.42, db=72.42, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin + 588.2935 1.0949999 72.42 C19704 (589.3008, 6311.29)(590.3057, 2318.71) FindByMolecularFeature C33 H40 N4 O6 6 Erybraedin E Erybraedin E [ C22 H20 O4, overall=78.56, db=78.56, Lipid ID=LMPK12070010, METLIN ID=48099 ] Erybraedin E + 348.1355 1.4985 78.56 (349.1428, 5080.43)(350.1453, 1385.94) FindByMolecularFeature C22 H20 O4 6 LMPK12070010 Fenuron +4.7846665 Fenuron [ C9 H12 N2 O, overall=96.80, db=96.80, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron +4.7846665 + 181.1216 4.7846665 96.8 C11224 (182.1289, 52286.99)(183.1328, 5457.03)(184.135, 909.19) FindByMolecularFeature C9 H12 N2 O 6 Feruloylagmatine Feruloylagmatine [ C15 H22 N4 O3, overall=82.24, db=82.24, KEGG ID=C18325, METLIN ID=72156 ] Feruloylagmatine + 306.1692 4.715667 82.24 C18325 (307.1765, 4502.21)(308.18, 979.69) FindByMolecularFeature C15 H22 N4 O3 6 Furanodienone Furanodienone [ C15 H18 O2, overall=62.51, db=62.51, CAS ID=24268-41-5, KEGG ID=C16960, METLIN ID=71463 ] 24268-41-5 Furanodienone + 252.1122 1.5523334 62.51 C16960 (253.1201, 5460.62)(254.1201, 845.2)(255.1227, 717.78) FindByMolecularFeature C15 H18 O2 6 Gabaculine +6.205666 Gabaculine [ C7 H9 N O2, overall=86.36, db=86.36, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +6.205666 + 139.0633 6.205666 86.36 C12110 (162.0496, 1027.04)(140.0706, 18878.89)(141.0727, 1468.78) FindByMolecularFeature C7 H9 N O2 6 Gentamicin C1a Gentamicin C1a [ C19 H39 N5 O7, overall=94.81, db=94.81, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a + 471.2678 3.337333 94.81 C00908 (472.2751, 14821.95)(473.2794, 3603.31)(474.2802, 658.34) FindByMolecularFeature C19 H39 N5 O7 6 Gln Ile Glu Gln Ile Glu [ C16 H28 N4 O7, overall=77.83, db=77.83, METLIN ID=18716 ] Gln Ile Glu + 410.1761 5.7173333 77.83 (411.1834, 8912.86)(412.1867, 1814.8) FindByMolecularFeature C16 H28 N4 O7 6 Halaminol A +3.7841666 Halaminol A [ C14 H29 N O, overall=85.02, db=85.02, Lipid ID=LMSP01080034, METLIN ID=53934 ] Halaminol A +3.7841666 + 227.2249 3.7841666 85.02 (228.2324, 8689.24)(229.2356, 1117.34) FindByMolecularFeature C14 H29 N O 6 LMSP01080034 Harzianopyridone +7.529 Harzianopyridone [ C14 H19 N O5, overall=83.41, db=83.41, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +7.529 + 298.1527 7.529 83.41 C10150 (299.1603, 4877.71)(300.1638, 935.0) FindByMolecularFeature C14 H19 N O5 6 Hippurin-1 Hippurin-1 [ C30 H48 O7, overall=42.07, db=42.07, Lipid ID=LMST01090003, METLIN ID=84246 ] Hippurin-1 + 520.339 1.337 42.07 (543.3242, 725.6)(521.3509, 1404.55)(522.3509, 590.29)(523.3609, 1208.96)(538.3721, 1498.66) FindByMolecularFeature C30 H48 O7 6 LMST01090003 His Lys Met His Lys Met [ C17 H30 N6 O4 S, overall=89.33, db=89.33, METLIN ID=16754 ] His Lys Met + 436.1864 1.1183333 89.33 (437.1938, 7117.3)(438.1979, 1846.47)(439.1968, 750.75) FindByMolecularFeature C17 H30 N6 O4 S 6 His Pro +6.0646667 His Pro [ C11 H16 N4 O3, overall=58.80, db=58.80, METLIN ID=23935 ] His Pro +6.0646667 + 274.1032 6.0646667 58.8 (275.1105, 5748.5)(276.115, 1623.08) FindByMolecularFeature C11 H16 N4 O3 6 Homaline Homaline [ C30 H42 N4 O2, overall=57.99, db=57.99, CAS ID=20410-93-9, KEGG ID=C10599, METLIN ID=68419 ] 20410-93-9 Homaline + 512.3131 7.5955005 57.99 C10599 (513.3206, 11604.93)(514.3252, 682.07) FindByMolecularFeature C30 H42 N4 O2 6 Isoquinoline N-oxide Isoquinoline N-oxide [ C9 H7 N O, overall=93.06, db=93.06, CAS ID=1532-72-5, METLIN ID=4111 ] 1532-72-5 Isoquinoline N-oxide + 145.0528 1.4036669 93.06 (146.0601, 46289.01)(147.0634, 5438.45)(148.0738, 1308.23) FindByMolecularFeature C9 H7 N O 6 I-Urobilin +2.2350001 I-Urobilin [ C33 H42 N4 O6, overall=68.70, db=68.70, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +2.2350001 + 590.3097 2.2350001 68.7 C05794 (591.317, 3578.62)(592.3205, 1605.06) FindByMolecularFeature C33 H42 N4 O6 6 HMDB04160 Kanakugiol Kanakugiol [ C19 H20 O6, overall=55.12, db=55.12, Lipid ID=LMPK12120362, METLIN ID=52165 ] Kanakugiol + 344.1235 3.8726666 55.12 (367.1125, 1293.22)(345.131, 2582.13)(346.1339, 807.58) FindByMolecularFeature C19 H20 O6 6 LMPK12120362 Kurilensoside G Kurilensoside G [ C32 H54 O10, overall=71.30, db=71.30, Lipid ID=LMST05050016, METLIN ID=84936 ] Kurilensoside G + 598.3726 6.8348336 71.3 (599.3799, 3091.06)(600.3825, 1193.78) FindByMolecularFeature C32 H54 O10 6 LMST05050016 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.785834 L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=85.07, db=85.07, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.785834 + 225.1005 6.785834 85.07 (226.1075, 6496.1)(227.1108, 978.54)(243.1342, 2302.76) FindByMolecularFeature C11 H15 N O4 6 L-Adrenaline +1.8383332 L-Adrenaline [ C9 H13 N O3, overall=66.16, db=66.16, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +1.8383332 + 183.0899 1.8383332 66.16 C00788 (184.0972, 6795.75)(185.0993, 1420.32)(201.122, 929.96) FindByMolecularFeature C9 H13 N O3 6 Lanceotoxin B Lanceotoxin B [ C32 H44 O11, overall=57.33, db=57.33, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B + 604.2892 1.4191666 57.33 C08873 (627.277, 745.44)(605.2965, 9982.65)(606.2997, 4334.98)(607.3106, 3175.79) FindByMolecularFeature C32 H44 O11 6 L-Homotyrosine +6.0679994 L-Homotyrosine [ C10 H13 N O3, overall=59.52, db=59.52, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +6.0679994 + 195.0902 6.0679994 59.52 C18622 (196.0973, 8562.92)(197.0962, 1862.24)(213.1264, 1822.7) FindByMolecularFeature C10 H13 N O3 6 L-prolyl-L-glycine +5.375 L-prolyl-L-glycine [ C7 H12 N2 O3, overall=87.28, db=87.28, METLIN ID=62025, HMP ID=HMDB11178 ] L-prolyl-L-glycine +5.375 + 172.0848 5.375 87.28 (195.0741, 7456.55)(173.0921, 60245.08)(174.0954, 5433.88) FindByMolecularFeature C7 H12 N2 O3 6 HMDB11178 Lupanyl Acid Lupanyl Acid [ C14 H24 N2 O2, overall=61.19, db=61.19, CAS ID=, METLIN ID=44429 ] Lupanyl Acid + 252.1839 6.015 61.19 (253.1912, 2681.03)(254.1935, 900.51) FindByMolecularFeature C14 H24 N2 O2 6 MEGA MEGA [ C19 H23 N3 O2, overall=46.25, db=46.25, KEGG ID=C11483, METLIN ID=69059 ] MEGA + 325.179 1.5701666 46.25 C11483 (348.1676, 600.55)(326.1874, 1587.9)(343.2122, 4421.47) FindByMolecularFeature C19 H23 N3 O2 6 Met Ala Met Ala [ C8 H16 N2 O3 S, overall=50.51, db=50.51, METLIN ID=23949 ] Met Ala + 237.1135 1.3128333 50.51 (238.1208, 4840.14)(239.1224, 1502.99) FindByMolecularFeature C8 H16 N2 O3 S 6 Metalaxyl +6.3266664 Metalaxyl [ C15 H21 N O4, overall=65.49, db=65.49, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +6.3266664 + 296.1738 6.3266664 65.49 C10947 (297.1811, 6280.34)(298.1845, 1930.77) FindByMolecularFeature C15 H21 N O4 6 Metamitron Metamitron [ C10 H10 N4 O, overall=90.25, db=90.25, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron + 202.0846 2.3843334 90.25 C10930 (203.0921, 9290.5)(204.0945, 1348.3)(205.0967, 530.76) FindByMolecularFeature C10 H10 N4 O 6 Methylenediurea Methylenediurea [ C3 H8 N4 O2, overall=61.86, db=61.86, KEGG ID=C06381, METLIN ID=66388 ] Methylenediurea + 132.0651 3.5649998 61.86 C06381 (155.0544, 3220.51)(156.0661, 845.29)(133.0721, 6144.07)(134.0766, 801.72) FindByMolecularFeature C3 H8 N4 O2 6 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=66.31, db=66.31, 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, + 524.2106 1.182 66.31 (525.2173, 8548.34)(526.2198, 3696.09)(527.2222, 1002.9) FindByMolecularFeature C27 H32 F6 O2 6 LMST03020077 N-Acetyl-DL-methionine N-Acetyl-DL-methionine [ C7 H13 N O3 S, overall=77.44, db=77.44, CAS ID=1115-47-5, METLIN ID=62466, HMP ID=HMDB11745 ] 1115-47-5 N-Acetyl-DL-methionine + 191.062 2.0216665 77.44 (192.0693, 7268.84)(193.0715, 590.78) FindByMolecularFeature C7 H13 N O3 S 6 HMDB11745 N-isovalerylglycine +6.6409993 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 +6.6409993 + 159.0901 6.6409993 80.16 (160.0971, 15302.13)(161.1005, 1985.71) FindByMolecularFeature C7 H13 N O3 6 N-Nitrosodi-n-butylamine N-Nitrosodi-n-butylamine [ C8 H18 N2 O, overall=87.18, db=87.18, CAS ID=924-16-3, KEGG ID=C19277, METLIN ID=72995 ] 924-16-3 N-Nitrosodi-n-butylamine + 158.1418 5.7596664 87.18 C19277 (181.1321, 1548.41)(159.1493, 31701.38)(160.1526, 3356.44) FindByMolecularFeature C8 H18 N2 O 6 Nordihydrocodeine Nordihydrocodeine [ C17 H21 N O3, overall=60.83, db=60.83, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine + 287.152 1.1673334 60.83 (288.1593, 6176.76)(289.1678, 1232.23)(290.1693, 810.95) FindByMolecularFeature C17 H21 N O3 6 Otonecine +2.2245 Otonecine [ C9 H15 N O3, overall=69.23, db=69.23, CAS ID=6887-34-9, KEGG ID=C10356, METLIN ID=68272 ] 6887-34-9 Otonecine +2.2245 + 185.1052 2.2245 69.23 C10356 (186.1125, 8617.69)(187.1147, 1684.1) FindByMolecularFeature C9 H15 N O3 6 Perindoprilat lactam A +1.43 Perindoprilat lactam A [ C17 H26 N2 O4, overall=65.26, db=65.26, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +1.43 + 322.1893 1.43 65.26 (323.1965, 4215.97)(324.1984, 1135.82)(325.1998, 1239.63) FindByMolecularFeature C17 H26 N2 O4 6 PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) [ C46 H83 O9 P, overall=52.87, db=52.87, Lipid ID=LMGP04020064, METLIN ID=79875 ] PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z)) + 810.5825 1.3355001 52.87 (833.5729, 1076.99)(811.5907, 4354.21)(812.5933, 1751.05)(813.5983, 1025.95)(828.6142, 1668.74)(829.6047, 863.43)(830.6016, 713.08) FindByMolecularFeature C46 H83 O9 P 6 LMGP04020064 Phenyl glucuronide +1.3334999 Phenyl glucuronide [ C12 H14 O7, overall=81.32, db=81.32, CAS ID=17685-05-1, METLIN ID=1825 ] 17685-05-1 Phenyl glucuronide +1.3334999 + 270.0744 1.3334999 81.32 (293.0629, 854.42)(271.0821, 7426.34)(272.0847, 1160.11) FindByMolecularFeature C12 H14 O7 6 PI(22:2(13Z,16Z)/0:0) PI(22:2(13Z,16Z)/0:0) [ C31 H57 O12 P, overall=13.34, db=13.34, Lipid ID=LMGP06050023, METLIN ID=81188 ] PI(22:2(13Z,16Z)/0:0) + 652.3567 1.6891667 13.34 (675.3457, 1628.18)(653.3639, 3183.08)(654.3628, 1240.18)(655.3451, 920.41) FindByMolecularFeature C31 H57 O12 P 6 LMGP06050023 Piperidione +2.4236667 Piperidione [ C9 H15 N O2, overall=84.34, db=84.34, CAS ID=77-03-2, KEGG ID=C17730, METLIN ID=71886 ] 77-03-2 Piperidione +2.4236667 + 186.1371 2.4236667 84.34 C17730 (187.1443, 16587.8)(188.1475, 2296.91) FindByMolecularFeature C9 H15 N O2 6 Polidocanol Polidocanol [ C30 H62 O10, overall=72.64, db=72.64, CAS ID=3055-99-0, KEGG ID=C13493, METLIN ID=69582 ] 3055-99-0 Polidocanol + 599.4606 1.8218335 72.64 C13493 (600.4684, 3477.78)(601.4706, 1287.56) FindByMolecularFeature C30 H62 O10 6 Polygonolide +1.7611666 Polygonolide [ C12 H12 O4, overall=67.61, db=67.61, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide +1.7611666 + 237.1009 1.7611666 67.61 C09963 (238.1081, 4405.38)(239.1107, 1050.78) FindByMolecularFeature C12 H12 O4 6 Powelline +6.5831666 Powelline [ C17 H19 N O4, overall=69.19, db=69.19, CAS ID=7363-25-9, KEGG ID=C12163, METLIN ID=69333 ] 7363-25-9 Powelline +6.5831666 + 318.1581 6.5831666 69.19 C12163 (319.1651, 6325.44)(320.1692, 1128.59)(321.1754, 902.05) FindByMolecularFeature C17 H19 N O4 6 Procaterol +1.2671667 Procaterol [ C16 H22 N2 O3, overall=57.64, db=57.64, CAS ID=59828-07-8, METLIN ID=44346 ] 59828-07-8 Procaterol +1.2671667 + 290.1638 1.2671667 57.64 (313.1521, 989.46)(291.1714, 4231.06)(292.1727, 1493.54) FindByMolecularFeature C16 H22 N2 O3 6 Prohydrojasmon +1.1158333 Prohydrojasmon [ C15 H26 O3, overall=48.36, db=48.36, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ] 178602-66-9 Prohydrojasmon +1.1158333 + 254.1884 1.1158333 48.36 C18538 (255.196, 3117.2)(272.2224, 4662.77)(273.228, 2608.27) FindByMolecularFeature C15 H26 O3 6 Prohydrojasmon +1.1356667 Prohydrojasmon [ C15 H26 O3, overall=49.58, db=49.58, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ] 178602-66-9 Prohydrojasmon +1.1356667 + 271.2143 1.1356667 49.58 C18538 (272.2225, 5555.7)(273.2293, 2426.87)(274.2309, 882.8) FindByMolecularFeature C15 H26 O3 6 Propionyl-L-carnitine Propionyl-L-carnitine [ C10 H20 N O4, overall=65.47, db=65.47, CAS ID=20064-19-1, KEGG ID=C03017, METLIN ID=965 ] 20064-19-1 Propionyl-L-carnitine + 200.1048 1.2073334 65.47 C03017 (223.0945, 971.45)(201.1108, 3322.15)(202.1138, 883.04)(218.1394, 6421.51)(219.1431, 1484.12)(220.1389, 839.72) FindByMolecularFeature C10 H20 N O4 6 PS(19:0/0:0) +6.5103335 PS(19:0/0:0) [ C25 H50 N O9 P, overall=83.67, db=83.67, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +6.5103335 + 539.3232 6.5103335 83.67 (540.3304, 36788.18)(541.3335, 6615.98)(542.336, 770.4) FindByMolecularFeature C25 H50 N O9 P 6 LMGP03050028 Secnidazole Secnidazole [ C7 H11 N3 O3, overall=83.23, db=83.23, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole + 185.0802 3.522667 83.23 (186.0875, 15538.07)(187.0915, 1603.75) FindByMolecularFeature C7 H11 N3 O3 6 Sphingofungin E Sphingofungin E [ C21 H39 N O7, overall=71.17, db=71.17, Lipid ID=LMSP01080065, METLIN ID=53965 ] Sphingofungin E + 417.2709 1.0939999 71.17 (418.2782, 3978.95)(419.28, 818.95) FindByMolecularFeature C21 H39 N O7 6 LMSP01080065 TG(16:1(9Z)/18:0/18:1(9Z))[iso6] TG(16:1(9Z)/18:0/18:1(9Z))[iso6] [ C55 H102 O6, overall=71.44, db=71.44, Lipid ID=LMGL03010101, CAS ID=, METLIN ID=4799 ] TG(16:1(9Z)/18:0/18:1(9Z))[iso6] + 875.7933 1.1851667 71.44 (876.8002, 2315.41)(877.8051, 1444.36)(878.8098, 1044.82) FindByMolecularFeature C55 H102 O6 6 LMGL03010101 Thalsimine Thalsimine [ C38 H40 N2 O7, overall=70.66, db=70.66, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine + 636.2793 1.36 70.66 C09661 (637.2859, 6870.6)(638.2916, 2659.15)(639.2957, 884.61) FindByMolecularFeature C38 H40 N2 O7 6 Trichostatin A +1.4079999 Trichostatin A [ C17 H22 N2 O3, overall=75.04, db=75.04, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +1.4079999 + 302.1627 1.4079999 75.04 (303.1698, 7581.0)(304.1743, 1721.12)(305.1738, 1059.45) FindByMolecularFeature C17 H22 N2 O3 6 LMPK01000055 Trichostatin A +1.7003335 Trichostatin A [ C17 H22 N2 O3, overall=69.43, db=69.43, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +1.7003335 + 302.1633 1.7003335 69.43 (303.1706, 8280.59)(304.1735, 2518.21) FindByMolecularFeature C17 H22 N2 O3 6 LMPK01000055 Trinexapac-ethyl Trinexapac-ethyl [ C13 H16 O5, overall=54.72, db=54.72, CAS ID=95266-40-3, KEGG ID=C18541, METLIN ID=72347 ] 95266-40-3 Trinexapac-ethyl + 269.1265 7.087667 54.72 C18541 (270.1338, 4404.58)(271.139, 1496.52) FindByMolecularFeature C13 H16 O5 6 Tyr Leu +6.9038334 Tyr Leu [ C15 H22 N2 O4, overall=82.26, db=82.26, METLIN ID=24037 ] Tyr Leu +6.9038334 + 294.1579 6.9038334 82.26 (295.1653, 7813.06)(296.1687, 1655.92) FindByMolecularFeature C15 H22 N2 O4 6 Val Asp Gly +6.9065 Val Asp Gly [ C11 H19 N3 O6, overall=85.09, db=85.09, METLIN ID=18123 ] Val Asp Gly +6.9065 + 289.1275 6.9065 85.09 (290.1347, 15956.0)(291.1375, 2457.75) FindByMolecularFeature C11 H19 N3 O6 6 Val Tyr +6.113333 Val Tyr [ C14 H20 N2 O4, overall=86.27, db=86.27, METLIN ID=23812 ] Val Tyr +6.113333 + 297.1687 6.113333 86.27 (298.176, 7478.18)(299.1792, 1165.06) FindByMolecularFeature C14 H20 N2 O4 6 Val Val +7.144833 Val Val [ C10 H20 N2 O3, overall=75.91, db=75.91, METLIN ID=23988 ] Val Val +7.144833 + 216.1475 7.144833 75.91 (217.1547, 5805.32)(218.1571, 1085.43) FindByMolecularFeature C10 H20 N2 O3 6 V-PYRRO/NO +6.7351665 V-PYRRO/NO [ C6 H11 N3 O2, overall=82.02, db=82.02, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +6.7351665 + 157.085 6.7351665 82.02 (158.0925, 9664.57)(159.0944, 1132.6) FindByMolecularFeature C6 H11 N3 O2 6 (-)-Asbestinine 2 (-)-Asbestinine 2 [ C28 H44 O6, overall=64.41, db=64.41, METLIN ID=53662 ] (-)-Asbestinine 2 + 476.3133 1.3288 64.41 (477.3201, 2680.27)(478.3235, 1167.65)(494.3507, 683.75) FindByMolecularFeature C28 H44 O6 5 (+)-3,7(11)-Acoradiene (+)-3,7(11)-Acoradiene [ C15 H22 O, overall=63.81, db=63.81, METLIN ID=53522 ] (+)-3,7(11)-Acoradiene + 218.1678 4.0362 63.81 (459.3269, 596.68)(219.1745, 2582.73)(220.1765, 753.96) FindByMolecularFeature C15 H22 O 5 (2-Naphthyl)methanol (2-Naphthyl)methanol [ C11 H10 O, overall=38.88, db=38.88, CAS ID=1592-38-7, KEGG ID=C02909, METLIN ID=65858 ] 1592-38-7 (2-Naphthyl)methanol + 158.0756 1.6872 38.88 C02909 (159.0828, 6459.93)(160.0922, 1068.2)(176.1089, 1276.58)(317.1532, 1238.76) FindByMolecularFeature C11 H10 O 5 (S)-ATPA +7.7368 (S)-ATPA [ C10 H16 N2 O4, overall=69.59, db=69.59, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA +7.7368 + 228.1114 7.7368 69.59 C13733 (229.1187, 5562.8)(230.12, 1107.17) FindByMolecularFeature C10 H16 N2 O4 5 (S)-Piperidine-2-carboxamide +9.182401 (S)-Piperidine-2-carboxamide [ C6 H12 N2 O, overall=65.77, db=65.77, KEGG ID=C19809, METLIN ID=73373 ] (S)-Piperidine-2-carboxamide +9.182401 + 128.0948 9.182401 65.77 C19809 (129.1021, 8537.07)(130.1035, 1414.15) FindByMolecularFeature C6 H12 N2 O 5 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] [ C12 H19 N O4, overall=64.21, db=64.21, CAS ID=10461-27-5, METLIN ID=1573 ] 10461-27-5 1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino] + 258.1583 6.5546 64.21 (259.1654, 6725.11)(260.1687, 1895.92) FindByMolecularFeature C12 H19 N O4 5 1,5-Naphthalenediamine +1.5698 1,5-Naphthalenediamine [ C10 H10 N2, overall=53.65, db=53.65, CAS ID=2243-62-1, KEGG ID=C19463, METLIN ID=73157 ] 2243-62-1 1,5-Naphthalenediamine +1.5698 + 180.0654 1.5698 53.65 C19463 (181.0727, 8120.45)(182.0803, 2181.1) FindByMolecularFeature C10 H10 N2 5 10-Hydroxymorroniside 10-Hydroxymorroniside [ C17 H26 O12, overall=80.60, db=80.60, KEGG ID=C11660, METLIN ID=69148 ] 10-Hydroxymorroniside + 422.1398 5.6921997 80.6 C11660 (423.1471, 12313.41)(424.1506, 2510.73)(425.1529, 1080.96) FindByMolecularFeature C17 H26 O12 5 10-oxo-nonadecanoic acid 10-oxo-nonadecanoic acid [ C19 H36 O3, overall=38.68, db=38.68, Lipid ID=LMFA01060128, METLIN ID=74766 ] 10-oxo-nonadecanoic acid + 312.2659 1.1138 38.68 (313.2731, 2199.64)(314.2725, 1211.83) FindByMolecularFeature C19 H36 O3 5 LMFA01060128 11(S)-HEPE 11(S)-HEPE [ C20 H30 O3, overall=80.63, db=80.63, METLIN ID=45644 ] 11(S)-HEPE + 318.2192 1.1340001 80.63 (319.2265, 12191.49)(320.231, 3123.01)(336.252, 2129.55) FindByMolecularFeature C20 H30 O3 5 1131.3047@1.0552 1131.3047@1.0552 + 1131.3047 1.0552 (1132.3119, 6241.98)(1133.3112, 3435.18)(1134.3108, 1805.91)(1149.3236, 9589.3)(1150.3226, 5891.11)(1151.3195, 3695.12)(1152.3176, 1808.7) FindByMolecularFeature 5 1148.316@1.0064 1148.316@1.0064 + 1148.316 1.0064 (1149.323, 8592.91)(1150.3228, 5653.22)(1151.3193, 2646.6) FindByMolecularFeature 5 11-lauroleic acid +1.2702 11-lauroleic acid [ C12 H22 O2, overall=43.43, db=43.43, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid +1.2702 + 198.1649 1.2702 43.43 (221.1535, 1319.91)(419.3145, 1349.06)(420.3286, 802.3)(199.1702, 9298.92) FindByMolecularFeature C12 H22 O2 5 LMFA01030043 1202.326@1.1001999 1202.326@1.1001999 + 1202.326 1.1001999 (1203.3333, 2531.07)(1204.3322, 2284.18)(1205.3328, 1974.22) FindByMolecularFeature 5 13,14-dihydro-15-keto Prostaglandin J2 13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=73.81, db=73.81, METLIN ID=45147 ] 13,14-dihydro-15-keto Prostaglandin J2 + 167.1072 5.2200003 73.81 (168.1141, 4960.16)(169.1243, 848.78)(335.2231, 5416.81)(336.2281, 1099.89) FindByMolecularFeature C20 H30 O4 5 1381.7285@5.7016 1381.7285@5.7016 + 1381.7285 5.7016 (1382.7354, 3193.35)(1383.7413, 777.2) FindByMolecularFeature 5 13Z-octadecenoic acid 13Z-octadecenoic acid [ C18 H34 O2, overall=54.04, db=54.04, Lipid ID=LMFA01030290, METLIN ID=34954 ] 13Z-octadecenoic acid + 282.2567 1.0680001 54.04 (305.2488, 1465.35)(283.2627, 1748.83)(284.2637, 624.43)(565.5187, 1175.3) FindByMolecularFeature C18 H34 O2 5 LMFA01030290 14E-Octadecenal 14E-Octadecenal [ C18 H34 O, overall=40.79, db=40.79, Lipid ID=LMFA06000231, METLIN ID=46517 ] 14E-Octadecenal + 266.2585 1.1064 40.79 (267.2653, 2579.3)(268.2681, 845.54)(284.295, 2122.98) FindByMolecularFeature C18 H34 O 5 LMFA06000231 15(R)-17-phenyl trinor PGF2? isopropyl ester 15(R)-17-phenyl trinor PGF2? isopropyl ester [ C26 H38 O5, overall=78.91, db=78.91, CAS ID=130273-87-9, METLIN ID=45718 ] 130273-87-9 15(R)-17-phenyl trinor PGF2? isopropyl ester + 430.27 1.6417999 78.91 (431.2784, 5744.24)(432.2813, 2109.68)(433.2831, 901.3) FindByMolecularFeature C26 H38 O5 5 173.1413@5.8785996 173.1413@5.8785996 + 173.1413 5.8785996 (174.1484, 2369.96)(175.1465, 320.05)(176.1376, 929.07) FindByMolecularFeature 5 2,3,5-Trimethacarb +5.9592 2,3,5-Trimethacarb [ C11 H15 N O2, overall=91.48, db=91.48, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb +5.9592 + 193.1105 5.9592 91.48 C18957 (194.1178, 43507.38)(195.1219, 6854.72)(196.1306, 1101.67)(211.1422, 1153.2) FindByMolecularFeature C11 H15 N O2 5 2,3-dinor, 6-keto-PGF1? 2,3-dinor, 6-keto-PGF1? [ C18 H30 O6, overall=64.00, db=64.00, Lipid ID=LMFA03010089, METLIN ID=36156 ] 2,3-dinor, 6-keto-PGF1? + 359.2306 1.0639999 64 (360.2379, 3382.8)(361.2414, 1207.23) FindByMolecularFeature C18 H30 O6 5 LMFA03010089 2,4,6,8,10-dodecapentaenal 2,4,6,8,10-dodecapentaenal [ C12 H14 O, overall=37.44, db=37.44, Lipid ID=LMFA06000073, METLIN ID=75350 ] 2,4,6,8,10-dodecapentaenal + 174.1049 1.6646 37.44 (197.0932, 1086.83)(175.1132, 4313.95) FindByMolecularFeature C12 H14 O 5 LMFA06000073 2,4-Diamino-6,7-dimethoxyquinazoline 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=58.80, db=58.80, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline + 220.0943 6.0582 58.8 (221.1024, 2854.92)(222.1109, 793.27)(238.1264, 1376.52)(441.1961, 9410.8)(442.1989, 1878.76)(443.2011, 807.95) FindByMolecularFeature C10 H12 N4 O2 5 2,5-Dichloro-4-oxohex-2-enedioate +5.9761996 2,5-Dichloro-4-oxohex-2-enedioate [ C6 H4 Cl2 O5, overall=57.13, db=57.13, KEGG ID=C12835, METLIN ID=69492 ] 2,5-Dichloro-4-oxohex-2-enedioate +5.9761996 + 225.9443 5.9761996 57.13 C12835 (226.9516, 11282.76)(227.9547, 1030.82) FindByMolecularFeature C6 H4 Cl2 O5 5 2,5-undecadienal +7.4126 2,5-undecadienal [ C11 H18 O, overall=73.37, db=73.37, METLIN ID=36588 ] 2,5-undecadienal +7.4126 + 188.1165 7.4126 73.37 (189.1238, 8381.05)(190.1365, 1362.61) FindByMolecularFeature C11 H18 O 5 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=79.48, db=79.48, Lipid ID=LMST01031079, METLIN ID=84029 ] 24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol + 528.3311 1.8096001 79.48 (529.3385, 7216.83)(530.3434, 2727.4)(531.349, 722.14)(546.3706, 526.27) FindByMolecularFeature C28 H48 O9 5 LMST01031079 276.9668@2.7870002 276.9668@2.7870002 + 276.9668 2.7870002 (277.9748, 3224.23)(278.9766, 1060.13) FindByMolecularFeature 5 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate [ C9 H16 N5 O15 P3, overall=60.56, db=60.56, METLIN ID=5984, HMP ID=HMDB01073 ] 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate + 526.9884 7.6535997 60.56 (527.9956, 12630.48)(528.9995, 725.13) FindByMolecularFeature C9 H16 N5 O15 P3 5 HMDB01073 2-Amino-5-oxohexanoate 2-Amino-5-oxohexanoate [ C6 H11 N O3, overall=99.71, db=99.71, CAS ID=, KEGG ID=C05825, METLIN ID=63460 ] 2-Amino-5-oxohexanoate + 145.0739 6.4882 99.71 C05825 (168.0633, 39550.89)(169.0661, 3344.94)(313.1383, 2132.57)(314.1393, 690.05)(146.0813, 674696.6)(147.0845, 49151.13)(148.0907, 3709.55) FindByMolecularFeature C6 H11 N O3 5 2-amino-8-oxo-9,10-epoxy-decanoic acid +2.8276 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=82.56, db=82.56, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid +2.8276 + 215.116 2.8276 82.56 C12027 (238.1073, 1479.31)(216.1233, 10204.18)(217.1252, 1418.45) FindByMolecularFeature C10 H17 N O4 5 2-oxo-docosanoic acid +1.0406001 2-oxo-docosanoic acid [ C22 H42 O3, overall=47.57, db=47.57, METLIN ID=35830 ] 2-oxo-docosanoic acid +1.0406001 + 354.313 1.0406001 47.57 (355.3208, 2623.08)(372.3442, 1557.15) FindByMolecularFeature C22 H42 O3 5 2-oxo-docosanoic acid +4.238 2-oxo-docosanoic acid [ C22 H42 O3, overall=83.24, db=83.24, METLIN ID=35830 ] 2-oxo-docosanoic acid +4.238 + 371.3396 4.238 83.24 (372.3469, 8568.37)(373.35, 2215.41) FindByMolecularFeature C22 H42 O3 5 2-Phenylbutyramide 2-Phenylbutyramide [ C10 H13 N O, overall=62.09, db=62.09, CAS ID=90-26-6, METLIN ID=2085 ] 90-26-6 2-Phenylbutyramide + 163.0999 5.0096 62.09 (164.107, 6748.93)(165.1098, 1839.79) FindByMolecularFeature C10 H13 N O 5 2R-aminoheptanoic acid +6.2402 2R-aminoheptanoic acid [ C7 H15 N O2, overall=83.29, db=83.29, METLIN ID=35932 ] 2R-aminoheptanoic acid +6.2402 + 145.1101 6.2402 83.29 (146.1174, 25498.55)(147.1196, 2735.77) FindByMolecularFeature C7 H15 N O2 5 2-tridecene-4,7-diynal 2-tridecene-4,7-diynal [ C13 H16 O, overall=71.51, db=71.51, Lipid ID=LMFA06000077, METLIN ID=75354 ] 2-tridecene-4,7-diynal + 210.1031 1.1102 71.51 (211.1104, 6856.14)(212.1141, 685.58)(213.1117, 595.42) FindByMolecularFeature C13 H16 O 5 LMFA06000077 3-(6'-Methylthio)hexylmalic acid +2.389 3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=85.14, db=85.14, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ] 3-(6'-Methylthio)hexylmalic acid +2.389 + 281.1289 2.389 85.14 C17227 (282.1361, 19692.72)(283.1417, 2725.6)(284.1363, 2193.58) FindByMolecularFeature C11 H20 O5 S 5 336.2449@1.2414 336.2449@1.2414 + 336.2449 1.2414 (337.2522, 4783.68)(338.249, 2122.56)(339.2536, 1304.12) FindByMolecularFeature 5 3-Aminobenzamide 3-Aminobenzamide [ C7 H8 N2 O, overall=83.54, db=83.54, CAS ID=3544-24-9, METLIN ID=44363 ] 3544-24-9 3-Aminobenzamide + 136.0636 6.2732 83.54 (137.0708, 13158.85)(138.0735, 1586.41) FindByMolecularFeature C7 H8 N2 O 5 3-Dehydrocarnitine +6.4708 3-Dehydrocarnitine [ C7 H14 N O3, overall=76.61, db=76.61, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +6.4708 + 159.09 6.4708 76.61 C02636 (182.0824, 1328.33)(160.0973, 7680.46)(161.0984, 921.42) FindByMolecularFeature C7 H14 N O3 5 3-methoxy Prostaglandin F1? 3-methoxy Prostaglandin F1? [ C21 H38 O6, overall=33.17, db=33.17, CAS ID=54432-43-8, METLIN ID=45613 ] 54432-43-8 3-methoxy Prostaglandin F1? + 403.2939 1.0882 33.17 (404.3036, 1921.71)(405.3017, 1025.26)(406.3148, 1283.88) FindByMolecularFeature C21 H38 O6 5 3-Methoxyestra-1,3,5(10),16-tetraene 3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=67.16, db=67.16, KEGG ID=C15107, METLIN ID=70600 ] 3-Methoxyestra-1,3,5(10),16-tetraene + 290.1654 1.3262 67.16 C15107 (291.1726, 2685.34)(292.1746, 777.71)(293.1799, 1160.97) FindByMolecularFeature C19 H24 O 5 3-O-Methylrimiterol +7.7005997 3-O-Methylrimiterol [ C13 H19 N O3, overall=63.17, db=63.17, CAS ID=32459-45-3, METLIN ID=2336 ] 32459-45-3 3-O-Methylrimiterol +7.7005997 + 259.1174 7.7005997 63.17 (260.1248, 4329.53)(261.1289, 1182.02) FindByMolecularFeature C13 H19 N O3 5 3-oxo-nonanoic acid +4.9768 3-oxo-nonanoic acid [ C9 H16 O3, overall=53.93, db=53.93, METLIN ID=35844 ] 3-oxo-nonanoic acid +4.9768 + 189.1366 4.9768 53.93 (190.1439, 4092.24)(191.1534, 734.39)(192.1447, 975.98) FindByMolecularFeature C9 H16 O3 5 3S-hydroxy-dodecanoic acid 3S-hydroxy-dodecanoic acid [ C12 H24 O3, overall=72.03, db=72.03, METLIN ID=35607 ] 3S-hydroxy-dodecanoic acid + 216.173 1.4094 72.03 (455.3326, 1055.11)(217.1803, 4797.17)(218.1829, 513.32)(219.1883, 567.76) FindByMolecularFeature C12 H24 O3 5 415.3584@1.0352 415.3584@1.0352 + 415.3584 1.0352 (416.3661, 2401.16)(417.3702, 1297.14)(418.3689, 900.29) FindByMolecularFeature 5 450.7729@6.198 450.7729@6.198 + 450.7729 6.198 (451.7804, 12052.79)(452.7816, 2728.4)(902.5522, 5604.28)(903.5555, 2643.88)(904.5574, 830.18) FindByMolecularFeature 5 486.7929@6.0576 486.7929@6.0576 + 486.7929 6.0576 (487.8002, 6638.78)(488.8039, 1020.99) FindByMolecularFeature 5 495.7987@6.2128 495.7987@6.2128 + 495.7987 6.2128 (496.8059, 12158.19)(497.8053, 1496.53) FindByMolecularFeature 5 4-Hydroxy-2-quinolone 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=98.34, db=98.34, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone + 161.0481 1.4394001 98.34 C16716 (162.0554, 313569.66)(163.0588, 33458.37)(164.0638, 3165.76)(323.1029, 24869.46)(324.1057, 6091.79)(325.1094, 1230.02) FindByMolecularFeature C9 H7 N O2 5 4-Methylaminobutyrate +6.4024 4-Methylaminobutyrate [ C5 H11 N O2, overall=87.62, db=87.62, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate +6.4024 + 117.0788 6.4024 87.62 C15987 (118.0861, 46027.7)(119.089, 3005.37) FindByMolecularFeature C5 H11 N O2 5 4-octenal 4-octenal [ C8 H14 O, overall=44.05, db=44.05, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal + 126.1042 1.1976 44.05 (149.0951, 1253.06)(275.1989, 1025.53)(127.1123, 1361.56)(270.242, 1798.4)(253.2162, 665.18) FindByMolecularFeature C8 H14 O 5 LMFA06000031 4-oxo capric acid 4-oxo capric acid [ C10 H18 O3, overall=47.06, db=47.06, Lipid ID=LMFA01060029, METLIN ID=35723 ] 4-oxo capric acid + 186.1281 1.1968 47.06 (209.1197, 1565.16)(395.2408, 727.88)(187.1332, 3507.77)(390.284, 812.21) FindByMolecularFeature C10 H18 O3 5 LMFA01060029 4Z-tetradecenoic acid 4Z-tetradecenoic acid [ C14 H26 O2, overall=43.09, db=43.09, METLIN ID=34912 ] 4Z-tetradecenoic acid + 226.193 1.0866001 43.09 (475.3772, 847.22)(227.201, 2639.86)(228.1962, 856.99)(244.2262, 1237.53) FindByMolecularFeature C14 H26 O2 5 508.8061@6.1822004 508.8061@6.1822004 + 508.8061 6.1822004 (509.8133, 7136.65)(510.8163, 953.85) FindByMolecularFeature 5 526.6542@7.5973997 526.6542@7.5973997 + 526.6542 7.5973997 (527.6615, 9703.6)(528.6649, 1848.55) FindByMolecularFeature 5 659.5332@1.024 659.5332@1.024 + 659.5332 1.024 (682.5231, 3489.38)(683.5296, 1406.25)(684.5414, 2331.72)(685.5511, 826.38)(686.5571, 1033.1)(660.5415, 1957.14)(661.542, 1429.14)(662.5251, 520.85) FindByMolecularFeature 5 6E-nonenoic acid 6E-nonenoic acid [ C9 H16 O2, overall=82.84, db=82.84, METLIN ID=35101 ] 6E-nonenoic acid + 156.1149 1.162 82.84 (335.2216, 1151.25)(157.1222, 1179.41)(330.2635, 1076.66)(313.2371, 3912.3)(314.2398, 860.06) FindByMolecularFeature C9 H16 O2 5 708.7627@8.960199 708.7627@8.960199 + 708.7627 8.960199 (709.77, 5140.96)(710.7717, 1679.15) FindByMolecularFeature 5 7-Methylxanthine +2.0888 7-Methylxanthine [ C6 H6 N4 O2, overall=53.50, db=53.50, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine +2.0888 + 166.0496 2.0888 53.5 C16353 (167.0566, 6845.44)(168.0651, 1197.12)(350.1295, 781.11) FindByMolecularFeature C6 H6 N4 O2 5 HMDB01991 8-(5-hexyl-furan-2-yl)-octanoic acid 8-(5-hexyl-furan-2-yl)-octanoic acid [ C18 H30 O3, overall=77.14, db=77.14, KEGG ID=C13798, METLIN ID=35959 ] 8-(5-hexyl-furan-2-yl)-octanoic acid + 294.2196 1.2878001 77.14 C13798 (295.2273, 7543.69)(296.2312, 1940.94)(312.2526, 1842.16) FindByMolecularFeature C18 H30 O3 5 8?-Hydroxycarapin, 3,8-Hemiacetal 8?-Hydroxycarapin, 3,8-Hemiacetal [ C27 H32 O8, overall=62.62, db=62.62, CAS ID=, METLIN ID=43974 ] 8?-Hydroxycarapin, 3,8-Hemiacetal + 484.2128 6.0582 62.62 (485.2204, 13928.84)(486.2242, 2540.02)(487.2249, 948.2) FindByMolecularFeature C27 H32 O8 5 845.2832@1.0168 845.2832@1.0168 + 845.2832 1.0168 (846.2905, 1013.08)(847.2934, 1062.29)(848.2773, 2216.22) FindByMolecularFeature 5 906.2523@1.0225999 906.2523@1.0225999 + 906.2523 1.0225999 (907.2596, 7448.0)(908.2556, 8488.88)(909.2521, 5330.73) FindByMolecularFeature 5 AG-99 AG-99 [ C10 H8 N2 O3, overall=69.07, db=69.07, CAS ID=122520-85-8, METLIN ID=45248 ] 122520-85-8 AG-99 + 221.0808 2.9397998 69.07 (222.0876, 10522.17)(223.0945, 1757.68) FindByMolecularFeature C10 H8 N2 O3 5 Ala Pro +7.4105997 Ala Pro [ C8 H14 N2 O3, overall=68.50, db=68.50, METLIN ID=23860 ] Ala Pro +7.4105997 + 186.1004 7.4105997 68.5 (187.1077, 9193.77)(188.1134, 1487.59) FindByMolecularFeature C8 H14 N2 O3 5 Ammodendrine Ammodendrine [ C12 H20 N2 O, overall=72.44, db=72.44, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine + 230.1379 6.6704 72.44 C10125 (231.1457, 4079.78)(232.151, 785.59)(461.283, 1241.0) FindByMolecularFeature C12 H20 N2 O 5 Anhalonidine Anhalonidine [ C12 H17 N O3, overall=64.97, db=64.97, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine + 223.1253 6.5648003 64.97 C16704 (224.1281, 5612.98)(225.1302, 1429.0) FindByMolecularFeature C12 H17 N O3 5 A-Norpregn-3(5)-ene-2,20-dione +1.341 A-Norpregn-3(5)-ene-2,20-dione [ C20 H28 O2, overall=96.73, db=96.73, KEGG ID=C15263, METLIN ID=70740 ] A-Norpregn-3(5)-ene-2,20-dione +1.341 + 300.2088 1.341 96.73 C15263 (301.2164, 12858.19)(302.2202, 3288.53)(303.2246, 425.03) FindByMolecularFeature C20 H28 O2 5 benzylazanium +5.4168005 benzylazanium [ C7 H9 N, overall=86.14, db=86.14, CAS ID=100-46-9, KEGG ID=C15562, METLIN ID=24056 ] 100-46-9 benzylazanium +5.4168005 + 107.0734 5.4168005 86.14 C15562 (108.0807, 25201.87)(109.0831, 2353.05) FindByMolecularFeature C7 H9 N 5 Bestatin Bestatin [ C16 H24 N2 O4, overall=66.98, db=66.98, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin + 308.1737 2.9694 66.98 C00732 (331.1625, 1026.46)(309.182, 3688.41)(310.1841, 1174.34)(311.1832, 529.11) FindByMolecularFeature C16 H24 N2 O4 5 Bestatin +3.1152 Bestatin [ C16 H24 N2 O4, overall=83.85, db=83.85, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +3.1152 + 308.1743 3.1152 83.85 C00732 (331.1628, 1044.12)(309.1815, 4130.35)(310.1836, 970.78)(311.185, 388.39) FindByMolecularFeature C16 H24 N2 O4 5 Butopyronoxyl +1.1004 Butopyronoxyl [ C12 H18 O4, overall=83.67, db=83.67, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +1.1004 + 226.121 1.1004 83.67 C19142 (249.1096, 1975.26)(227.1283, 14240.87)(228.1318, 2268.47)(244.1551, 1751.81) FindByMolecularFeature C12 H18 O4 5 C10 H16 N4 O +1.6906 [ C10 H16 N4 O, overall=38.14, db=0.00, mfg=76.28 ] C10 H16 N4 O +1.6906 + 208.1316 1.6906 38.14 (231.1215, 4459.78)(209.1388, 8563.14)(210.1476, 876.36) FindByMolecularFeature C10 H16 N4 O 5 C13 H11 N5 [ C13 H11 N5, overall=35.39, db=0.00, mfg=70.78 ] C13 H11 N5 + 237.1006 1.9576 35.39 (238.1076, 5475.59)(239.1113, 1295.7)(255.1331, 676.93) FindByMolecularFeature C13 H11 N5 5 C13 H13 N O3 [ C13 H13 N O3, overall=42.72, db=0.00, mfg=85.44 ] C13 H13 N O3 + 231.0901 3.33 42.72 (254.0813, 901.0)(232.0972, 11462.91)(233.1011, 1644.93) FindByMolecularFeature C13 H13 N O3 5 C13 H14 N9 O [ C13 H14 N9 O, overall=41.69, db=0.00, mfg=83.38 ] C13 H14 N9 O + 312.1325 2.6383998 41.69 (335.1218, 1055.72)(313.1398, 11957.81)(314.1424, 2481.44) FindByMolecularFeature C13 H14 N9 O 5 C14 H15 N5 O2 [ C14 H15 N5 O2, overall=33.94, db=0.00, mfg=67.87 ] C14 H15 N5 O2 + 285.122 1.9568001 33.94 (308.1112, 3019.85)(309.118, 735.69)(286.1293, 2994.41) FindByMolecularFeature C14 H15 N5 O2 5 C14 H18 N3 O [ C14 H18 N3 O, overall=23.63, db=0.00, mfg=47.25 ] C14 H18 N3 O + 244.1426 6.5768 23.63 (267.1339, 687.62)(245.1501, 25639.72)(246.1481, 11146.85)(247.1429, 1973.37) FindByMolecularFeature C14 H18 N3 O 5 C15 H21 N2 [ C15 H21 N2, overall=23.73, db=0.00, mfg=47.46 ] C15 H21 N2 + 229.168 1.3686001 23.73 (252.1595, 1033.31)(230.1751, 3706.44)(231.1756, 1256.42) FindByMolecularFeature C15 H21 N2 5 C15 H25 N2 O [ C15 H25 N2 O, overall=36.35, db=0.00, mfg=72.71 ] C15 H25 N2 O + 249.1977 1.1751999 36.35 (272.1866, 4053.8)(273.184, 873.46)(250.2058, 1927.06)(267.2318, 1341.89) FindByMolecularFeature C15 H25 N2 O 5 C15 H29 N8 [ C15 H29 N8, overall=23.63, db=0.00, mfg=47.25 ] C15 H29 N8 + 321.2503 1.1206 23.63 (322.2581, 3867.63)(323.258, 2306.95)(339.285, 1261.75) FindByMolecularFeature C15 H29 N8 5 C16 H42 N15 O7 [ C16 H42 N15 O7, overall=31.02, db=0.00, mfg=62.04 ] C16 H42 N15 O7 + 556.3396 7.8612 31.02 (557.3469, 10214.95)(558.3481, 857.46) FindByMolecularFeature C16 H42 N15 O7 5 C17 H22 N O2 +1.2806002 [ C17 H22 N O2, overall=24.38, db=0.00, mfg=48.76 ] C17 H22 N O2 +1.2806002 + 272.1634 1.2806002 24.38 (295.1534, 1546.11)(273.1732, 1347.17)(290.1972, 2443.22)(291.1989, 846.28)(545.3441, 1150.94)(546.3467, 629.58) FindByMolecularFeature C17 H22 N O2 5 C17 H28 N15 [ C17 H28 N15, overall=42.27, db=0.00, mfg=84.54 ] C17 H28 N15 + 442.2659 6.1592 42.27 (465.248, 824.63)(443.2732, 4261.11)(444.2751, 1008.4) FindByMolecularFeature C17 H28 N15 5 C17 H31 N8 [ C17 H31 N8, overall=39.00, db=0.00, mfg=78.00 ] C17 H31 N8 + 347.267 1.3328 39 (370.251, 789.05)(348.2743, 8986.41)(349.279, 2311.25) FindByMolecularFeature C17 H31 N8 5 C17 H42 Cl2 N9 [ C17 H42 Cl2 N9, overall=23.81, db=0.00, mfg=47.61 ] C17 H42 Cl2 N9 + 442.2946 1.3974001 23.81 (465.2845, 1105.03)(466.2912, 697.51)(443.3008, 1881.93)(444.3054, 1276.55)(445.3045, 848.63)(460.3279, 1223.01) FindByMolecularFeature C17 H42 Cl2 N9 5 C18 H38 O10 [ C18 H38 O10, overall=49.91, db=0.00, mfg=99.81 ] C18 H38 O10 + 414.2467 3.9713998 49.91 (437.2367, 1454.73)(415.2538, 5319.52)(416.2578, 1399.93)(432.2805, 224888.98)(433.2838, 44972.6)(434.2862, 8822.44)(435.2889, 1208.62) FindByMolecularFeature C18 H38 O10 5 C18 H40 S2 [ C18 H40 S2, overall=41.07, db=0.00, mfg=82.13 ] C18 H40 S2 + 320.256 1.2428 41.07 (321.2629, 3012.5)(322.2637, 858.37)(323.2584, 564.2)(338.2903, 9277.45)(339.293, 2502.01)(340.2831, 972.22) FindByMolecularFeature C18 H40 S2 5 C18 H43 N7 S2 [ C18 H43 N7 S2, overall=38.43, db=0.00, mfg=76.86 ] C18 H43 N7 S2 + 421.3038 1.5836 38.43 (422.3111, 3557.34)(423.3117, 1071.59)(424.3032, 686.74) FindByMolecularFeature C18 H43 N7 S2 5 C19 H20 N O2 [ C19 H20 N O2, overall=40.57, db=0.00, mfg=81.15 ] C19 H20 N O2 + 294.1479 1.0986 40.57 (295.1565, 4497.22)(296.1596, 1155.95)(312.1861, 971.22)(589.3011, 4134.28)(590.3066, 1359.68) FindByMolecularFeature C19 H20 N O2 5 C19 H30 N [ C19 H30 N, overall=28.16, db=0.00, mfg=56.31 ] C19 H30 N + 272.2386 1.21 28.16 (295.2264, 1692.25)(273.2449, 3254.01)(274.245, 1107.69) FindByMolecularFeature C19 H30 N 5 C21 H15 N9 O6 [ C21 H15 N9 O6, overall=40.09, db=0.00, mfg=80.17 ] C21 H15 N9 O6 + 489.1139 2.9064002 40.09 (490.1215, 3302.13)(491.1236, 945.87) FindByMolecularFeature C21 H15 N9 O6 5 C22 H4 N3 O24 +7.2907996 [ C22 H4 N3 O24, overall=30.62, db=0.00, mfg=61.23 ] C22 H4 N3 O24 +7.2907996 + 693.9164 7.2907996 30.62 (694.9237, 27094.73)(695.9264, 4092.07) FindByMolecularFeature C22 H4 N3 O24 5 C23 H41 N +3.8279998 [ C23 H41 N, overall=42.28, db=0.00, mfg=84.55 ] C23 H41 N +3.8279998 + 331.324 3.8279998 42.28 (332.3313, 14668.13)(333.3351, 3799.67) FindByMolecularFeature C23 H41 N 5 C23 H47 N8 O [ C23 H47 N8 O, overall=41.48, db=0.00, mfg=82.95 ] C23 H47 N8 O + 451.387 1.2518 41.48 (452.3946, 7440.73)(453.3981, 1974.76) FindByMolecularFeature C23 H47 N8 O 5 C23 H49 N S2 [ C23 H49 N S2, overall=46.16, db=0.00, mfg=92.32 ] C23 H49 N S2 + 403.3291 1.1786666 46.16 (404.3364, 7374.78)(405.34, 2034.15)(406.337, 871.16) FindByMolecularFeature C23 H49 N S2 6 C24 H44 N15 O4 [ C24 H44 N15 O4, overall=39.59, db=0.00, mfg=79.17 ] C24 H44 N15 O4 + 606.3696 7.0561996 39.59 (607.3769, 13604.28)(608.3803, 3904.17) FindByMolecularFeature C24 H44 N15 O4 5 C24 H45 N15 O3 +4.1292 [ C24 H45 N15 O3, overall=37.42, db=0.00, mfg=74.83 ] C24 H45 N15 O3 +4.1292 + 591.3826 4.1292 37.42 (592.3899, 3078.74)(593.3933, 1154.14) FindByMolecularFeature C24 H45 N15 O3 5 C24 H8 N3 O25 +7.4602 [ C24 H8 N3 O25, overall=34.59, db=0.00, mfg=69.18 ] C24 H8 N3 O25 +7.4602 + 737.9427 7.4602 34.59 (738.9502, 11719.77)(739.9534, 2987.69) FindByMolecularFeature C24 H8 N3 O25 5 C25 H15 Cl N11 O [ C25 H15 Cl N11 O, overall=35.10, db=0.00, mfg=70.20 ] C25 H15 Cl N11 O + 520.1139 1.0352 35.1 (521.1257, 4181.45)(522.1216, 1907.84)(523.1174, 1826.4)(524.1179, 424.57)(538.1475, 15207.17)(539.147, 8442.92)(540.144, 5289.49) FindByMolecularFeature C25 H15 Cl N11 O 5 C25 H45 N6 [ C25 H45 N6, overall=38.72, db=0.00, mfg=77.44 ] C25 H45 N6 + 429.3717 1.0358 38.72 (430.3789, 2589.35)(431.3805, 861.94) FindByMolecularFeature C25 H45 N6 5 C25 H5 N2 O4 [ C25 H5 N2 O4, overall=23.81, db=0.00, mfg=47.62 ] C25 H5 N2 O4 + 397.025 5.4112 23.81 (420.0143, 3115.17)(398.0322, 2578.49) FindByMolecularFeature C25 H5 N2 O4 5 C25 H50 Cl N6 [ C25 H50 Cl N6, overall=36.81, db=0.00, mfg=73.62 ] C25 H50 Cl N6 + 469.3754 1.0666 36.81 (492.3688, 561.36)(470.3827, 2702.01)(471.3848, 951.1)(472.3955, 1089.65) FindByMolecularFeature C25 H50 Cl N6 5 C25 H53 N11 O8 [ C25 H53 N11 O8, overall=38.36, db=0.00, mfg=76.71 ] C25 H53 N11 O8 + 635.4087 4.0616007 38.36 (636.416, 3372.55)(637.4188, 934.71) FindByMolecularFeature C25 H53 N11 O8 5 C27 H36 N4 O3 [ C27 H36 N4 O3, overall=39.26, db=0.00, mfg=78.51 ] C27 H36 N4 O3 + 464.2779 6.2784 39.26 (465.286, 3814.49)(466.2881, 992.01)(946.5784, 2273.98)(947.5824, 1207.5) FindByMolecularFeature C27 H36 N4 O3 5 C29 H49 N22 O2 [ C29 H49 N22 O2, overall=37.37, db=0.00, mfg=74.75 ] C29 H49 N22 O2 + 737.4409 7.3949995 37.37 (738.4481, 11360.22)(739.4517, 4099.09) FindByMolecularFeature C29 H49 N22 O2 5 C30 H58 Cl N3 O2 [ C30 H58 Cl N3 O2, overall=32.97, db=0.00, mfg=65.94 ] C30 H58 Cl N3 O2 + 527.4187 1.0464 32.97 (528.426, 3328.42)(529.4289, 1312.42)(530.4377, 1824.45) FindByMolecularFeature C30 H58 Cl N3 O2 5 C31 H54 O7 S3 [ C31 H54 O7 S3, overall=43.27, db=0.00, mfg=86.53 ] C31 H54 O7 S3 + 634.3003 1.6048 43.27 (635.3092, 3235.38)(636.3121, 1280.01)(637.3126, 826.83) FindByMolecularFeature C31 H54 O7 S3 5 C32 H36 N11 O2 [ C32 H36 N11 O2, overall=47.22, db=0.00, mfg=94.45 ] C32 H36 N11 O2 + 606.305 3.4587998 47.22 (629.2948, 1087.0)(607.3125, 5546.5)(608.3155, 2463.3)(609.32, 356.39) FindByMolecularFeature C32 H36 N11 O2 5 C33 H46 N4 O7 [ C33 H46 N4 O7, overall=48.35, db=0.00, mfg=96.70 ] C33 H46 N4 O7 + 610.3362 3.3109996 48.35 (611.3435, 5793.9)(612.3467, 2322.81)(613.3497, 701.04) FindByMolecularFeature C33 H46 N4 O7 5 C33 H67 N4 O5 [ C33 H67 N4 O5, overall=47.64, db=0.00, mfg=95.29 ] C33 H67 N4 O5 + 599.5119 1.0178001 47.64 (600.5192, 5502.6)(601.5217, 1990.61)(602.5261, 623.54) FindByMolecularFeature C33 H67 N4 O5 5 C34 H73 Cl2 N7 O2 [ C34 H73 Cl2 N7 O2, overall=29.07, db=0.00, mfg=58.13 ] C34 H73 Cl2 N7 O2 + 681.5155 1.0267999 29.07 (682.5228, 3792.77)(683.5277, 1545.24)(684.5389, 2753.16) FindByMolecularFeature C34 H73 Cl2 N7 O2 5 C39 H45 N4 S5 [ C39 H45 N4 S5, overall=30.09, db=0.00, mfg=60.19 ] C39 H45 N4 S5 + 729.2285 1.0232 30.09 (730.2358, 2985.24)(731.2308, 1938.31)(732.2294, 1683.05) FindByMolecularFeature C39 H45 N4 S5 5 C40 H79 N O4 [ C40 H79 N O4, overall=49.00, db=0.00, mfg=98.00 ] C40 H79 N O4 + 637.5999 3.6854 49 (638.6078, 15101.64)(639.611, 6950.2)(640.6144, 1953.97) FindByMolecularFeature C40 H79 N O4 5 C40 H83 N +3.6531997 [ C40 H83 N, overall=31.22, db=0.00, mfg=62.45 ] C40 H83 N +3.6531997 + 577.6514 3.6531997 31.22 (578.6593, 4231.37)(579.6629, 2587.83) FindByMolecularFeature C40 H83 N 5 C40 H83 N11 O4 S [ C40 H83 N11 O4 S, overall=42.52, db=0.00, mfg=85.04 ] C40 H83 N11 O4 S + 813.6319 1.0092 42.52 (814.6392, 4087.57)(815.6438, 1976.06)(816.6615, 773.86) FindByMolecularFeature C40 H83 N11 O4 S 5 C47 H62 O2 [ C47 H62 O2, overall=32.61, db=0.00, mfg=65.22 ] C47 H62 O2 + 658.4745 4.804 32.61 (659.4822, 2664.6)(660.4855, 1510.09) FindByMolecularFeature C47 H62 O2 5 C57 H105 N5 S2 [ C57 H105 N5 S2, overall=39.43, db=0.00, mfg=78.85 ] C57 H105 N5 S2 + 923.7789 1.0719999 39.43 (924.7862, 3644.32)(925.7892, 2474.13)(926.7981, 1325.85) FindByMolecularFeature C57 H105 N5 S2 5 C57 H67 N S2 [ C57 H67 N S2, overall=42.81, db=0.00, mfg=85.62 ] C57 H67 N S2 + 829.4713 1.2442 42.81 (830.4786, 4470.08)(831.4819, 2642.15)(832.4843, 1517.03) FindByMolecularFeature C57 H67 N S2 5 C7 H12 [ C7 H12, overall=23.29, db=0.00, mfg=46.59 ] C7 H12 + 96.0959 1.1478001 23.29 (119.0854, 9390.95)(120.0919, 1661.3)(97.1008, 2595.84) FindByMolecularFeature C7 H12 5 C9 H14 N6 O6 [ C9 H14 N6 O6, overall=48.75, db=0.00, mfg=97.50 ] C9 H14 N6 O6 + 302.0978 5.6846 48.75 (303.1051, 48821.41)(304.1084, 5912.62)(305.1109, 1308.68) FindByMolecularFeature C9 H14 N6 O6 5 C9 H17 N3 O [ C9 H17 N3 O, overall=43.21, db=0.00, mfg=86.41 ] C9 H17 N3 O + 183.1374 3.3364003 43.21 (184.1446, 19851.9)(185.148, 2406.73) FindByMolecularFeature C9 H17 N3 O 5 Cinobufotalin Cinobufotalin [ C26 H34 O7, overall=50.41, db=50.41, CAS ID=1108-68-5, KEGG ID=C16932, METLIN ID=71444 ] 1108-68-5 Cinobufotalin + 475.2612 1.5718 50.41 C16932 (476.2684, 5270.03)(477.2703, 1156.02) FindByMolecularFeature C26 H34 O7 5 Cymather aldehyde methyl ester +1.1653999 Cymather aldehyde methyl ester [ C12 H18 O3, overall=67.72, db=67.72, METLIN ID=65405 ] Cymather aldehyde methyl ester +1.1653999 + 210.126 1.1653999 67.72 (233.115, 973.62)(211.1331, 14497.35)(212.1388, 2990.48)(228.161, 1512.34)(421.254, 724.1) FindByMolecularFeature C12 H18 O3 5 dexpanthenol dexpanthenol [ C9 H19 N O4, overall=49.68, db=49.68, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ] 81-13-0 dexpanthenol + 205.1324 1.1807998 49.68 C05944 (206.1391, 4209.22)(207.1392, 2002.95)(223.1689, 1482.25)(411.2724, 643.71) FindByMolecularFeature C9 H19 N O4 5 Diaziquone Diaziquone [ C18 H22 N2 O6, overall=81.67, db=81.67, CAS ID=57998-68-2, METLIN ID=44225 ] 57998-68-2 Diaziquone + 362.1482 1.4014 81.67 (363.1554, 4315.0)(364.1572, 958.75) FindByMolecularFeature C18 H22 N2 O6 5 Dihydroxymelphalan +2.9492 Dihydroxymelphalan [ C13 H20 N2 O4, overall=82.02, db=82.02, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +2.9492 + 268.1423 2.9492 82.02 (269.1496, 5341.18)(270.1529, 1033.35) FindByMolecularFeature C13 H20 N2 O4 5 Diminazene Diminazene [ C14 H15 N7, overall=79.96, db=79.96, CAS ID=536-71-0, KEGG ID=C18388, METLIN ID=72197 ] 536-71-0 Diminazene + 298.1642 6.554 79.96 C18388 (299.1717, 12597.27)(300.1732, 2568.49) FindByMolecularFeature C14 H15 N7 5 Estradiol Cypionate Estradiol Cypionate [ C26 H36 O3, overall=74.19, db=74.19, CAS ID=313-06-4, KEGG ID=C14640, METLIN ID=44160 ] 313-06-4 Estradiol Cypionate + 396.2646 1.0792 74.19 C14640 (397.2722, 5014.56)(398.2782, 1257.35) FindByMolecularFeature C26 H36 O3 5 Fortimicin AP Fortimicin AP [ C14 H30 N4 O5, overall=38.71, db=38.71, KEGG ID=C17975, METLIN ID=71971 ] Fortimicin AP + 351.2516 1.4222 38.71 C17975 (352.2589, 6985.18)(353.2618, 2194.65) FindByMolecularFeature C14 H30 N4 O5 5 Glu Ala Ala Glu Ala Ala [ C11 H19 N3 O6, overall=74.94, db=74.94, METLIN ID=18795 ] Glu Ala Ala + 289.1281 6.7624 74.94 (290.1349, 6217.6)(291.1386, 1253.68)(307.1639, 1060.38) FindByMolecularFeature C11 H19 N3 O6 5 Gossypetin 8-glucuronide Gossypetin 8-glucuronide [ C21 H18 O14, overall=82.69, db=82.69, Lipid ID=LMPK12113199, METLIN ID=51611 ] Gossypetin 8-glucuronide + 494.0685 2.8874 82.69 (495.0761, 7299.32)(496.0792, 1294.64)(497.078, 691.92) FindByMolecularFeature C21 H18 O14 5 LMPK12113199 Granisetron metabolite 3 Granisetron metabolite 3 [ C18 H24 N4 O2, overall=67.18, db=67.18, CAS ID=, METLIN ID=3147 ] Granisetron metabolite 3 + 345.2149 4.335 67.18 (346.2219, 3048.93)(347.2265, 875.04) FindByMolecularFeature C18 H24 N4 O2 5 Heptabarbital Heptabarbital [ C13 H18 N2 O3, overall=70.59, db=70.59, CAS ID=509-86-4, KEGG ID=C17725, METLIN ID=71883 ] 509-86-4 Heptabarbital + 250.1317 7.0287995 70.59 C17725 (251.1387, 4466.45)(252.1417, 1111.14) FindByMolecularFeature C13 H18 N2 O3 5 Heptanoic acid Heptanoic acid [ C7 H14 O2, overall=44.53, db=44.53, Lipid ID=LMFA01010007, CAS ID=111-14-8, KEGG ID=C05799, METLIN ID=5636, HMP ID=HMDB00666 ] 111-14-8 Heptanoic acid + 130.1017 1.2545999 44.53 C05799 (153.0914, 2793.51)(154.0869, 523.81)(283.1925, 1274.41)(131.1071, 1823.02) FindByMolecularFeature C7 H14 O2 5 HMDB00666 LMFA01010007 Hydroxyphenoxyethylaminohydroxypropanol +2.6581998 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=66.31, db=66.31, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +2.6581998 + 227.116 2.6581998 66.31 (228.1233, 4206.31)(229.1227, 830.35) FindByMolecularFeature C11 H17 N O4 5 Indicumenone Indicumenone [ C15 H24 O3, overall=45.77, db=45.77, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone + 252.1727 1.113 45.77 C17612 (253.1805, 2110.88)(270.2071, 1417.05)(522.3788, 766.58)(505.352, 1239.0) FindByMolecularFeature C15 H24 O3 5 Irinotecan Irinotecan [ C33 H38 N4 O6, overall=66.02, db=66.02, CAS ID=97682-44-5, KEGG ID=C16641, METLIN ID=71278 ] 97682-44-5 Irinotecan + 586.279 1.6818001 66.02 C16641 (587.2862, 4338.66)(588.2887, 2081.58)(589.2998, 1209.68) FindByMolecularFeature C33 H38 N4 O6 5 Isodomoic acid A +1.5122 Isodomoic acid A [ C15 H21 N O6, overall=81.31, db=81.31, CAS ID=101899-44-9, KEGG ID=C20027, METLIN ID=73512 ] 101899-44-9 Isodomoic acid A +1.5122 + 311.1372 1.5122 81.31 C20027 (312.1445, 29071.43)(313.1483, 5978.69) FindByMolecularFeature C15 H21 N O6 5 Isonicotineamide +1.7034 Isonicotineamide [ C6 H6 N2 O, overall=87.66, db=87.66, CAS ID=1453-82-3, KEGG ID=C02421, METLIN ID=65768 ] 1453-82-3 Isonicotineamide +1.7034 + 122.0481 1.7034 87.66 C02421 (123.0553, 48863.33)(124.0576, 3688.2) FindByMolecularFeature C6 H6 N2 O 5 I-Urobilin +1.4086 I-Urobilin [ C33 H42 N4 O6, overall=75.30, db=75.30, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +1.4086 + 590.3104 1.4086 75.3 C05794 (591.3173, 30541.46)(592.3206, 10069.7) FindByMolecularFeature C33 H42 N4 O6 5 HMDB04160 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.6811996 L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=85.33, db=85.33, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.6811996 + 225.1006 6.6811996 85.33 (226.1078, 23984.73)(227.1116, 3175.91) FindByMolecularFeature C11 H15 N O4 5 L-Dopa +6.4378 L-Dopa [ C9 H11 N O4, overall=85.85, db=85.85, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ] 59-92-7 L-Dopa +6.4378 + 197.069 6.4378 85.85 C00355 (198.0763, 14420.73)(199.08, 1686.08) FindByMolecularFeature C9 H11 N O4 5 HMDB00181 Leu Asp Leu Asp [ C10 H18 N2 O5, overall=72.66, db=72.66, METLIN ID=23753 ] Leu Asp + 246.1223 6.55 72.66 (247.1288, 8629.24)(248.1344, 1484.76) FindByMolecularFeature C10 H18 N2 O5 5 Leupeptin +1.3506 Leupeptin [ C20 H38 N6 O4, overall=67.66, db=67.66, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ] 24365-47-7 Leupeptin +1.3506 + 426.2971 1.3506 67.66 C01591 (449.2891, 2289.51)(450.2931, 1191.34)(427.3033, 3227.93)(428.3056, 1330.54)(429.3054, 1003.54) FindByMolecularFeature C20 H38 N6 O4 5 L-Glutamic acid dibutyl ester L-Glutamic acid dibutyl ester [ C13 H25 N O4, overall=26.25, db=26.25, CAS ID=4261-76-1, METLIN ID=3545 ] 4261-76-1 L-Glutamic acid dibutyl ester + 254.2245 1.1508 26.25 (277.2118, 2634.12)(278.2068, 1166.45)(255.2322, 2030.64)(256.2263, 937.52)(257.224, 1832.05)(272.2571, 1057.0) FindByMolecularFeature C13 H25 N O4 5 Linoleoyl Ethanolamide Linoleoyl Ethanolamide [ C20 H37 N O2, overall=76.35, db=76.35, Lipid ID=LMFA08040004, CAS ID=68171-52-8, METLIN ID=3718, HMP ID=HMDB12252 ] 68171-52-8 Linoleoyl Ethanolamide + 323.2819 1.2219999 76.35 (324.2897, 7279.52)(325.2924, 2137.79)(341.3146, 2372.58) FindByMolecularFeature C20 H37 N O2 5 HMDB12252 LMFA08040004 L-isoleucyl-L-proline +8.121401 L-isoleucyl-L-proline [ C11 H20 N2 O3, overall=99.07, db=99.07, METLIN ID=62022, HMP ID=HMDB11174 ] L-isoleucyl-L-proline +8.121401 + 228.1478 8.121401 99.07 (229.1551, 331534.0)(230.1583, 43218.14)(231.1607, 5186.12)(232.1596, 375.47) FindByMolecularFeature C11 H20 N2 O3 5 HMDB11174 Lithocholic acid glycine conjugate Lithocholic acid glycine conjugate [ C26 H43 N O4, overall=95.06, db=95.06, Lipid ID=LMST05030009, CAS ID=474-74-8, KEGG ID=C15557, METLIN ID=5666, HMP ID=HMDB00698 ] 474-74-8 Lithocholic acid glycine conjugate + 433.3192 1.1824 95.06 C15557 (434.3262, 10061.04)(435.3296, 3422.89)(436.3353, 461.79) FindByMolecularFeature C26 H43 N O4 5 HMDB00698 LMST05030009 L-O-Methylthreonine +7.0216 L-O-Methylthreonine [ C5 H11 N O3, overall=86.78, db=86.78, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine +7.0216 + 133.0736 7.0216 86.78 (134.0809, 24265.77)(135.0849, 1383.28) FindByMolecularFeature C5 H11 N O3 5 L-prolyl-L-proline +2.6462 L-prolyl-L-proline [ C10 H16 N2 O3, overall=60.10, db=60.10, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline +2.6462 + 212.1169 2.6462 60.1 (213.1239, 5910.56)(214.1273, 1671.15) FindByMolecularFeature C10 H16 N2 O3 5 HMDB11180 Lys Lys Lys +1.227 Lys Lys Lys [ C18 H38 N6 O4, overall=52.75, db=52.75, METLIN ID=18451 ] Lys Lys Lys +1.227 + 419.3241 1.227 52.75 (420.3314, 6858.18)(421.3344, 2151.21)(422.3419, 1195.41) FindByMolecularFeature C18 H38 N6 O4 5 Mandelonitrile Mandelonitrile [ C8 H7 N O, overall=32.92, db=32.92, CAS ID=532-28-5, KEGG ID=C00561, METLIN ID=63621 ] 532-28-5 Mandelonitrile + 133.0531 1.2116 32.92 C00561 (134.0602, 7677.32)(135.0708, 2286.72) FindByMolecularFeature C8 H7 N O 5 Methenamine Methenamine [ C6 H12 N4, overall=60.93, db=60.93, CAS ID=100-97-0, METLIN ID=43250 ] 100-97-0 Methenamine + 140.1057 7.5878005 60.93 (141.1129, 7524.14)(142.1242, 957.35)(143.118, 1484.8) FindByMolecularFeature C6 H12 N4 5 Methoxyhydroxymethylhydrocinnamic acid Methoxyhydroxymethylhydrocinnamic acid [ C11 H14 O4, overall=79.00, db=79.00, CAS ID=53832-93-2, METLIN ID=1504 ] 53832-93-2 Methoxyhydroxymethylhydrocinnamic acid + 188.1065 1.175 79 (211.097, 6824.81)(212.0994, 1145.77)(189.1194, 1500.95)(206.1385, 3320.01)(207.1418, 1123.56) FindByMolecularFeature C11 H14 O4 5 Methyl o-methoxyhippuric acid Methyl o-methoxyhippuric acid [ C11 H13 N O4, overall=71.21, db=71.21, METLIN ID=5659, HMP ID=HMDB00690 ] Methyl o-methoxyhippuric acid + 223.0845 7.1643996 71.21 (224.0918, 8329.45)(225.1002, 1343.2) FindByMolecularFeature C11 H13 N O4 5 HMDB00690 Mexacarbate +6.3808002 Mexacarbate [ C12 H18 N2 O2, overall=51.87, db=51.87, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate +6.3808002 + 222.137 6.3808002 51.87 C18952 (223.1443, 7687.94)(224.1399, 1935.04) FindByMolecularFeature C12 H18 N2 O2 5 MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp [ C26 H43 O3 P, overall=46.25, db=46.25, Lipid ID=LMST03020071, METLIN ID=42011 ] MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorvitamin D3 / 1?-hydroxy-24-(dimethylphosp + 434.2902 1.1506001 46.25 (435.2991, 3337.45)(436.3006, 1234.64) FindByMolecularFeature C26 H43 O3 P 5 LMST03020071 MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, [ C27 H34 F6 O3, overall=58.38, db=58.38, Lipid ID=LMST03020080, METLIN ID=42020 ] MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26, + 542.2206 1.4328 58.38 (543.2279, 3479.48)(544.2327, 1508.54)(545.2313, 834.78) FindByMolecularFeature C27 H34 F6 O3 5 LMST03020080 Midodrine Midodrine [ C12 H18 N2 O4, overall=55.39, db=55.39, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine + 254.1267 6.2244005 55.39 C07890 (277.1163, 2802.91)(255.1335, 3071.22)(256.1345, 890.8) FindByMolecularFeature C12 H18 N2 O4 5 N-(Acetyloxy)benzenamine N-(Acetyloxy)benzenamine [ C8 H9 N O2, overall=99.23, db=99.23, CAS ID=71825-04-2, KEGG ID=C02709, METLIN ID=65815 ] 71825-04-2 N-(Acetyloxy)benzenamine + 151.0636 1.2432001 99.23 C02709 (152.0709, 729108.3)(153.0743, 66832.22)(154.0776, 5287.01)(155.08, 701.93)(303.1374, 1733.83) FindByMolecularFeature C8 H9 N O2 5 N-alpha-Acetyl-L-2,4-diaminobutyrate N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=86.32, db=86.32, KEGG ID=C19929, METLIN ID=73433 ] N-alpha-Acetyl-L-2,4-diaminobutyrate + 160.0849 7.2206 86.32 C19929 (161.0922, 10605.87)(162.0943, 612.62) FindByMolecularFeature C6 H12 N2 O3 5 N-Hydroxy-L-phenylalanine +1.4333999 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=77.99, db=77.99, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.4333999 + 181.0743 1.4333999 77.99 C19712 (182.0816, 8235.39)(183.0832, 1197.67)(363.1572, 1949.07) FindByMolecularFeature C9 H11 N O3 5 N-Hydroxy-L-phenylalanine +6.0332 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=77.56, db=77.56, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +6.0332 + 181.0745 6.0332 77.56 C19712 (182.0818, 6785.99)(183.086, 982.86) FindByMolecularFeature C9 H11 N O3 5 Nordihydrocodeine +2.0882 Nordihydrocodeine [ C17 H21 N O3, overall=77.14, db=77.14, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine +2.0882 + 304.1783 2.0882 77.14 (305.1856, 4680.4)(306.1893, 1213.0) FindByMolecularFeature C17 H21 N O3 5 N-palmitoyl glycine N-palmitoyl glycine [ C18 H35 N O3, overall=54.92, db=54.92, Lipid ID=LMFA08020079, METLIN ID=75464 ] N-palmitoyl glycine + 313.2615 1.2702 54.92 (336.2468, 648.66)(314.2688, 2281.17)(315.2741, 1089.7) FindByMolecularFeature C18 H35 N O3 5 LMFA08020079 N-palmitoyl proline N-palmitoyl proline [ C21 H39 N O3, overall=66.22, db=66.22, Lipid ID=LMFA08020117, METLIN ID=75499 ] N-palmitoyl proline + 353.293 1.2823999 66.22 (376.2855, 642.13)(354.2998, 5822.02)(355.3022, 2060.41) FindByMolecularFeature C21 H39 N O3 5 LMFA08020117 n-Pentadecylamine +4.1962 n-Pentadecylamine [ C15 H33 N, overall=74.67, db=74.67, CAS ID=2570-26-5, METLIN ID=34540 ] 2570-26-5 n-Pentadecylamine +4.1962 + 227.2616 4.1962 74.67 (228.2689, 4861.13)(229.2725, 1210.95) FindByMolecularFeature C15 H33 N 5 Orthoform Orthoform [ C8 H9 N O3, overall=86.15, db=86.15, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform + 167.0582 7.6049995 86.15 C14171 (168.0654, 10986.8)(169.0693, 1115.13)(185.0941, 814.28) FindByMolecularFeature C8 H9 N O3 5 Pandamine Pandamine [ C31 H44 N4 O5, overall=69.76, db=69.76, CAS ID=10233-81-5, KEGG ID=C10012, METLIN ID=68091 ] 10233-81-5 Pandamine + 552.3314 6.428 69.76 C10012 (553.3387, 5917.02)(554.3406, 1445.03) FindByMolecularFeature C31 H44 N4 O5 5 PE(16:1(9Z)/0:0) +6.1692 PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=50.38, db=50.38, Lipid ID=LMGP02050010, METLIN ID=77676 ] PE(16:1(9Z)/0:0) +6.1692 + 451.2734 6.1692 50.38 (452.2807, 7206.68)(453.2833, 1025.84) FindByMolecularFeature C21 H42 N O7 P 5 LMGP02050010 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.4258 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H68 N O8 P, overall=93.37, db=93.37, Lipid ID=LMGP02010977, METLIN ID=77212 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.4258 + 389.7256 5.4258 93.37 (390.7323, 3785.68)(391.7355, 1078.39)(780.4583, 15656.23)(781.4621, 6211.29)(782.4651, 1805.61) FindByMolecularFeature C43 H68 N O8 P 5 LMGP02010977 Phenmedipham Phenmedipham [ C16 H16 N2 O4, overall=75.87, db=75.87, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ] 13684-63-4 Phenmedipham + 300.1119 1.3953999 75.87 C18420 (323.0995, 894.51)(301.1189, 11882.92)(302.1241, 2530.34)(318.1458, 3544.04)(319.1571, 867.33) FindByMolecularFeature C16 H16 N2 O4 5 PI(12:0/12:0) +7.3607993 PI(12:0/12:0) [ C33 H63 O13 P, overall=87.73, db=87.73, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +7.3607993 + 715.4281 7.3607993 87.73 (716.4354, 18121.97)(717.4376, 7490.03)(718.4425, 680.71) FindByMolecularFeature C33 H63 O13 P 5 LMGP06010962 Piperidine +5.9224 Piperidine [ C5 H11 N, overall=80.13, db=80.13, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +5.9224 + 85.089 5.9224 80.13 C01746 (86.0963, 12642.99)(87.0999, 1332.68)(103.1231, 1177.19) FindByMolecularFeature C5 H11 N 5 Plastoquinone-1 Plastoquinone-1 [ C13 H16 O2, overall=61.36, db=61.36, KEGG ID=C16694, METLIN ID=71287 ] Plastoquinone-1 + 226.0962 1.9602001 61.36 C16694 (227.1033, 5933.51)(228.1137, 1158.23)(229.0989, 604.13) FindByMolecularFeature C13 H16 O2 5 Prilocaine Prilocaine [ C13 H20 N2 O, overall=68.79, db=68.79, CAS ID=721-50-6, KEGG ID=C07531, METLIN ID=2073 ] 721-50-6 Prilocaine + 220.1575 5.186 68.79 C07531 (221.1648, 7011.51)(222.1667, 1738.41) FindByMolecularFeature C13 H20 N2 O 5 Promacyl Promacyl [ C16 H23 N O3, overall=91.15, db=91.15, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl + 277.1681 1.254 91.15 C18955 (300.1582, 677.44)(278.1754, 25064.82)(279.1791, 5083.01)(280.1858, 1387.13) FindByMolecularFeature C16 H23 N O3 5 Prosopinine Prosopinine [ C16 H33 N O3, overall=56.48, db=56.48, Lipid ID=LMSP01080049, METLIN ID=53949 ] Prosopinine + 287.2463 1.3132 56.48 (288.2536, 7378.37)(289.2531, 2303.52)(290.2479, 584.25) FindByMolecularFeature C16 H33 N O3 5 LMSP01080049 PS(19:0/18:4(6Z,9Z,12Z,15Z)) PS(19:0/18:4(6Z,9Z,12Z,15Z)) [ C43 H76 N O10 P, overall=44.24, db=44.24, Lipid ID=LMGP03010466, METLIN ID=78130 ] PS(19:0/18:4(6Z,9Z,12Z,15Z)) + 797.5256 1.1101999 44.24 (798.5336, 2703.43)(799.5345, 1234.3) FindByMolecularFeature C43 H76 N O10 P 5 LMGP03010466 Remikiren +5.3978 Remikiren [ C33 H50 N4 O6 S, overall=64.85, db=64.85, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +5.3978 + 647.3718 5.3978 64.85 C07465 (648.3791, 4292.96)(649.3832, 1680.26) FindByMolecularFeature C33 H50 N4 O6 S 5 Rubraflavone C +9.3562 Rubraflavone C [ C30 H34 O6, overall=45.66, db=45.66, Lipid ID=LMPK12110900, METLIN ID=49328 ] Rubraflavone C +9.3562 + 490.2392 9.3562 45.66 (491.2472, 3579.31)(492.2488, 831.94) FindByMolecularFeature C30 H34 O6 5 LMPK12110900 Secbumeton Secbumeton [ C10 H19 N5 O, overall=69.93, db=69.93, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ] 26259-45-0 Secbumeton + 247.1418 6.6774 69.93 C19106 (248.1491, 3791.31)(249.1511, 813.01) FindByMolecularFeature C10 H19 N5 O 5 Sucralose Sucralose [ C12 H19 Cl3 O8, overall=70.20, db=70.20, CAS ID=56038-13-2, KEGG ID=C12285, METLIN ID=69411 ] 56038-13-2 Sucralose + 413.0415 1.4248002 70.2 C12285 (414.0488, 2951.38)(415.053, 1163.52)(416.0454, 3129.35) FindByMolecularFeature C12 H19 Cl3 O8 5 Tauroursocholic acid +3.101 Tauroursocholic acid [ C26 H45 N O7 S, overall=74.43, db=74.43, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +3.101 + 515.2945 3.101 74.43 (516.3013, 4228.82)(517.3034, 1347.22)(518.3077, 674.54) FindByMolecularFeature C26 H45 N O7 S 5 LMST05040014 TG(18:0/14:0/16:1(9Z))[iso6] TG(18:0/14:0/16:1(9Z))[iso6] [ C51 H96 O6, overall=83.91, db=83.91, METLIN ID=61732, HMP ID=HMDB10426 ] TG(18:0/14:0/16:1(9Z))[iso6] + 821.7468 1.1138 83.91 (822.754, 9340.08)(823.7575, 4817.7)(824.7637, 2504.47)(825.7646, 275.68) FindByMolecularFeature C51 H96 O6 5 HMDB10426 TG(18:0/14:0/18:1(9Z))[iso6] TG(18:0/14:0/18:1(9Z))[iso6] [ C53 H100 O6, overall=60.14, db=60.14, METLIN ID=61735, HMP ID=HMDB10429 ] TG(18:0/14:0/18:1(9Z))[iso6] + 849.7777 1.2012 60.14 (850.7867, 2417.99)(851.789, 1652.7) FindByMolecularFeature C53 H100 O6 5 HMDB10429 Thalsimine +1.4256 Thalsimine [ C38 H40 N2 O7, overall=44.92, db=44.92, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine +1.4256 + 636.28 1.4256 44.92 C09661 (637.2873, 7236.75)(638.2892, 1768.26) FindByMolecularFeature C38 H40 N2 O7 5 Toluene Toluene [ C7 H8, overall=85.44, db=85.44, CAS ID=108-88-3, KEGG ID=C01455, METLIN ID=65600 ] 108-88-3 Toluene + 92.0628 1.1581999 85.44 C01455 (207.1133, 1866.74)(93.0701, 7536.03)(94.0729, 729.3) FindByMolecularFeature C7 H8 5 Trichostatin A +2.4312 Trichostatin A [ C17 H22 N2 O3, overall=67.98, db=67.98, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +2.4312 + 302.163 2.4312 67.98 (303.1704, 6732.25)(304.1748, 703.4)(305.1801, 672.35) FindByMolecularFeature C17 H22 N2 O3 5 LMPK01000055 Trp Trp Lys Trp Trp Lys [ C28 H34 N6 O4, overall=39.48, db=39.48, METLIN ID=18683 ] Trp Trp Lys + 540.2414 1.2412001 39.48 (541.2493, 2164.93)(542.2538, 1570.18) FindByMolecularFeature C28 H34 N6 O4 5 Tyr Thr Ala Tyr Thr Ala [ C16 H23 N3 O6, overall=72.44, db=72.44, METLIN ID=17633 ] Tyr Thr Ala + 370.1852 6.6468 72.44 (371.1925, 6677.09)(372.1958, 779.08)(373.1904, 567.33) FindByMolecularFeature C16 H23 N3 O6 5 Val Ile Val Ile [ C11 H22 N2 O3, overall=86.12, db=86.12, METLIN ID=23923 ] Val Ile + 230.1634 8.787001 86.12 (231.1708, 10332.97)(232.1736, 1412.84) FindByMolecularFeature C11 H22 N2 O3 5 (10S)-Juvenile hormone III diol (10S)-Juvenile hormone III diol [ C16 H28 O4, overall=44.88, db=44.88, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ] (10S)-Juvenile hormone III diol + 284.1993 1.3235 44.88 C16505 (307.1909, 956.84)(285.2066, 3809.91)(286.2044, 1798.2)(569.4038, 1020.45)(570.4171, 739.48) FindByMolecularFeature C16 H28 O4 4 (4OH,8Z,t18:1) sphingosine (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=59.64, db=59.64, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine + 315.2776 1.33725 59.64 (316.2849, 3750.66)(317.2865, 1401.64) FindByMolecularFeature C18 H37 N O3 4 LMSP01080009 (E)-2-Butenyl-4-methyl-threonine +6.1850004 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=42.28, db=42.28, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +6.1850004 + 187.1211 6.1850004 42.28 C12029 (188.1283, 4346.03)(189.1261, 1628.79) FindByMolecularFeature C9 H17 N O3 4 ?-Hexalactone +1.1795 ?-Hexalactone [ C6 H10 O2, overall=33.19, db=33.19, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone +1.1795 + 114.0679 1.1795 33.19 (115.0749, 1975.35)(246.1711, 1891.11)(229.1427, 2490.02)(230.1429, 1279.97) FindByMolecularFeature C6 H10 O2 4 HMDB00453 ?-PHENYL-gamma-Aminobutyric Acid +5.30375 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=72.04, db=72.04, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +5.30375 + 179.0951 5.30375 72.04 (180.1024, 5066.11)(181.107, 895.49) FindByMolecularFeature C10 H13 N O2 4 1-(5-Hydroxy-2-pyrimidinyl)piperazine 1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=75.37, db=75.37, CAS ID=55745-85-2, METLIN ID=1453 ] 55745-85-2 1-(5-Hydroxy-2-pyrimidinyl)piperazine + 180.1001 2.0795 75.37 (203.0901, 2626.29)(181.1072, 9760.72)(182.1148, 1159.29)(198.1344, 3561.58) FindByMolecularFeature C8 H12 N4 O 4 1,1-Diphenyl-2-(4-methoxyphenyl)propene 1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=77.51, db=77.51, KEGG ID=C15179, METLIN ID=70669 ] 1,1-Diphenyl-2-(4-methoxyphenyl)propene + 322.1349 5.8492503 77.51 C15179 (323.1425, 16862.78)(324.1459, 3572.94)(325.1442, 1336.37) FindByMolecularFeature C22 H20 O 4 1',2'-Dihydrochlorobactene 1',2'-Dihydrochlorobactene [ C40 H54, overall=61.34, db=61.34, Lipid ID=LMPR01070164, KEGG ID=C15910, METLIN ID=41419 ] 1',2'-Dihydrochlorobactene + 556.4068 4.291 61.34 C15910 (557.4129, 2509.18)(558.4107, 1188.47) FindByMolecularFeature C40 H54 4 LMPR01070164 1,3-Butadiene 1,3-Butadiene [ C4 H6, overall=47.16, db=47.16, CAS ID=106-99-0, KEGG ID=C16450, METLIN ID=71203 ] 106-99-0 1,3-Butadiene + 54.0464 1.85625 47.16 C16450 (131.0811, 1593.64)(55.054, 4328.3)(72.0807, 3339.22) FindByMolecularFeature C4 H6 4 1,4-Dioxane 1,4-Dioxane [ C4 H8 O2, overall=70.70, db=70.70, CAS ID=123-91-1, KEGG ID=C14440, METLIN ID=70063 ] 123-91-1 1,4-Dioxane + 88.0529 1.70725 70.7 C14440 (89.0599, 8177.86)(90.06, 771.44)(177.1152, 830.57) FindByMolecularFeature C4 H8 O2 4 1055.2809@1.0444999 1055.2809@1.0444999 + 1055.2809 1.0444999 (1056.2882, 2756.41)(1057.2812, 2423.87)(1058.2722, 2321.37)(1059.2703, 1422.31)(1060.2683, 842.1) FindByMolecularFeature 4 1082.7946@5.6969995 1082.7946@5.6969995 + 1082.7946 5.6969995 (1083.801, 1823.75)(1084.8007, 1131.35) FindByMolecularFeature 4 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=62.98, db=62.98, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid + 212.1425 1.1915 62.98 (213.1504, 2768.2)(214.1473, 579.99)(230.1747, 1248.51)(442.3206, 711.67)(425.2905, 2300.37)(426.2929, 1817.14) FindByMolecularFeature C12 H20 O3 4 LMFA01030787 10-nitro-9E-octadecenoic acid +1.10425 10-nitro-9E-octadecenoic acid [ C18 H33 N O4, overall=46.12, db=46.12, Lipid ID=LMFA01120003, METLIN ID=74886 ] 10-nitro-9E-octadecenoic acid +1.10425 + 327.2402 1.10425 46.12 (350.2279, 1035.77)(328.2489, 3176.16)(329.2554, 1315.2) FindByMolecularFeature C18 H33 N O4 4 LMFA01120003 1108.5476@1.04275 1108.5476@1.04275 + 1108.5476 1.04275 (1109.555, 6968.93)(1110.5568, 4292.83)(1111.561, 2110.26)(1126.581, 4869.6)(1127.5835, 3351.91)(1128.5873, 1708.71) FindByMolecularFeature 4 1109.7795@5.6805 1109.7795@5.6805 + 1109.7795 5.6805 (1110.7869, 5400.09)(1111.789, 1261.7) FindByMolecularFeature 4 1131.2806@1.01925 1131.2806@1.01925 + 1131.2806 1.01925 (1132.3065, 6399.54)(1133.3055, 3767.08)(1134.2928, 2375.07)(1135.2948, 749.11) FindByMolecularFeature 4 1218.7678@5.6942496 1218.7678@5.6942496 + 1218.7678 5.6942496 (1219.7769, 2037.35)(1220.7743, 875.94) FindByMolecularFeature 4 1222.3347@1.00775 1222.3347@1.00775 + 1222.3347 1.00775 (1223.342, 5749.97)(1224.3417, 4126.32)(1225.3408, 2011.0)(1226.339, 943.2) FindByMolecularFeature 4 1296.352@1.01225 1296.352@1.01225 + 1296.352 1.01225 (1297.3593, 3083.77)(1298.3594, 2545.03)(1299.3574, 1364.59) FindByMolecularFeature 4 12-amino-octadecanoic acid 12-amino-octadecanoic acid [ C18 H37 N O2, overall=80.56, db=80.56, METLIN ID=35927 ] 12-amino-octadecanoic acid + 299.2822 4.17725 80.56 (300.2895, 5965.98)(301.2933, 1498.98) FindByMolecularFeature C18 H37 N O2 4 12-oxo-10Z-octadecenoic acid +1.3195 12-oxo-10Z-octadecenoic acid [ C18 H32 O3, overall=66.60, db=66.60, METLIN ID=35813 ] 12-oxo-10Z-octadecenoic acid +1.3195 + 296.2376 1.3195 66.6 (319.2271, 23958.09)(320.231, 5342.64)(321.2394, 1385.21)(297.2429, 3125.67)(314.2694, 1542.99) FindByMolecularFeature C18 H32 O3 4 13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one 13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one [ C21 H24 O3, overall=78.77, db=78.77, CAS ID=40559-29-3, METLIN ID=3090 ] 40559-29-3 13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-yn-3-one + 324.1716 6.11725 78.77 (325.1789, 5340.12)(326.1847, 1139.12) FindByMolecularFeature C21 H24 O3 4 13-hydroxy-docosanoic acid 13-hydroxy-docosanoic acid [ C22 H44 O3, overall=83.10, db=83.10, Lipid ID=LMFA01050210, METLIN ID=74587 ] 13-hydroxy-docosanoic acid + 373.3549 4.0150003 83.1 (374.3622, 4583.61)(375.3659, 1127.71) FindByMolecularFeature C22 H44 O3 4 LMFA01050210 15(S)-HETE-biotin 15(S)-HETE-biotin [ C30 H48 N4 O4 S, overall=66.88, db=66.88, METLIN ID=45652 ] 15(S)-HETE-biotin + 577.3673 4.1365 66.88 (578.3746, 4156.65)(579.3773, 1256.77) FindByMolecularFeature C30 H48 N4 O4 S 4 15(S)-HETE-biotin +4.476 15(S)-HETE-biotin [ C30 H48 N4 O4 S, overall=66.16, db=66.16, METLIN ID=45652 ] 15(S)-HETE-biotin +4.476 + 577.3671 4.476 66.16 (578.3744, 2505.09)(579.377, 924.41) FindByMolecularFeature C30 H48 N4 O4 S 4 1585.6914@5.6945004 1585.6914@5.6945004 + 1585.6914 5.6945004 (1586.696, 1748.53)(1587.7004, 1252.04) FindByMolecularFeature 4 191.1163@6.673 191.1163@6.673 + 191.1163 6.673 (192.1236, 6975.11)(193.1337, 1193.66)(194.1179, 6304.25)(195.1219, 524.25)(196.132, 2740.76) FindByMolecularFeature 4 1-Aminocyclohexanecarboxylic acid +1.9605 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=87.20, db=87.20, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +1.9605 + 143.0948 1.9605 87.2 (144.1021, 16030.26)(145.1049, 1443.96) FindByMolecularFeature C7 H13 N O2 4 HMDB02279 1-Aminocyclohexanecarboxylic acid +5.94425 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=49.80, db=49.80, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +5.94425 + 143.0948 5.94425 49.8 (144.1021, 16168.45)(145.1074, 5380.71) FindByMolecularFeature C7 H13 N O2 4 HMDB02279 2 -(Butylamido)-4-hydroxybutanoic acid 2 -(Butylamido)-4-hydroxybutanoic acid [ C8 H15 N O4, overall=55.67, db=55.67, KEGG ID=C11843, METLIN ID=69240 ] 2 -(Butylamido)-4-hydroxybutanoic acid + 189.1011 6.30475 55.67 C11843 (212.0922, 2457.94)(190.1083, 4057.23)(191.1123, 993.06) FindByMolecularFeature C8 H15 N O4 4 2-(N-morpholino)ethanesulfonic acid 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=53.58, db=53.58, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid + 195.0543 1.7594999 53.58 (196.0613, 2369.14)(213.0882, 8019.38)(214.0994, 1359.99) FindByMolecularFeature C6 H13 N O4 S 4 2,4-Diamino-6,7-dimethoxyquinazoline +2.2867498 2,4-Diamino-6,7-dimethoxyquinazoline [ C10 H12 N4 O2, overall=82.34, db=82.34, CAS ID=60547-96-8, METLIN ID=2461 ] 60547-96-8 2,4-Diamino-6,7-dimethoxyquinazoline +2.2867498 + 220.095 2.2867498 82.34 (221.1023, 18199.72)(222.1058, 2059.09) FindByMolecularFeature C10 H12 N4 O2 4 296.1727@6.52725 296.1727@6.52725 + 296.1727 6.52725 (297.18, 5303.82)(298.1773, 2305.11)(299.1722, 3440.94) FindByMolecularFeature 4 2-Benzimidazolylguanidine +6.064 2-Benzimidazolylguanidine [ C8 H9 N5, overall=63.65, db=63.65, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ] 5418-95-1 2-Benzimidazolylguanidine +6.064 + 175.0867 6.064 63.65 C10898 (198.0764, 4867.85)(199.0788, 925.32)(176.092, 4523.7)(177.0972, 844.96) FindByMolecularFeature C8 H9 N5 4 2-demethylmenaquinone-8 2-demethylmenaquinone-8 [ C50 H70 O2, overall=40.28, db=40.28, Lipid ID=LMPR02030027, METLIN ID=53845 ] 2-demethylmenaquinone-8 + 724.5141 5.10675 40.28 (725.5218, 3161.19)(726.5249, 1241.56) FindByMolecularFeature C50 H70 O2 4 LMPR02030027 2E,4E,8E,10E-Dodecatetraenedioic acid 2E,4E,8E,10E-Dodecatetraenedioic acid [ C12 H14 O4, overall=73.89, db=73.89, METLIN ID=35967 ] 2E,4E,8E,10E-Dodecatetraenedioic acid + 244.0706 2.275 73.89 (245.077, 4285.3)(246.0855, 648.35) FindByMolecularFeature C12 H14 O4 4 2-Hexynoic acid, 6-hydroxy- +7.24475 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=46.29, db=46.29, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +7.24475 + 150.0279 7.24475 46.29 (151.0353, 21021.43)(152.0369, 3969.8) FindByMolecularFeature C6 H8 O3 4 LMFA01050273 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.384 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=63.75, db=63.75, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.384 + 405.1423 2.384 63.75 (406.1492, 3452.44)(407.1636, 863.77) FindByMolecularFeature C20 H20 O8 4 LMPK12111611 2-methyl-tridecanedioic acid 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=56.11, db=56.11, Lipid ID=LMFA01170015, METLIN ID=74906 ] 2-methyl-tridecanedioic acid + 258.1835 1.1765001 56.11 (281.1755, 1105.06)(259.1938, 2239.19)(276.2166, 10701.83)(277.2179, 3408.3) FindByMolecularFeature C14 H26 O4 4 LMFA01170015 2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid 2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid [ C18 H30 O5, overall=52.88, db=52.88, Lipid ID=LMFA02000031, METLIN ID=74953 ] 2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid + 343.2334 1.1702499 52.88 (344.2406, 4998.98)(345.2453, 1246.12)(346.2367, 538.45) FindByMolecularFeature C18 H30 O5 4 LMFA02000031 3,3'-Dimethoxybenzidine 3,3'-Dimethoxybenzidine [ C14 H16 N2 O2, overall=66.70, db=66.70, CAS ID=119-90-4, KEGG ID=C19231, METLIN ID=72954 ] 119-90-4 3,3'-Dimethoxybenzidine + 244.1219 1.2195 66.7 C19231 (245.1294, 4174.72)(246.1329, 1138.3)(247.1311, 618.0) FindByMolecularFeature C14 H16 N2 O2 4 3,3-Dimethyl-butanoic acid 3,3-Dimethyl-butanoic acid [ C6 H12 O2, overall=53.21, db=53.21, Lipid ID=LMFA01020079, CAS ID=1070-83-3, METLIN ID=4480 ] 1070-83-3 3,3-Dimethyl-butanoic acid + 116.0839 1.38325 53.21 (255.16, 1175.88)(117.091, 4224.68)(118.0868, 677.69) FindByMolecularFeature C6 H12 O2 4 LMFA01020079 3,6-dioxo-decanoic acid +6.77 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=84.98, db=84.98, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +6.77 + 217.1316 6.77 84.98 (218.1388, 34042.57)(219.1431, 3655.33) FindByMolecularFeature C10 H16 O4 4 LMFA01060079 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=49.86, db=49.86, METLIN ID=42711 ] 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid + 424.2836 1.336 49.86 (447.273, 1197.61)(425.2906, 2642.16)(426.2886, 1273.94)(442.3156, 1666.0)(443.3038, 302.44)(444.3036, 887.12) FindByMolecularFeature C24 H40 O6 4 3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid 3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=64.38, db=64.38, METLIN ID=42693 ] 3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid + 430.2687 1.8400002 64.38 (431.2759, 4918.15)(432.2815, 1392.35)(433.2724, 739.91) FindByMolecularFeature C24 H40 O5 4 3-Acetamidopropanal +6.6522503 3-Acetamidopropanal [ C5 H9 N O2, overall=70.91, db=70.91, KEGG ID=C18170, METLIN ID=72070 ] 3-Acetamidopropanal +6.6522503 + 115.0635 6.6522503 70.91 C18170 (116.0708, 8387.44)(117.0665, 853.49) FindByMolecularFeature C5 H9 N O2 4 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid [ C26 H42 O5, overall=62.11, db=62.11, Lipid ID=LMST04030199, METLIN ID=84887 ] 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid + 451.3296 1.482 62.11 (452.3364, 7681.5)(453.3359, 1514.24) FindByMolecularFeature C26 H42 O5 4 LMST04030199 3-Dehydrocarnitine +6.7865 3-Dehydrocarnitine [ C7 H14 N O3, overall=87.45, db=87.45, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +6.7865 + 159.0899 6.7865 87.45 C02636 (182.0799, 768.42)(160.097, 24398.82)(161.1002, 2104.4) FindByMolecularFeature C7 H14 N O3 4 3-Deoxy-3-azido-25-hydroxyvitamin D3 3-Deoxy-3-azido-25-hydroxyvitamin D3 [ C27 H43 N3 O, overall=71.81, db=71.81, Lipid ID=LMST03020677, METLIN ID=42603 ] 3-Deoxy-3-azido-25-hydroxyvitamin D3 + 447.321 1.0905 71.81 (448.3282, 4365.5)(449.3312, 1647.17)(450.3357, 864.61) FindByMolecularFeature C27 H43 N3 O 4 LMST03020677 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone [ C30 H38 O5, overall=59.37, db=59.37, Lipid ID=LMPK12120523, METLIN ID=52326 ] 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone + 495.3013 4.02375 59.37 (496.3086, 3295.98)(497.3134, 1064.57) FindByMolecularFeature C30 H38 O5 4 LMPK12120523 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid [ C27 H50 O9, overall=58.52, db=58.52, Lipid ID=LMFA13030001, METLIN ID=46612 ] 3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid + 540.3307 6.73275 58.52 (541.338, 15552.48)(542.3411, 3519.87) FindByMolecularFeature C27 H50 O9 4 LMFA13030001 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.47975 3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=70.62, db=70.62, Lipid ID=LMST04010333, METLIN ID=84642 ] 3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.47975 + 370.2505 1.47975 70.62 (371.2584, 3686.15)(372.2617, 1318.98)(373.2659, 1098.76) FindByMolecularFeature C24 H34 O3 4 LMST04010333 400.7564@5.658 400.7564@5.658 + 400.7564 5.658 (401.7638, 11003.5)(402.7671, 954.88) FindByMolecularFeature 4 415.1913@1.2162501 415.1913@1.2162501 + 415.1913 1.2162501 (416.1986, 4246.85)(417.2041, 2465.9)(418.2065, 848.45) FindByMolecularFeature 4 4-Amino-2-nitrotoluene +2.29125 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=94.52, db=94.52, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +2.29125 + 152.0585 2.29125 94.52 C18320 (153.0656, 33144.67)(154.0693, 2964.52)(155.0793, 732.46) FindByMolecularFeature C7 H8 N2 O2 4 4-Dimethylamino-L-phenylalanine +6.7560005 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=78.01, db=78.01, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +6.7560005 + 208.1214 6.7560005 78.01 C18619 (209.1287, 9039.37)(210.1305, 1633.74)(226.1536, 638.07) FindByMolecularFeature C11 H16 N2 O2 4 4-Isopropylbenzoic acid 4-Isopropylbenzoic acid [ C10 H12 O2, overall=57.38, db=57.38, CAS ID=536-66-3, KEGG ID=C06578, METLIN ID=44724 ] 536-66-3 4-Isopropylbenzoic acid + 164.0846 1.2615 57.38 C06578 (165.0919, 3763.14)(166.0943, 1066.46)(167.0934, 3005.08)(329.1738, 674.0) FindByMolecularFeature C10 H12 O2 4 4-Oxo-1-(3-pyridyl)-1-butanone 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=62.73, db=62.73, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone + 163.0637 1.4430001 62.73 C19567 (164.071, 5788.38)(165.0751, 1290.23)(344.1647, 786.23)(327.1324, 1780.13)(328.1322, 778.89) FindByMolecularFeature C9 H9 N O2 4 4-PIOL +7.76625 4-PIOL [ C8 H12 N2 O2, overall=76.00, db=76.00, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL +7.76625 + 168.0898 7.76625 76 C13710 (169.0971, 5722.1)(170.0978, 772.58) FindByMolecularFeature C8 H12 N2 O2 4 4-tert-Octylphenol 4-tert-Octylphenol [ C14 H22 O, overall=86.49, db=86.49, CAS ID=140-66-9, KEGG ID=C14205, METLIN ID=69877 ] 140-66-9 4-tert-Octylphenol + 206.1674 1.19575 86.49 C14205 (207.1746, 15953.42)(208.1775, 2598.95) FindByMolecularFeature C14 H22 O 4 4Z-tetradecenoic acid +1.25875 4Z-tetradecenoic acid [ C14 H26 O2, overall=47.61, db=47.61, METLIN ID=34912 ] 4Z-tetradecenoic acid +1.25875 + 226.1933 1.25875 47.61 (475.3771, 760.11)(227.2006, 4130.49)(244.2266, 1601.66) FindByMolecularFeature C14 H26 O2 4 4Z-tetradecenoic acid +1.3352499 4Z-tetradecenoic acid [ C14 H26 O2, overall=7.73, db=7.73, METLIN ID=34912 ] 4Z-tetradecenoic acid +1.3352499 + 226.1915 1.3352499 7.73 (249.1837, 699.48)(227.1993, 2257.89)(228.1956, 965.35)(229.1956, 1169.6) FindByMolecularFeature C14 H26 O2 4 5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin 5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin [ C15 H12 N2 O4, overall=79.52, db=79.52, CAS ID=35531-90-9, METLIN ID=1855 ] 35531-90-9 5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin + 301.1067 2.053 79.52 (302.114, 16618.85)(303.1184, 3418.78) FindByMolecularFeature C15 H12 N2 O4 4 561.8378@6.676 561.8378@6.676 + 561.8378 6.676 (562.8451, 22843.2)(563.8475, 2814.31) FindByMolecularFeature 4 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=46.08, db=46.08, Lipid ID=LMFA01040028, METLIN ID=74460 ] 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid + 371.234 5.684 46.08 (372.2412, 13156.26)(373.244, 1353.77) FindByMolecularFeature C19 H30 O6 4 LMFA01040028 5-Hydroxydopamine +6.5967503 5-Hydroxydopamine [ C8 H11 N O3, overall=53.93, db=53.93, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +6.5967503 + 169.0745 6.5967503 53.93 (170.0818, 4298.06)(171.0812, 1017.53) FindByMolecularFeature C8 H11 N O3 4 HMDB04817 5Z,9Z-Tridecadienyl acetate +1.1930001 5Z,9Z-Tridecadienyl acetate [ C15 H26 O2, overall=42.75, db=42.75, Lipid ID=LMFA05000326, METLIN ID=46277 ] 5Z,9Z-Tridecadienyl acetate +1.1930001 + 238.1945 1.1930001 42.75 (239.1997, 2811.43)(256.2282, 5163.07) FindByMolecularFeature C15 H26 O2 4 LMFA05000326 6-(alpha-D-Glucosaminyl)-1D-myo-inositol 6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=76.98, db=76.98, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ] 6-(alpha-D-Glucosaminyl)-1D-myo-inositol + 341.1323 2.6295 76.98 C15658 (342.1394, 6421.16)(343.1461, 909.6) FindByMolecularFeature C12 H23 N O10 4 HMDB11668 671.5474@1.0775 671.5474@1.0775 + 671.5474 1.0775 (672.5547, 1746.66)(673.5583, 981.91)(674.5715, 3018.89)(675.5701, 1543.4)(676.5848, 1313.55) FindByMolecularFeature 4 6-Hydroxyindolelactate +1.861 6-Hydroxyindolelactate [ C11 H11 N O4, overall=72.91, db=72.91, KEGG ID=C05657, METLIN ID=66327 ] 6-Hydroxyindolelactate +1.861 + 221.0691 1.861 72.91 C05657 (222.0766, 2036.71)(239.103, 9245.15)(240.1062, 1342.6)(241.1112, 1121.52) FindByMolecularFeature C11 H11 N O4 4 6-Sialyl-N-acetyllactosamine 6-Sialyl-N-acetyllactosamine [ C25 H42 N2 O19, overall=54.00, db=54.00, CAS ID=78969-47-8, METLIN ID=58472, HMP ID=HMDB06584 ] 78969-47-8 6-Sialyl-N-acetyllactosamine + 674.2413 1.4389999 54 (675.2481, 2371.08)(676.2497, 1100.3) FindByMolecularFeature C25 H42 N2 O19 4 HMDB06584 7,8-Diaminononanoate 7,8-Diaminononanoate [ C9 H20 N2 O2, overall=96.80, db=96.80, CAS ID=21738-21-6, KEGG ID=C01037, METLIN ID=3324 ] 21738-21-6 7,8-Diaminononanoate + 188.1525 9.892 96.8 C01037 (189.1598, 38502.52)(190.1631, 5355.02)(191.1643, 706.51) FindByMolecularFeature C9 H20 N2 O2 4 737.617@1.01775 737.617@1.01775 + 737.617 1.01775 (738.6243, 2467.69)(739.6291, 1263.88)(740.6402, 4535.96)(741.643, 2091.33)(742.6386, 665.21) FindByMolecularFeature 4 7-Oxoheptanoic acid +6.91475 7-Oxoheptanoic acid [ C7 H12 O3, overall=62.27, db=62.27, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +6.91475 + 161.1055 6.91475 62.27 C16590 (162.1128, 10420.64)(163.121, 1514.11) FindByMolecularFeature C7 H12 O3 4 7-Tridecenoic acid; C13:1n-6 +1.0925 7-Tridecenoic acid; C13:1n-6 [ C13 H24 O2, overall=47.22, db=47.22, Lipid ID=LMFA01030595, METLIN ID=74252 ] 7-Tridecenoic acid; C13:1n-6 +1.0925 + 212.1787 1.0925 47.22 (235.1686, 1140.16)(447.3471, 1482.0)(213.1852, 1574.19)(425.363, 726.44) FindByMolecularFeature C13 H24 O2 4 LMFA01030595 839.6485@1.00825 839.6485@1.00825 + 839.6485 1.00825 (840.6558, 2557.85)(841.6608, 1215.88)(842.6748, 1376.43)(843.6811, 744.22) FindByMolecularFeature 4 8Z-undecenoic acid 8Z-undecenoic acid [ C11 H20 O2, overall=31.69, db=31.69, METLIN ID=34886 ] 8Z-undecenoic acid + 184.1473 1.29375 31.69 (207.1378, 1397.12)(391.2841, 4099.44)(392.2883, 812.99)(393.2947, 1450.62)(185.154, 3146.3) FindByMolecularFeature C11 H20 O2 4 9,10-epoxy-13-oxo-11-octadecenoic acid 9,10-epoxy-13-oxo-11-octadecenoic acid [ C18 H30 O4, overall=85.03, db=85.03, METLIN ID=35865 ] 9,10-epoxy-13-oxo-11-octadecenoic acid + 310.2146 1.3752501 85.03 (333.2054, 928.48)(311.2215, 16279.63)(312.2249, 3414.99)(328.2498, 591.31) FindByMolecularFeature C18 H30 O4 4 9,10-epoxy-13-oxo-11-octadecenoic acid +1.129 9,10-epoxy-13-oxo-11-octadecenoic acid [ C18 H30 O4, overall=58.28, db=58.28, METLIN ID=35865 ] 9,10-epoxy-13-oxo-11-octadecenoic acid +1.129 + 310.2137 1.129 58.28 (333.2045, 936.46)(311.2224, 2556.4)(312.2285, 812.08)(328.2488, 2860.01)(329.247, 905.16) FindByMolecularFeature C18 H30 O4 4 998.2808@1.00875 998.2808@1.00875 + 998.2808 1.00875 (999.2881, 22103.15)(1000.2866, 21064.71)(1001.2866, 13204.66) FindByMolecularFeature 4 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one [ C20 H29 Cl O3, overall=63.66, db=63.66, KEGG ID=C15400, METLIN ID=70869 ] 9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one + 352.1835 1.3314999 63.66 C15400 (353.1897, 2524.26)(354.1931, 780.06)(355.1885, 551.0) FindByMolecularFeature C20 H29 Cl O3 4 9-hydroxy-16-oxo-hexadecanoic acid 9-hydroxy-16-oxo-hexadecanoic acid [ C16 H30 O4, overall=62.42, db=62.42, Lipid ID=LMFA01170059, METLIN ID=74929 ] 9-hydroxy-16-oxo-hexadecanoic acid + 286.2153 1.13325 62.42 (287.2226, 4825.7)(288.2213, 1318.13)(304.2519, 1346.73) FindByMolecularFeature C16 H30 O4 4 LMFA01170059 9Z,12E,15Z-octadecatrienoic acid +1.33575 9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=67.17, db=67.17, METLIN ID=35016 ] 9Z,12E,15Z-octadecatrienoic acid +1.33575 + 278.2269 1.33575 67.17 (301.2164, 15095.44)(302.2192, 3060.98)(279.2323, 1752.05)(280.247, 783.74)(296.2558, 922.52) FindByMolecularFeature C18 H30 O2 4 Acetone cyanohydrin Acetone cyanohydrin [ C4 H7 N O, overall=64.61, db=64.61, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ] 75-86-5 Acetone cyanohydrin + 85.0529 2.101 64.61 C02659 (86.06, 8017.19)(87.0625, 1313.55) FindByMolecularFeature C4 H7 N O 4 Acetylagmatine Acetylagmatine [ C7 H16 N4 O, overall=72.09, db=72.09, CAS ID=3031-89-8, KEGG ID=C02131, METLIN ID=65718 ] 3031-89-8 Acetylagmatine + 194.1141 6.92375 72.09 C02131 (195.1215, 9232.38)(196.131, 1052.28)(197.1292, 649.14) FindByMolecularFeature C7 H16 N4 O 4 Acetyleugenol Acetyleugenol [ C12 H14 O3, overall=18.35, db=18.35, CAS ID=93-28-7, KEGG ID=C14567, METLIN ID=70162 ] 93-28-7 Acetyleugenol + 206.097 1.5692501 18.35 C14567 (207.1046, 1263.03)(224.1312, 2875.51) FindByMolecularFeature C12 H14 O3 4 Aknadicine Aknadicine [ C19 H23 N O5, overall=79.57, db=79.57, CAS ID=24148-89-8, KEGG ID=C09325, METLIN ID=67603 ] 24148-89-8 Aknadicine + 345.1581 1.3425 79.57 C09325 (368.1441, 810.88)(346.1653, 5451.01)(347.1687, 1408.58) FindByMolecularFeature C19 H23 N O5 4 Albomaculine Albomaculine [ C19 H23 N O5, overall=83.01, db=83.01, CAS ID=668-63-3, KEGG ID=C08515, METLIN ID=67036 ] 668-63-3 Albomaculine + 345.157 6.389 83.01 C08515 (346.1642, 3128.12)(347.1674, 685.37) FindByMolecularFeature C19 H23 N O5 4 allopurinol +3.156 allopurinol [ C5 H4 N4 O, overall=51.93, db=51.93, CAS ID=315-30-0, KEGG ID=C06816, METLIN ID=865 ] 315-30-0 allopurinol +3.156 + 136.0386 3.156 51.93 C06816 (137.0459, 5906.61)(138.0552, 928.07)(139.0517, 1023.87) FindByMolecularFeature C5 H4 N4 O 4 all-trans-hexaprenyl diphosphate +5.21775 all-trans-hexaprenyl diphosphate [ C30 H52 O7 P2, overall=73.74, db=73.74, Lipid ID=LMPR03030005, KEGG ID=C01230, METLIN ID=53853 ] all-trans-hexaprenyl diphosphate +5.21775 + 603.3452 5.21775 73.74 C01230 (604.3543, 3653.34)(605.3571, 1201.1) FindByMolecularFeature C30 H52 O7 P2 4 LMPR03030005 alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol [ C9 H13 N3 O2, overall=76.22, db=76.22, KEGG ID=C19581, METLIN ID=73243 ] alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol + 212.1276 6.26425 76.22 C19581 (213.1348, 28511.71)(214.1409, 3744.08) FindByMolecularFeature C9 H13 N3 O2 4 alpha-Amylcinnamaldehyde alpha-Amylcinnamaldehyde [ C14 H18 O, overall=75.07, db=75.07, CAS ID=122-40-7, KEGG ID=C12288, METLIN ID=69414 ] 122-40-7 alpha-Amylcinnamaldehyde + 224.1164 2.041 75.07 C12288 (225.1236, 7114.62)(226.1286, 1317.03) FindByMolecularFeature C14 H18 O 4 Anastrozole Anastrozole [ C17 H19 N5, overall=63.39, db=63.39, CAS ID=120511-73-1, KEGG ID=C08159, METLIN ID=555 ] 120511-73-1 Anastrozole + 310.1889 6.55825 63.39 C08159 (311.1965, 4235.99)(312.1983, 1286.84) FindByMolecularFeature C17 H19 N5 4 Anthranilic acid +5.6640005 Anthranilic acid [ C7 H7 N O2, overall=63.18, db=63.18, CAS ID=118-92-3, KEGG ID=C00108, METLIN ID=317 ] 118-92-3 Anthranilic acid +5.6640005 + 137.0476 5.6640005 63.18 C00108 (138.0548, 11993.45)(139.0556, 2000.87) FindByMolecularFeature C7 H7 N O2 4 Arecoline Arecoline [ C8 H13 N O2, overall=85.58, db=85.58, CAS ID=300-08-3, KEGG ID=C10129, METLIN ID=43570 ] 300-08-3 Arecoline + 155.0949 1.4455 85.58 C10129 (156.1021, 12609.17)(157.1046, 888.7) FindByMolecularFeature C8 H13 N O2 4 Asn Arg His Asn Arg His [ C16 H27 N9 O5, overall=70.75, db=70.75, METLIN ID=22946 ] Asn Arg His + 447.1973 7.046 70.75 (448.204, 3611.61)(449.2071, 1013.45) FindByMolecularFeature C16 H27 N9 O5 4 Atorvastatin +1.8387501 Atorvastatin [ C33 H35 F N2 O5, overall=61.21, db=61.21, CAS ID=134523-00-5, KEGG ID=C06834, METLIN ID=1136, HMP ID=HMDB05006 ] 134523-00-5 Atorvastatin +1.8387501 + 558.2519 1.8387501 61.21 C06834 (559.26, 2776.66)(560.263, 1587.63) FindByMolecularFeature C33 H35 F N2 O5 4 HMDB05006 Bestatin +3.3625 Bestatin [ C16 H24 N2 O4, overall=74.51, db=74.51, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +3.3625 + 308.174 3.3625 74.51 C00732 (331.1613, 939.12)(309.1811, 3536.3)(310.1866, 811.48)(311.1858, 461.72) FindByMolecularFeature C16 H24 N2 O4 4 Bis (2-hydroxypropyl) amine +5.68275 Bis (2-hydroxypropyl) amine [ C6 H15 N O2, overall=87.10, db=87.10, CAS ID=110-97-4, METLIN ID=44741 ] 110-97-4 Bis (2-hydroxypropyl) amine +5.68275 + 155.0923 5.68275 87.1 (156.0996, 48628.12)(157.1027, 4130.74) FindByMolecularFeature C6 H15 N O2 4 Brucine Brucine [ C23 H26 N2 O4, overall=77.92, db=77.92, CAS ID=4845-99-2, KEGG ID=C09084, METLIN ID=43921 ] 4845-99-2 Brucine + 394.1901 1.40775 77.92 C09084 (395.1973, 3937.61)(396.2009, 1171.05) FindByMolecularFeature C23 H26 N2 O4 4 butalbital butalbital [ C11 H16 N2 O3, overall=69.42, db=69.42, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital + 224.1168 1.67575 69.42 (225.1239, 10265.01)(226.1259, 2269.57) FindByMolecularFeature C11 H16 N2 O3 4 butalbital +2.6065 butalbital [ C11 H16 N2 O3, overall=61.59, db=61.59, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +2.6065 + 224.1169 2.6065 61.59 (225.1242, 4248.52)(226.1268, 1127.94)(227.121, 855.66) FindByMolecularFeature C11 H16 N2 O3 4 C10 H17 N5 O3 +2.91275 [ C10 H17 N5 O3, overall=47.73, db=0.00, mfg=95.46 ] C10 H17 N5 O3 +2.91275 + 255.1325 2.91275 47.73 (256.1397, 23414.43)(257.1428, 3371.16)(258.1454, 904.75) FindByMolecularFeature C10 H17 N5 O3 4 C10 H20 N4 +9.467751 [ C10 H20 N4, overall=38.54, db=0.00, mfg=77.08 ] C10 H20 N4 +9.467751 + 196.169 9.467751 38.54 (197.1762, 7923.22)(198.1796, 1492.3) FindByMolecularFeature C10 H20 N4 4 C11 H18 O4 [ C11 H18 O4, overall=23.20, db=0.00, mfg=46.41 ] C11 H18 O4 + 214.121 1.096 23.2 (215.1283, 1940.96)(446.2763, 2360.19) FindByMolecularFeature C11 H18 O4 4 C11 H19 N O2 [ C11 H19 N O2, overall=37.51, db=0.00, mfg=75.03 ] C11 H19 N O2 + 197.142 1.18625 37.51 (198.1493, 11860.42)(199.1514, 2263.16)(412.3199, 666.01) FindByMolecularFeature C11 H19 N O2 4 C11 H19 N5 O2 [ C11 H19 N5 O2, overall=39.08, db=0.00, mfg=78.17 ] C11 H19 N5 O2 + 253.1541 6.2912498 39.08 (254.1612, 11889.46)(255.1644, 2384.01) FindByMolecularFeature C11 H19 N5 O2 4 C11 H20 N7 O3 [ C11 H20 N7 O3, overall=39.29, db=0.00, mfg=78.58 ] C11 H20 N7 O3 + 298.163 3.1009998 39.29 (321.1567, 3206.31)(322.1618, 787.8)(299.1702, 6451.6)(300.1734, 1304.59) FindByMolecularFeature C11 H20 N7 O3 4 C11 H23 N8 [ C11 H23 N8, overall=36.98, db=0.00, mfg=73.97 ] C11 H23 N8 + 267.2052 1.3395001 36.98 (290.1973, 1489.5)(268.2123, 3352.83)(269.2123, 710.2) FindByMolecularFeature C11 H23 N8 4 C11 H23 N8 O2 [ C11 H23 N8 O2, overall=45.82, db=0.00, mfg=91.65 ] C11 H23 N8 O2 + 299.1947 2.7389998 45.82 (300.202, 14224.54)(301.2058, 2244.72)(302.2049, 732.45) FindByMolecularFeature C11 H23 N8 O2 4 C12 H14 N4 [ C12 H14 N4, overall=23.13, db=0.00, mfg=46.25 ] C12 H14 N4 + 214.1219 1.128 23.13 (237.1105, 1010.52)(215.1282, 2696.33)(216.1294, 928.27)(429.2444, 702.24) FindByMolecularFeature C12 H14 N4 4 C13 H16 Cl3 N6 O S2 [ C13 H16 Cl3 N6 O S2, overall=23.81, db=0.00, mfg=47.62 ] C13 H16 Cl3 N6 O S2 + 440.9891 5.4127502 23.81 (463.9785, 3618.08)(441.9966, 3668.1)(882.9855, 639.68) FindByMolecularFeature C13 H16 Cl3 N6 O S2 4 C13 H16 N7 O [ C13 H16 N7 O, overall=26.75, db=0.00, mfg=53.50 ] C13 H16 N7 O + 286.1432 1.0957501 26.75 (287.146, 1847.12)(288.1451, 850.26)(304.1766, 5004.2)(305.1738, 1701.82) FindByMolecularFeature C13 H16 N7 O 4 C13 H19 N O5 [ C13 H19 N O5, overall=42.59, db=0.00, mfg=85.18 ] C13 H19 N O5 + 269.1263 6.894 42.59 (270.1335, 13587.35)(271.1377, 2050.51)(287.1593, 3126.85)(288.1654, 783.11) FindByMolecularFeature C13 H19 N O5 4 C13 H22 N4 [ C13 H22 N4, overall=23.81, db=0.00, mfg=47.62 ] C13 H22 N4 + 234.1848 1.22725 23.81 (235.1913, 2322.49)(252.2183, 1885.12) FindByMolecularFeature C13 H22 N4 4 C14 H24 N4 O4 [ C14 H24 N4 O4, overall=40.67, db=0.00, mfg=81.34 ] C14 H24 N4 O4 + 312.1796 6.46725 40.67 (335.1696, 894.26)(313.1869, 6101.69)(314.1908, 1266.72) FindByMolecularFeature C14 H24 N4 O4 4 C14 H41 N11 S [ C14 H41 N11 S, overall=40.70, db=0.00, mfg=81.39 ] C14 H41 N11 S + 395.3251 1.2825 40.7 (396.3324, 6960.26)(397.3362, 935.81)(398.333, 521.68) FindByMolecularFeature C14 H41 N11 S 4 C15 H19 N14 O6 [ C15 H19 N14 O6, overall=39.49, db=0.00, mfg=78.97 ] C15 H19 N14 O6 + 491.161 6.0607495 39.49 (492.1682, 9677.96)(493.1723, 2355.45) FindByMolecularFeature C15 H19 N14 O6 4 C16 H18 N9 +2.53575 [ C16 H18 N9, overall=42.50, db=0.00, mfg=84.99 ] C16 H18 N9 +2.53575 + 336.1685 2.53575 42.5 (359.1576, 1336.18)(337.1761, 5049.07)(338.1789, 1139.14) FindByMolecularFeature C16 H18 N9 4 C16 H31 N5 O2 [ C16 H31 N5 O2, overall=38.43, db=0.00, mfg=76.85 ] C16 H31 N5 O2 + 325.2466 1.3955 38.43 (326.2539, 3724.71)(327.2585, 880.62) FindByMolecularFeature C16 H31 N5 O2 4 C16 H39 N4 O2 [ C16 H39 N4 O2, overall=30.14, db=0.00, mfg=60.29 ] C16 H39 N4 O2 + 319.3081 1.12075 30.14 (320.3153, 2935.4)(321.317, 1079.32) FindByMolecularFeature C16 H39 N4 O2 4 C17 H18 N6 +3.61975 [ C17 H18 N6, overall=36.47, db=0.00, mfg=72.94 ] C17 H18 N6 +3.61975 + 306.1584 3.61975 36.47 (329.1477, 1023.87)(307.1656, 4187.47)(308.1716, 1088.79) FindByMolecularFeature C17 H18 N6 4 C17 H24 N2 O3 +6.2105002 [ C17 H24 N2 O3, overall=33.92, db=0.00, mfg=67.84 ] C17 H24 N2 O3 +6.2105002 + 304.1783 6.2105002 33.92 (327.1675, 628.6)(305.1856, 2889.77)(306.1884, 899.2) FindByMolecularFeature C17 H24 N2 O3 4 C17 H36 N9 O [ C17 H36 N9 O, overall=26.46, db=0.00, mfg=52.93 ] C17 H36 N9 O + 382.3078 1.10975 26.46 (405.2987, 798.58)(383.3119, 2339.37)(384.31, 911.01) FindByMolecularFeature C17 H36 N9 O 4 C17 H37 N +4.341 [ C17 H37 N, overall=33.09, db=0.00, mfg=66.18 ] C17 H37 N +4.341 + 255.2927 4.341 33.09 (256.2999, 4119.73)(257.3025, 1330.62) FindByMolecularFeature C17 H37 N 4 C17 H44 N16 O7 [ C17 H44 N16 O7, overall=39.35, db=0.00, mfg=78.70 ] C17 H44 N16 O7 + 584.3565 6.9475 39.35 (585.3638, 17547.63)(586.3677, 4272.97) FindByMolecularFeature C17 H44 N16 O7 4 C18 H21 N5 O2 [ C18 H21 N5 O2, overall=37.47, db=0.00, mfg=74.94 ] C18 H21 N5 O2 + 339.1683 1.27775 37.47 (362.1549, 675.05)(340.1757, 7599.91)(341.1827, 1849.81) FindByMolecularFeature C18 H21 N5 O2 4 C20 H37 N15 O [ C20 H37 N15 O, overall=40.51, db=0.00, mfg=81.02 ] C20 H37 N15 O + 503.3305 3.534 40.51 (504.3379, 2666.63)(505.3396, 823.69) FindByMolecularFeature C20 H37 N15 O 4 C22 H22 N3 O24 [ C22 H22 N3 O24, overall=28.82, db=0.00, mfg=57.63 ] C22 H22 N3 O24 + 712.0598 2.23925 28.82 (713.0669, 8482.04)(714.0642, 1228.28) FindByMolecularFeature C22 H22 N3 O24 4 C22 H41 O4 [ C22 H41 O4, overall=30.82, db=0.00, mfg=61.64 ] C22 H41 O4 + 369.2992 1.6837499 30.82 (370.3058, 3142.96)(371.3147, 1065.25) FindByMolecularFeature C22 H41 O4 4 C22 H45 N8 O2 [ C22 H45 N8 O2, overall=41.04, db=0.00, mfg=82.09 ] C22 H45 N8 O2 + 453.3663 1.4237499 41.04 (454.3736, 4689.66)(455.3777, 1255.02) FindByMolecularFeature C22 H45 N8 O2 4 C22 H47 N O12 +6.46375 [ C22 H47 N O12, overall=47.87, db=0.00, mfg=95.73 ] C22 H47 N O12 +6.46375 + 517.3098 6.46375 47.87 (518.317, 28593.05)(519.3208, 6524.84)(520.3277, 568.07) FindByMolecularFeature C22 H47 N O12 4 C22:5n-3,7,10,14,18 C22:5n-3,7,10,14,18 [ C22 H34 O2, overall=54.59, db=54.59, Lipid ID=LMFA01030183, METLIN ID=73871 ] C22:5n-3,7,10,14,18 + 352.2402 1.47875 54.59 (353.2474, 7098.21)(354.2505, 1977.61)(355.257, 1283.39) FindByMolecularFeature C22 H34 O2 4 LMFA01030183 C23 H12 N11 O13 [ C23 H12 N11 O13, overall=38.29, db=0.00, mfg=76.59 ] C23 H12 N11 O13 + 650.0609 8.6755 38.29 (651.068, 4265.74)(652.0712, 1194.4) FindByMolecularFeature C23 H12 N11 O13 4 C24 H2 N O23 +7.0942497 [ C24 H2 N O23, overall=31.69, db=0.00, mfg=63.39 ] C24 H2 N O23 +7.0942497 + 671.9034 7.0942497 31.69 (672.9106, 18968.04)(673.9127, 3055.55) FindByMolecularFeature C24 H2 N O23 4 C24 H2 O28 S +5.6775 [ C24 H2 O28 S, overall=29.10, db=0.00, mfg=58.20 ] C24 H2 O28 S +5.6775 + 769.844 5.6775 29.1 (770.8512, 9862.31)(771.8534, 1387.45) FindByMolecularFeature C24 H2 O28 S 4 C24 H44 O18 [ C24 H44 O18, overall=49.63, db=0.00, mfg=99.27 ] C24 H44 O18 + 620.2525 6.05725 49.63 (643.2417, 49769.3)(644.2453, 12596.75)(645.2477, 3593.4)(646.25, 701.05)(621.2608, 2741.35)(622.2643, 871.4)(638.2865, 11946.05)(639.2906, 3082.78)(640.2921, 1011.6) FindByMolecularFeature C24 H44 O18 4 C24 H45 N15 O3 [ C24 H45 N15 O3, overall=38.38, db=0.00, mfg=76.76 ] C24 H45 N15 O3 + 591.3831 3.76975 38.38 (592.3904, 3504.51)(593.3946, 1178.03) FindByMolecularFeature C24 H45 N15 O3 4 C24 H51 N O13 [ C24 H51 N O13, overall=40.16, db=0.00, mfg=80.33 ] C24 H51 N O13 + 561.3361 6.6675 40.16 (562.3432, 44333.27)(563.347, 6935.61)(564.3506, 319.47) FindByMolecularFeature C24 H51 N O13 4 C25 H53 N6 O11 [ C25 H53 N6 O11, overall=37.38, db=0.00, mfg=74.76 ] C25 H53 N6 O11 + 613.378 6.99475 37.38 (614.3853, 12785.52)(615.3885, 3073.62) FindByMolecularFeature C25 H53 N6 O11 4 C26 H23 N13 O2 S2 [ C26 H23 N13 O2 S2, overall=42.21, db=0.00, mfg=84.42 ] C26 H23 N13 O2 S2 + 613.1554 1.02775 42.21 (614.1627, 10327.99)(615.1615, 4184.78)(616.1591, 1610.84)(631.194, 2415.89)(632.191, 1303.57) FindByMolecularFeature C26 H23 N13 O2 S2 4 C26 H6 N O24 +7.312 [ C26 H6 N O24, overall=31.23, db=0.00, mfg=62.45 ] C26 H6 N O24 +7.312 + 715.9297 7.312 31.23 (716.9364, 11310.65)(717.9405, 1856.38) FindByMolecularFeature C26 H6 N O24 4 C27 H51 N O S [ C27 H51 N O S, overall=33.78, db=0.00, mfg=67.55 ] C27 H51 N O S + 437.3727 1.2427499 33.78 (438.38, 2902.47)(439.3832, 965.99)(440.3653, 646.31) FindByMolecularFeature C27 H51 N O S 4 C27 H57 N11 O2 [ C27 H57 N11 O2, overall=38.09, db=0.00, mfg=76.19 ] C27 H57 N11 O2 + 567.4696 1.23575 38.09 (568.4769, 3270.38)(569.4807, 1221.48) FindByMolecularFeature C27 H57 N11 O2 4 C28 H2 N4 O26 S3 [ C28 H2 N4 O26 S3, overall=23.93, db=0.00, mfg=47.86 ] C28 H2 N4 O26 S3 + 905.8181 5.66675 23.93 (906.825, 7390.41)(907.8285, 1210.95)(908.8277, 616.29) FindByMolecularFeature C28 H2 N4 O26 S3 4 C28 H24 Cl N8 [ C28 H24 Cl N8, overall=39.15, db=0.00, mfg=78.29 ] C28 H24 Cl N8 + 507.1813 1.04775 39.15 (508.1885, 3232.68)(509.191, 1393.34)(510.1855, 1132.33) FindByMolecularFeature C28 H24 Cl N8 4 C28 H34 N O6 S4 [ C28 H34 N O6 S4, overall=43.36, db=0.00, mfg=86.72 ] C28 H34 N O6 S4 + 608.1261 2.7855 43.36 (609.1331, 2722.95)(610.1366, 861.65)(611.1366, 653.56) FindByMolecularFeature C28 H34 N O6 S4 4 C28 H48 N6 O21 [ C28 H48 N6 O21, overall=49.24, db=0.00, mfg=98.49 ] C28 H48 N6 O21 + 804.2875 6.582 49.24 (805.2947, 10694.92)(806.2981, 3731.62)(807.3, 1105.86) FindByMolecularFeature C28 H48 N6 O21 4 C29 H51 N8 O4 [ C29 H51 N8 O4, overall=38.11, db=0.00, mfg=76.22 ] C29 H51 N8 O4 + 575.4032 1.588 38.11 (576.4104, 3031.15)(577.4142, 1122.74) FindByMolecularFeature C29 H51 N8 O4 4 C29 H57 N7 O11 [ C29 H57 N7 O11, overall=36.86, db=0.00, mfg=73.72 ] C29 H57 N7 O11 + 679.4122 8.8465 36.86 (680.4194, 5621.98)(681.4229, 1637.19) FindByMolecularFeature C29 H57 N7 O11 4 C32 H40 N11 O2 [ C32 H40 N11 O2, overall=38.07, db=0.00, mfg=76.13 ] C32 H40 N11 O2 + 610.3362 1.4742501 38.07 (611.3435, 4239.17)(612.3468, 1603.59) FindByMolecularFeature C32 H40 N11 O2 4 C33 H29 N11 O2 S3 [ C33 H29 N11 O2 S3, overall=42.77, db=0.00, mfg=85.53 ] C33 H29 N11 O2 S3 + 707.1671 1.05475 42.77 (708.1744, 3143.89)(709.1768, 1375.81)(710.1697, 875.28) FindByMolecularFeature C33 H29 N11 O2 S3 4 C35 H22 N13 O2 S [ C35 H22 N13 O2 S, overall=42.16, db=0.00, mfg=84.32 ] C35 H22 N13 O2 S + 688.1753 1.0222499 42.16 (689.1826, 40402.51)(690.1804, 18164.65)(691.1796, 6598.45) FindByMolecularFeature C35 H22 N13 O2 S 4 C35 H39 [ C35 H39, overall=39.05, db=0.00, mfg=78.11 ] C35 H39 + 459.3042 3.1835 39.05 (460.3125, 2860.33)(461.3157, 1013.26) FindByMolecularFeature C35 H39 4 C36 H50 N8 O3 [ C36 H50 N8 O3, overall=33.20, db=0.00, mfg=66.41 ] C36 H50 N8 O3 + 642.3996 7.06475 33.2 (643.4063, 1883.54)(644.414, 714.23) FindByMolecularFeature C36 H50 N8 O3 4 C36 H71 N O6 S2 [ C36 H71 N O6 S2, overall=43.58, db=0.00, mfg=87.16 ] C36 H71 N O6 S2 + 677.4709 1.8975 43.58 (678.4781, 3397.9)(679.4816, 1438.52)(680.4853, 735.3) FindByMolecularFeature C36 H71 N O6 S2 4 C38 H60 N4 O4 [ C38 H60 N4 O4, overall=35.19, db=0.00, mfg=70.38 ] C38 H60 N4 O4 + 636.4616 4.6854997 35.19 (637.4684, 2503.04)(638.4717, 1157.47) FindByMolecularFeature C38 H60 N4 O4 4 C39 H50 N9 O3 [ C39 H50 N9 O3, overall=48.16, db=0.00, mfg=96.32 ] C39 H50 N9 O3 + 692.4036 1.2420001 48.16 (693.4108, 6308.64)(694.4142, 3177.65)(695.4185, 808.67) FindByMolecularFeature C39 H50 N9 O3 4 C39 H52 N27 [ C39 H52 N27, overall=33.06, db=0.00, mfg=66.13 ] C39 H52 N27 + 898.4909 1.692 33.06 (921.4783, 1586.43)(922.4828, 691.8)(899.4986, 2140.34)(900.5008, 1332.1)(916.5233, 1016.25)(917.5238, 834.79) FindByMolecularFeature C39 H52 N27 4 C40 H16 Cl N10 [ C40 H16 Cl N10, overall=44.26, db=0.00, mfg=88.52 ] C40 H16 Cl N10 + 671.1252 1.0267501 44.26 (672.1325, 9883.19)(673.1348, 6235.66)(674.1321, 4805.19)(675.1304, 1872.59) FindByMolecularFeature C40 H16 Cl N10 4 C40 H38 N5 O3 [ C40 H38 N5 O3, overall=32.83, db=0.00, mfg=65.66 ] C40 H38 N5 O3 + 636.2977 1.10025 32.83 (659.2882, 831.01)(637.3056, 1821.41)(638.3091, 1036.7)(654.3307, 6214.99)(655.3349, 3329.02) FindByMolecularFeature C40 H38 N5 O3 4 C40 H51 N3 O3 [ C40 H51 N3 O3, overall=34.81, db=0.00, mfg=69.61 ] C40 H51 N3 O3 + 621.3926 4.4165 34.81 (622.3998, 2899.15)(623.4048, 1291.96) FindByMolecularFeature C40 H51 N3 O3 4 C41 H38 N5 S [ C41 H38 N5 S, overall=47.43, db=0.00, mfg=94.86 ] C41 H38 N5 S + 632.2846 1.484 47.43 (633.2918, 5841.88)(634.2946, 2462.23)(635.2971, 896.41) FindByMolecularFeature C41 H38 N5 S 4 C41 H85 O22 S [ C41 H85 O22 S, overall=45.37, db=0.00, mfg=90.74 ] C41 H85 O22 S + 961.525 1.08575 45.37 (962.5327, 9853.55)(963.5357, 4710.46)(964.5363, 2509.16) FindByMolecularFeature C41 H85 O22 S 4 C42 H54 N3 [ C42 H54 N3, overall=35.66, db=0.00, mfg=71.32 ] C42 H54 N3 + 600.4323 4.59975 35.66 (601.4396, 2647.86)(602.4427, 1161.65) FindByMolecularFeature C42 H54 N3 4 C44 H32 Cl N19 O [ C44 H32 Cl N19 O, overall=34.51, db=0.00, mfg=69.01 ] C44 H32 Cl N19 O + 877.2736 1.01425 34.51 (878.2809, 1974.23)(879.2802, 1476.91)(880.2792, 1326.47) FindByMolecularFeature C44 H32 Cl N19 O 4 C48 H76 O10 [ C48 H76 O10, overall=49.54, db=0.00, mfg=99.08 ] C48 H76 O10 + 812.5436 1.48025 49.54 (835.5328, 4934.04)(836.5364, 2850.6)(813.5508, 39394.69)(814.5541, 20142.59)(815.5571, 5807.13)(816.5614, 1850.83)(830.5769, 34777.7)(831.5809, 19088.61)(832.583, 6137.1)(833.5871, 1042.76) FindByMolecularFeature C48 H76 O10 4 C48 H91 Cl2 N3 [ C48 H91 Cl2 N3, overall=38.15, db=0.00, mfg=76.29 ] C48 H91 Cl2 N3 + 779.662 1.02275 38.15 (780.6693, 2338.38)(781.6751, 1394.53)(782.6602, 1621.86)(783.6639, 551.93)(784.6637, 401.69) FindByMolecularFeature C48 H91 Cl2 N3 4 C5 H8 [ C5 H8, overall=23.60, db=0.00, mfg=47.20 ] C5 H8 + 68.0649 1.14775 23.6 (91.0545, 5616.5)(69.0701, 2174.62) FindByMolecularFeature C5 H8 4 C55 H57 N8 O2 [ C55 H57 N8 O2, overall=45.89, db=0.00, mfg=91.78 ] C55 H57 N8 O2 + 861.4607 1.47925 45.89 (862.468, 4064.56)(863.4705, 2591.38)(864.472, 1085.69) FindByMolecularFeature C55 H57 N8 O2 4 C6 H3 N O3 [ C6 H3 N O3, overall=39.81, db=0.00, mfg=79.61 ] C6 H3 N O3 + 137.0116 1.41275 39.81 (138.0185, 4989.27)(155.0455, 9262.39)(156.0479, 1133.88) FindByMolecularFeature C6 H3 N O3 4 C9 H15 N3 O3 [ C9 H15 N3 O3, overall=47.69, db=0.00, mfg=95.38 ] C9 H15 N3 O3 + 213.1123 5.52725 47.69 (236.1014, 1970.97)(214.119, 26866.08)(215.1228, 2788.37)(216.1261, 748.17) FindByMolecularFeature C9 H15 N3 O3 4 Canthiumine Canthiumine [ C33 H36 N4 O4, overall=85.32, db=85.32, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine + 569.3024 1.4354999 85.32 C10000 (570.3089, 9216.76)(571.3116, 2996.88)(572.3134, 1239.37) FindByMolecularFeature C33 H36 N4 O4 4 Cavinine Cavinine [ C18 H21 N O6, overall=74.82, db=74.82, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ] 58189-38-1 Cavinine + 347.1372 1.51975 74.82 C08524 (370.1242, 609.4)(348.1436, 6226.54)(349.1489, 1587.77) FindByMolecularFeature C18 H21 N O6 4 CAY10492 +6.5930004 CAY10492 [ C17 H22 N3 O2, overall=64.42, db=64.42, CAS ID=252978-89-5, METLIN ID=44967 ] 252978-89-5 CAY10492 +6.5930004 + 300.1687 6.5930004 64.42 (323.159, 1030.27)(301.1759, 4911.12)(302.1784, 1098.27) FindByMolecularFeature C17 H22 N3 O2 4 CCT018159 CCT018159 [ C20 H20 N2 O4, overall=81.97, db=81.97, CAS ID=171009-07-7, METLIN ID=45356 ] 171009-07-7 CCT018159 + 352.1426 2.0695 81.97 (375.1321, 1261.21)(353.1498, 12413.92)(354.1527, 3201.49) FindByMolecularFeature C20 H20 N2 O4 4 Cefoselis Cefoselis [ C19 H22 N8 O6 S2, overall=74.37, db=74.37, CAS ID=122841-10-5, KEGG ID=C11210, METLIN ID=68916 ] 122841-10-5 Cefoselis + 522.1128 1.0365 74.37 C11210 (523.1177, 5595.5)(524.1175, 2013.85)(525.1109, 943.69)(540.1473, 21754.78)(541.1448, 7635.4)(542.1426, 3156.02)(543.1436, 790.14) FindByMolecularFeature C19 H22 N8 O6 S2 4 Cer(d18:0/h17:0) Cer(d18:0/h17:0) [ C35 H71 N O4, overall=66.64, db=66.64, Lipid ID=LMSP02020019, METLIN ID=83732 ] Cer(d18:0/h17:0) + 569.5375 1.19 66.64 (570.5447, 3749.89)(571.5474, 1749.54) FindByMolecularFeature C35 H71 N O4 4 LMSP02020019 Chivosazole A +1.8365 Chivosazole A [ C49 H71 N O12, overall=69.61, db=69.61, KEGG ID=C15728, METLIN ID=71059 ] Chivosazole A +1.8365 + 865.492 1.8365 69.61 C15728 (866.4993, 3456.13)(867.5044, 2123.15)(868.5105, 872.97) FindByMolecularFeature C49 H71 N O12 4 Cimetidine Cimetidine [ C10 H16 N6 S, overall=60.57, db=60.57, CAS ID=51481-61-9, KEGG ID=D00295, METLIN ID=1755 ] 51481-61-9 Cimetidine + 269.1451 4.24275 60.57 D00295 (270.1524, 17743.39)(271.1562, 3294.55)(272.1507, 1740.41) FindByMolecularFeature C10 H16 N6 S 4 Cimetidine sulfoxide Cimetidine sulfoxide [ C10 H16 N6 O2 S, overall=46.43, db=46.43, CAS ID=101218-10-4, METLIN ID=1757 ] 101218-10-4 Cimetidine sulfoxide + 301.1351 4.4795 46.43 (302.1427, 5613.64)(303.1438, 1069.14) FindByMolecularFeature C10 H16 N6 O2 S 4 Delcorine Delcorine [ C26 H41 N O7, overall=35.61, db=35.61, CAS ID=52358-55-1, KEGG ID=C08675, METLIN ID=67110 ] 52358-55-1 Delcorine + 496.3172 1.68775 35.61 C08675 (497.3245, 1422.43)(498.3356, 730.61)(499.3088, 1026.94) FindByMolecularFeature C26 H41 N O7 4 Demethylcitalopram Demethylcitalopram [ C19 H19 F N2 O, overall=98.46, db=98.46, CAS ID=62498-67-3, KEGG ID=C16608, METLIN ID=1782 ] 62498-67-3 Demethylcitalopram + 310.1479 4.28225 98.46 C16608 (311.1551, 23145.85)(312.1592, 5076.79)(313.1614, 794.35) FindByMolecularFeature C19 H19 F N2 O 4 Deoxycholic acid 3-glucuronide Deoxycholic acid 3-glucuronide [ C30 H48 O10, overall=50.95, db=50.95, Lipid ID=LMST05010046, METLIN ID=57964 ] Deoxycholic acid 3-glucuronide + 585.3556 8.01925 50.95 (586.3628, 7150.76)(587.3661, 1857.62) FindByMolecularFeature C30 H48 O10 4 LMST05010046 Desacetylvinblastine Desacetylvinblastine [ C44 H56 N4 O8, overall=63.50, db=63.50, CAS ID=3352-69-0, METLIN ID=731 ] 3352-69-0 Desacetylvinblastine + 790.3957 5.78325 63.5 (791.4029, 6621.42)(792.4065, 2271.69)(793.4048, 1252.46) FindByMolecularFeature C44 H56 N4 O8 4 desethyletomidate desethyletomidate [ C12 H12 N2 O2, overall=68.11, db=68.11, CAS ID=7036-56-8, METLIN ID=2645 ] 7036-56-8 desethyletomidate + 233.1174 3.5285 68.11 (234.1243, 8392.43)(235.1297, 1697.24) FindByMolecularFeature C12 H12 N2 O2 4 Desmethylnizatidine Desmethylnizatidine [ C11 H19 N5 O2 S2, overall=84.05, db=84.05, CAS ID=82586-78-5, METLIN ID=1587 ] 82586-78-5 Desmethylnizatidine + 334.1237 3.5852501 84.05 (335.1312, 7242.16)(336.1352, 1014.61)(337.1419, 731.37) FindByMolecularFeature C11 H19 N5 O2 S2 4 Desmethylpirenzepine Desmethylpirenzepine [ C18 H19 N5 O2, overall=80.17, db=80.17, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine + 337.1532 1.285 80.17 (360.1464, 726.77)(338.1604, 8086.64)(339.1651, 1934.73) FindByMolecularFeature C18 H19 N5 O2 4 Didesmethylpheniramine Didesmethylpheniramine [ C14 H16 N2, overall=63.89, db=63.89, CAS ID=19428-45-6, METLIN ID=1816 ] 19428-45-6 Didesmethylpheniramine + 234.1123 4.844 63.89 (235.1192, 4662.6)(236.124, 1184.79) FindByMolecularFeature C14 H16 N2 4 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=68.21, db=68.21, KEGG ID=C04587, METLIN ID=66217 ] Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate + 221.1264 6.88425 68.21 C04587 (222.1337, 7647.28)(223.1366, 906.32)(224.1316, 924.55) FindByMolecularFeature C9 H16 O5 4 Dihydroxycarteolol M2 +6.5735 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=67.41, db=67.41, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +6.5735 + 324.168 6.5735 67.41 (325.1754, 4306.55)(326.179, 1303.52) FindByMolecularFeature C16 H24 N2 O5 4 Dimethachlor Dimethachlor [ C13 H18 Cl N O2, overall=90.30, db=90.30, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ] 50563-36-5 Dimethachlor + 255.103 3.99825 90.3 C18718 (256.1103, 23001.06)(257.1142, 3213.5)(258.1081, 9459.58)(259.1125, 1890.06) FindByMolecularFeature C13 H18 Cl N O2 4 Dinoflagellate luciferin +2.2424998 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=41.02, db=41.02, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +2.2424998 + 588.2949 2.2424998 41.02 C19704 (589.3018, 4485.24)(590.3032, 697.99)(591.317, 3022.21)(592.3208, 1159.4) FindByMolecularFeature C33 H40 N4 O6 4 Dioscorine Dioscorine [ C13 H19 N O2, overall=76.01, db=76.01, CAS ID=3329-91-7, KEGG ID=C10142, METLIN ID=68148 ] 3329-91-7 Dioscorine + 221.1415 6.1672497 76.01 C10142 (222.1488, 8060.03)(223.1527, 1751.92) FindByMolecularFeature C13 H19 N O2 4 Docosahexaenoyl Serotonin +1.1835 Docosahexaenoyl Serotonin [ C32 H42 N2 O2, overall=86.72, db=86.72, CAS ID=283601-58-1, METLIN ID=62951 ] 283601-58-1 Docosahexaenoyl Serotonin +1.1835 + 508.3059 1.1835 86.72 (509.3132, 7736.34)(510.3197, 2686.83)(511.3222, 871.47) FindByMolecularFeature C32 H42 N2 O2 4 D-Ribose 1-diphosphate D-Ribose 1-diphosphate [ C5 H12 O10 P2, overall=29.66, db=29.66, KEGG ID=C06248, METLIN ID=66359 ] D-Ribose 1-diphosphate + 293.9931 5.4125004 29.66 C06248 (316.9823, 6203.02)(610.9743, 2194.69)(294.9999, 4323.95)(588.9926, 1486.14) FindByMolecularFeature C5 H12 O10 P2 4 Echitovenine +1.4015001 Echitovenine [ C23 H28 N2 O4, overall=82.24, db=82.24, CAS ID=, KEGG ID=C11784, METLIN ID=64349 ] Echitovenine +1.4015001 + 396.2047 1.4015001 82.24 C11784 (419.1945, 1072.27)(397.212, 13553.11)(398.2157, 3709.52) FindByMolecularFeature C23 H28 N2 O4 4 Eicosapentaenoic Acid ethyl ester Eicosapentaenoic Acid ethyl ester [ C22 H34 O2, overall=47.61, db=47.61, KEGG ID=C16184, METLIN ID=45153 ] Eicosapentaenoic Acid ethyl ester + 352.2402 1.18475 47.61 C16184 (353.2451, 3637.63)(354.2519, 1579.15)(355.2562, 1537.9) FindByMolecularFeature C22 H34 O2 4 Elaeokanine C Elaeokanine C [ C12 H21 N O2, overall=74.44, db=74.44, CAS ID=33023-03-9, KEGG ID=C10592, METLIN ID=68413 ] 33023-03-9 Elaeokanine C + 228.1841 1.8605 74.44 C10592 (229.1914, 5578.86)(230.1912, 1012.11) FindByMolecularFeature C12 H21 N O2 4 Erythrohydrobupropion +4.105 Erythrohydrobupropion [ C13 H20 Cl N O, overall=98.21, db=98.21, METLIN ID=62874, HMP ID=HMDB12227 ] Erythrohydrobupropion +4.105 + 241.1239 4.105 98.21 (242.1312, 133330.56)(243.1344, 17764.8)(244.1286, 42524.86)(245.1314, 5802.05)(246.137, 522.83) FindByMolecularFeature C13 H20 Cl N O 4 HMDB12227 Escitalopram Escitalopram [ C20 H21 F N2 O, overall=84.53, db=84.53, CAS ID=128196-01-0, METLIN ID=58289, HMP ID=HMDB05028 ] 128196-01-0 Escitalopram + 324.1636 4.2527504 84.53 (325.1709, 13306.38)(326.1747, 2662.84) FindByMolecularFeature C20 H21 F N2 O 4 HMDB05028 Ethyldimethylaminopropyl Carbodiimide Ethyldimethylaminopropyl Carbodiimide [ C8 H17 N3, overall=74.44, db=74.44, CAS ID=25952-53-8, METLIN ID=24064 ] 25952-53-8 Ethyldimethylaminopropyl Carbodiimide + 155.1421 8.903501 74.44 (156.1495, 7638.43)(157.1587, 897.46)(158.1533, 569.22) FindByMolecularFeature C8 H17 N3 4 Fampridine +7.45975 Fampridine [ C5 H6 N2, overall=98.51, db=98.51, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 Fampridine +7.45975 + 94.0532 7.45975 98.51 C13728 (95.0604, 44132.55)(96.0636, 3083.66)(112.0871, 374937.06)(113.0904, 23682.93)(114.0914, 2579.19) FindByMolecularFeature C5 H6 N2 4 Fenhexamid Fenhexamid [ C14 H17 Cl2 N O2, overall=56.30, db=56.30, CAS ID=126833-17-8, KEGG ID=C18593, METLIN ID=72394 ] 126833-17-8 Fenhexamid + 301.0645 2.91675 56.3 C18593 (302.0718, 5870.78)(303.0754, 1185.09) FindByMolecularFeature C14 H17 Cl2 N O2 4 Flutolanil Flutolanil [ C17 H16 F3 N O2, overall=76.01, db=76.01, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ] 66332-96-5 Flutolanil + 340.14 2.0387502 76.01 C18502 (341.1473, 7845.68)(342.1511, 1808.18)(343.153, 1255.23) FindByMolecularFeature C17 H16 F3 N O2 4 Furfural Furfural [ C5 H4 O2, overall=82.07, db=82.07, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ] 98-01-1 Furfural + 96.0217 2.38475 82.07 C14279 (97.029, 14323.64)(98.0316, 1171.8) FindByMolecularFeature C5 H4 O2 4 Gliquidone Gliquidone [ C27 H33 N3 O6 S, overall=72.73, db=72.73, CAS ID=33342-05-1, METLIN ID=3123 ] 33342-05-1 Gliquidone + 544.2373 1.52825 72.73 (545.2438, 5456.74)(546.2454, 3096.93)(547.2456, 895.91) FindByMolecularFeature C27 H33 N3 O6 S 4 Glu Gln +7.7097497 Glu Gln [ C10 H17 N3 O6, overall=84.15, db=84.15, METLIN ID=23922 ] Glu Gln +7.7097497 + 275.1119 7.7097497 84.15 (276.1192, 15652.74)(277.1219, 2350.05) FindByMolecularFeature C10 H17 N3 O6 4 Glu Gln +7.8304996 Glu Gln [ C10 H17 N3 O6, overall=86.46, db=86.46, METLIN ID=23922 ] Glu Gln +7.8304996 + 275.1117 7.8304996 86.46 (276.1192, 16224.61)(277.1222, 2007.45) FindByMolecularFeature C10 H17 N3 O6 4 Gly Thr Lys Gly Thr Lys [ C12 H24 N4 O5, overall=46.27, db=46.27, METLIN ID=18490 ] Gly Thr Lys + 304.178 6.168 46.27 (327.1685, 709.8)(305.1853, 4284.59)(306.1874, 1021.89) FindByMolecularFeature C12 H24 N4 O5 4 Glycyl-L-leucine +6.57725 Glycyl-L-leucine [ C8 H16 N2 O3, overall=72.89, db=72.89, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +6.57725 + 205.1428 6.57725 72.89 C02155 (206.15, 6808.33)(207.1544, 1116.35) FindByMolecularFeature C8 H16 N2 O3 4 HMDB00759 Glycyl-L-leucine +6.7 Glycyl-L-leucine [ C8 H16 N2 O3, overall=84.23, db=84.23, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +6.7 + 188.1166 6.7 84.23 C02155 (211.1072, 1948.84)(189.1236, 15830.03)(190.1261, 1995.76) FindByMolecularFeature C8 H16 N2 O3 4 HMDB00759 Gramine +5.8650002 Gramine [ C11 H14 N2, overall=64.42, db=64.42, CAS ID=87-52-5, KEGG ID=C08304, METLIN ID=66897 ] 87-52-5 Gramine +5.8650002 + 196.0982 5.8650002 64.42 C08304 (197.1055, 15338.84)(198.111, 1557.53)(199.1066, 1500.92) FindByMolecularFeature C11 H14 N2 4 Graphinone +5.40575 Graphinone [ C16 H24 O5, overall=84.11, db=84.11, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone +5.40575 + 318.144 5.40575 84.11 C09674 (319.1514, 7709.49)(320.156, 1285.01) FindByMolecularFeature C16 H24 O5 4 Hematoporphyrin Hematoporphyrin [ C34 H38 N4 O6, overall=70.25, db=70.25, CAS ID=14459-29-1, METLIN ID=5638, HMP ID=HMDB00668 ] 14459-29-1 Hematoporphyrin + 598.2791 1.161 70.25 (599.2864, 2332.16)(600.2921, 1429.41)(601.293, 620.92) FindByMolecularFeature C34 H38 N4 O6 4 HMDB00668 Histamine Histamine [ C5 H9 N3, overall=78.17, db=78.17, CAS ID=51-45-6, KEGG ID=C00388, METLIN ID=68, HMP ID=HMDB00870 ] 51-45-6 Histamine + 111.0796 7.4639997 78.17 C00388 (112.0869, 65268.66)(113.0943, 4498.12) FindByMolecularFeature C5 H9 N3 4 HMDB00870 Homatropine +1.3785001 Homatropine [ C16 H21 N O3, overall=81.02, db=81.02, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine +1.3785001 + 275.1526 1.3785001 81.02 C07814 (276.1599, 10233.29)(277.1622, 2230.43)(293.1887, 1588.99) FindByMolecularFeature C16 H21 N O3 4 Hydroxyphenoxyethylaminohydroxypropanol +7.7405 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=86.59, db=86.59, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +7.7405 + 244.1427 7.7405 86.59 (245.1499, 57010.83)(246.1531, 7204.0) FindByMolecularFeature C11 H17 N O4 4 Hydroxythiopental Hydroxythiopental [ C11 H18 N2 O3 S, overall=64.21, db=64.21, CAS ID=104328-21-4, METLIN ID=2834 ] 104328-21-4 Hydroxythiopental + 275.1289 4.66125 64.21 (276.1361, 12352.77)(277.1397, 2183.9)(278.134, 3526.58)(279.1391, 850.39) FindByMolecularFeature C11 H18 N2 O3 S 4 Hydroxythiopental +4.89075 Hydroxythiopental [ C11 H18 N2 O3 S, overall=62.07, db=62.07, CAS ID=104328-21-4, METLIN ID=2834 ] 104328-21-4 Hydroxythiopental +4.89075 + 275.129 4.89075 62.07 (276.1362, 185447.81)(277.1397, 26619.16)(278.1335, 55766.1)(279.1367, 8498.98)(280.1396, 870.51) FindByMolecularFeature C11 H18 N2 O3 S 4 Indicumenone +1.57525 Indicumenone [ C15 H24 O3, overall=85.85, db=85.85, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone +1.57525 + 252.1728 1.57525 85.85 C17612 (253.18, 13322.76)(254.1837, 2375.01) FindByMolecularFeature C15 H24 O3 4 Isobutylmethylxanthine +1.3425 Isobutylmethylxanthine [ C10 H14 N4 O2, overall=48.74, db=48.74, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine +1.3425 + 222.1115 1.3425 48.74 (223.1206, 2937.58)(224.1266, 1068.51)(240.1457, 5677.95)(241.1469, 2360.47)(242.1434, 2265.58) FindByMolecularFeature C10 H14 N4 O2 4 Isobutyrylglycine +6.278 Isobutyrylglycine [ C6 H11 N O3, overall=85.48, db=85.48, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ] 15926-18-8 Isobutyrylglycine +6.278 + 145.0745 6.278 85.48 (146.0815, 92992.66)(147.0857, 6527.51) FindByMolecularFeature C6 H11 N O3 4 HMDB00730 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) [ C18 H19 N3 O5, overall=67.05, db=67.05, CAS ID=88977-30-4, METLIN ID=875 ] 88977-30-4 Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) + 357.1327 1.17325 67.05 (358.1397, 3688.28)(359.1451, 1102.73) FindByMolecularFeature C18 H19 N3 O5 4 I-Urobilin +2.145 I-Urobilin [ C33 H42 N4 O6, overall=68.85, db=68.85, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +2.145 + 590.3109 2.145 68.85 C05794 (591.3182, 2801.23)(592.3214, 1259.96) FindByMolecularFeature C33 H42 N4 O6 4 HMDB04160 JWH 018 N-(5-hydroxypentyl) metabolite JWH 018 N-(5-hydroxypentyl) metabolite [ C24 H23 N O2, overall=72.52, db=72.52, METLIN ID=64910 ] JWH 018 N-(5-hydroxypentyl) metabolite + 379.1564 6.76925 72.52 (380.1637, 4391.92)(381.1683, 1187.17) FindByMolecularFeature C24 H23 N O2 4 KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) [ C59 H109 N O21, overall=55.49, db=55.49, Lipid ID=LMSP0601DH03, METLIN ID=56788 ] KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0) + 1184.7765 5.69425 55.49 (1185.7805, 1931.0)(1186.783, 829.2) FindByMolecularFeature C59 H109 N O21 4 LMSP0601DH03 L-Adrenaline +6.1095 L-Adrenaline [ C9 H13 N O3, overall=29.11, db=29.11, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +6.1095 + 183.0903 6.1095 29.11 C00788 (184.098, 3362.83)(185.0954, 895.65)(186.0878, 890.03)(201.1234, 1365.25) FindByMolecularFeature C9 H13 N O3 4 L-beta-aspartyl-L-alanine L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=76.80, db=76.80, METLIN ID=62011, HMP ID=HMDB11162 ] L-beta-aspartyl-L-alanine + 204.0751 2.266 76.8 (205.0822, 8928.34)(206.0872, 1058.47)(222.11, 1323.94) FindByMolecularFeature C7 H12 N2 O5 4 HMDB11162 Lentiginosine +6.9515 Lentiginosine [ C8 H15 N O2, overall=87.74, db=87.74, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +6.9515 + 157.1102 6.9515 87.74 C10155 (158.1175, 19924.61)(159.1205, 1861.36) FindByMolecularFeature C8 H15 N O2 4 Letrozole Letrozole [ C17 H11 N5, overall=70.19, db=70.19, KEGG ID=C08163, METLIN ID=43225 ] Letrozole + 302.1273 1.33575 70.19 C08163 (303.1344, 4579.79)(304.1374, 1390.24) FindByMolecularFeature C17 H11 N5 4 Leu Ala +3.6157498 Leu Ala [ C9 H18 N2 O3, overall=85.15, db=85.15, CAS ID=, METLIN ID=44685 ] Leu Ala +3.6157498 + 202.1321 3.6157498 85.15 (225.121, 1417.03)(203.1394, 17210.0)(204.1424, 2241.54) FindByMolecularFeature C9 H18 N2 O3 4 Leukotriene F4 Leukotriene F4 [ C28 H44 N2 O8 S, overall=83.98, db=83.98, Lipid ID=LMFA03020009, CAS ID=83851-42-7, KEGG ID=C06462, METLIN ID=3600, HMP ID=HMDB06465 ] 83851-42-7 Leukotriene F4 + 585.3085 1.0627501 83.98 C06462 (586.3158, 16733.09)(587.3193, 6630.32)(588.324, 1825.26) FindByMolecularFeature C28 H44 N2 O8 S 4 HMDB06465 LMFA03020009 L-Histidinal L-Histidinal [ C6 H9 N3 O, overall=82.38, db=82.38, CAS ID=, KEGG ID=C01929, METLIN ID=63490 ] L-Histidinal + 139.0746 3.211 82.38 C01929 (140.082, 13718.05)(141.0845, 2082.56)(142.086, 894.11) FindByMolecularFeature C6 H9 N3 O 4 Lucanthone Lucanthone [ C20 H24 N2 O S, overall=67.86, db=67.86, CAS ID=479-50-5, KEGG ID=C11715, METLIN ID=69172 ] 479-50-5 Lucanthone + 340.1646 1.77625 67.86 C11715 (363.1573, 943.89)(341.1715, 4799.76)(342.1757, 1303.86)(343.1721, 433.5) FindByMolecularFeature C20 H24 N2 O S 4 Lys Met Lys Lys Met Lys [ C17 H35 N5 O4 S, overall=60.57, db=60.57, METLIN ID=23354 ] Lys Met Lys + 413.7543 5.8015 60.57 (414.7605, 1562.81)(828.5163, 3604.24)(829.5184, 1523.29) FindByMolecularFeature C17 H35 N5 O4 S 4 Lys Trp Ile Lys Trp Ile [ C23 H35 N5 O4, overall=72.47, db=72.47, METLIN ID=17004 ] Lys Trp Ile + 445.2687 1.0985 72.47 (446.276, 3241.61)(447.2774, 1097.77) FindByMolecularFeature C23 H35 N5 O4 4 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=74.27, db=74.27, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside + 362.1186 5.684 74.27 C04698 (363.1258, 10358.62)(364.1297, 1137.9)(365.1356, 1204.29) FindByMolecularFeature C13 H24 O10 4 Methyldopate Methyldopate [ C12 H17 N O4, overall=47.62, db=47.62, CAS ID=, METLIN ID=43257 ] Methyldopate + 239.1183 6.5857496 47.62 (240.1258, 1879.18)(257.1496, 1891.61) FindByMolecularFeature C12 H17 N O4 4 MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27 MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27 [ C37 H48 O3, overall=74.56, db=74.56, Lipid ID=LMST03020543, METLIN ID=42471 ] MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D3 / 1?,25-dihydroxy-25,25-diphenyl-26,27 + 562.3437 6.84225 74.56 (563.3508, 18008.95)(564.3546, 4239.7)(565.3594, 800.68) FindByMolecularFeature C37 H48 O3 4 LMST03020543 Monalide Monalide [ C13 H18 Cl N O, overall=97.30, db=97.30, CAS ID=7287-36-7, KEGG ID=C19053, METLIN ID=72802 ] 7287-36-7 Monalide + 239.1082 3.84925 97.3 C19053 (240.1152, 15251.36)(241.1194, 2363.41)(242.1127, 5317.76)(243.1174, 886.18) FindByMolecularFeature C13 H18 Cl N O 4 N(alpha)-gamma-L-Glutamylhistamine +3.4955 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=80.99, db=80.99, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine +3.4955 + 240.1212 3.4955 80.99 C04138 (263.1103, 15793.8)(264.114, 2156.36)(241.1287, 11525.71)(242.1335, 1083.34)(243.1347, 999.17)(258.1571, 1438.86) FindByMolecularFeature C10 H16 N4 O3 4 N,N-Diethylphenylacetamide N,N-Diethylphenylacetamide [ C12 H17 N O, overall=72.67, db=72.67, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide + 213.1124 6.128 72.67 C10938 (214.1196, 10737.32)(215.1267, 1968.39) FindByMolecularFeature C12 H17 N O 4 N2-Acetyl-L-ornithine N2-Acetyl-L-ornithine [ C7 H14 N2 O3, overall=50.03, db=50.03, CAS ID=2185-16-2, KEGG ID=C00437, METLIN ID=3303 ] 2185-16-2 N2-Acetyl-L-ornithine + 174.1004 7.7465 50.03 C00437 (175.1077, 12484.59)(176.1043, 2581.1) FindByMolecularFeature C7 H14 N2 O3 4 Neurodazine Neurodazine [ C27 H21 Cl N2 O3, overall=54.19, db=54.19, CAS ID=937807-66-4, METLIN ID=64807 ] 937807-66-4 Neurodazine + 456.1227 1.95425 54.19 (457.1296, 2725.93)(458.1334, 1762.23) FindByMolecularFeature C27 H21 Cl N2 O3 4 N-Hydroxy-L-phenylalanine +3.36275 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.94, db=68.94, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +3.36275 + 181.0742 3.36275 68.94 C19712 (182.0815, 7583.99)(183.0855, 1470.95) FindByMolecularFeature C9 H11 N O3 4 N-Hydroxy-L-phenylalanine +7.05725 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=91.51, db=91.51, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +7.05725 + 198.1009 7.05725 91.51 C19712 (199.1081, 18792.35)(200.1122, 2452.24)(201.1077, 645.9) FindByMolecularFeature C9 H11 N O3 4 N-Hydroxypentobarbital +6.8005 N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=52.29, db=52.29, CAS ID=62298-51-5, METLIN ID=1765 ] 62298-51-5 N-Hydroxypentobarbital +6.8005 + 242.1265 6.8005 52.29 (243.1338, 2630.27)(244.1392, 1110.32)(260.1612, 2294.27) FindByMolecularFeature C11 H18 N2 O4 4 Nicotinamide riboside +1.7692499 Nicotinamide riboside [ C11 H15 N2 O5, overall=97.88, db=97.88, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ] 1341-23-7 Nicotinamide riboside +1.7692499 + 237.0641 1.7692499 97.88 C03150 (238.0717, 5088.88)(239.0759, 844.0)(255.0979, 41405.79)(256.1015, 5592.77)(257.1061, 1038.22) FindByMolecularFeature C11 H15 N2 O5 4 HMDB00855 N-Nitroso-N-methylurethane N-Nitroso-N-methylurethane [ C4 H8 N2 O3, overall=72.67, db=72.67, CAS ID=615-53-2, KEGG ID=C19301, METLIN ID=73013 ] 615-53-2 N-Nitroso-N-methylurethane + 132.0536 3.4229999 72.67 C19301 (155.0443, 1652.57)(133.0611, 9800.02)(134.065, 1065.23)(135.0664, 982.72) FindByMolecularFeature C4 H8 N2 O3 4 Nonoxynol-9 Nonoxynol-9 [ C33 H60 O10, overall=67.24, db=67.24, CAS ID=, METLIN ID=43278 ] Nonoxynol-9 + 633.4451 1.70675 67.24 (634.4524, 4164.74)(635.4555, 1890.1) FindByMolecularFeature C33 H60 O10 4 Octylamine +4.388 Octylamine [ C8 H19 N, overall=97.80, db=97.80, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ] 111-86-4 Octylamine +4.388 + 129.1517 4.388 97.8 C01740 (130.159, 43037.74)(131.1624, 4822.0)(132.1649, 871.16) FindByMolecularFeature C8 H19 N 4 Orthoform +6.8174996 Orthoform [ C8 H9 N O3, overall=72.00, db=72.00, CAS ID=536-25-4, KEGG ID=C14171, METLIN ID=69850 ] 536-25-4 Orthoform +6.8174996 + 167.0583 6.8174996 72 C14171 (168.0655, 6361.13)(169.0695, 1091.52)(185.0942, 739.34) FindByMolecularFeature C8 H9 N O3 4 PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C43 H70 N O8 P, overall=66.93, db=66.93, Lipid ID=LMGP02010731, METLIN ID=76966 ] PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z)) + 781.467 7.6584997 66.93 (782.4743, 4539.87)(783.4777, 1877.33) FindByMolecularFeature C43 H70 N O8 P 4 LMGP02010731 PE(O-18:0/0:0) PE(O-18:0/0:0) [ C23 H50 N O6 P, overall=47.46, db=47.46, Lipid ID=LMGP02060003, METLIN ID=46717 ] PE(O-18:0/0:0) + 489.3153 3.88975 47.46 (490.3225, 3329.09)(491.326, 1092.16) FindByMolecularFeature C23 H50 N O6 P 4 LMGP02060003 Penicilloate Penicilloate [ C20 H25 N5 O7 S, overall=76.27, db=76.27, CAS ID=, METLIN ID=1225 ] Penicilloate + 496.1763 6.0567503 76.27 (497.184, 31121.73)(498.1872, 6825.34)(499.19, 2144.9) FindByMolecularFeature C20 H25 N5 O7 S 4 PE-NMe(O-14:0/O-14:0) PE-NMe(O-14:0/O-14:0) [ C34 H72 N O6 P, overall=51.87, db=51.87, Lipid ID=LMGP02040010, METLIN ID=40770 ] PE-NMe(O-14:0/O-14:0) + 643.4873 2.03825 51.87 (644.4944, 3150.88)(645.4978, 1068.4) FindByMolecularFeature C34 H72 N O6 P 4 LMGP02040010 Phenylephrine 3-O-sulfate Phenylephrine 3-O-sulfate [ C9 H13 N O5 S, overall=73.44, db=73.44, CAS ID=, METLIN ID=711 ] Phenylephrine 3-O-sulfate + 247.0521 1.04125 73.44 (248.0597, 5227.69)(249.0613, 1228.94)(250.0578, 703.56) FindByMolecularFeature C9 H13 N O5 S 4 Phosphoenol-4-deoxy-3-tetrulosonate Phosphoenol-4-deoxy-3-tetrulosonate [ C4 H7 O7 P, overall=59.88, db=59.88, KEGG ID=C04309, METLIN ID=66160 ] Phosphoenol-4-deoxy-3-tetrulosonate + 197.994 6.8375 59.88 C04309 (199.0013, 6908.22)(200.0045, 811.67)(200.9969, 1849.65) FindByMolecularFeature C4 H7 O7 P 4 P-Hydroxydesmethylgliquidone P-Hydroxydesmethylgliquidone [ C26 H31 N3 O7 S, overall=73.84, db=73.84, CAS ID=57081-87-5, METLIN ID=3127 ] 57081-87-5 P-Hydroxydesmethylgliquidone + 529.1894 1.1825001 73.84 (530.1962, 6841.4)(531.199, 3074.42)(532.202, 1377.27) FindByMolecularFeature C26 H31 N3 O7 S 4 p-Hydroxynorpseudoephedrine p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=64.05, db=64.05, CAS ID=552-85-2, METLIN ID=2017 ] 552-85-2 p-Hydroxynorpseudoephedrine + 167.0952 4.853 64.05 (168.1025, 8227.33)(169.1043, 1737.87)(185.1302, 1281.77) FindByMolecularFeature C9 H13 N O2 4 p-Hydroxynorpseudoephedrine +1.95375 p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=77.93, db=77.93, CAS ID=552-85-2, METLIN ID=2017 ] 552-85-2 p-Hydroxynorpseudoephedrine +1.95375 + 184.1214 1.95375 77.93 (185.1286, 10540.85)(186.1298, 1562.12) FindByMolecularFeature C9 H13 N O2 4 PI(O-16:0/16:0) PI(O-16:0/16:0) [ C41 H81 O12 P, overall=87.68, db=87.68, Lipid ID=LMGP06020083, METLIN ID=81067 ] PI(O-16:0/16:0) + 796.5489 1.33225 87.68 (819.5363, 1435.82)(797.5564, 4909.15)(798.5591, 2200.31)(799.561, 893.17) FindByMolecularFeature C41 H81 O12 P 4 LMGP06020083 Pinacidil-N-Oxide Pinacidil-N-Oxide [ C13 H19 N5 O, overall=69.82, db=69.82, CAS ID=83285-82-9, METLIN ID=1942 ] 83285-82-9 Pinacidil-N-Oxide + 261.158 1.3457501 69.82 (262.1651, 5163.36)(263.1649, 940.67) FindByMolecularFeature C13 H19 N5 O 4 Piperidine +6.3184996 Piperidine [ C5 H11 N, overall=87.43, db=87.43, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +6.3184996 + 85.0891 6.3184996 87.43 C01746 (86.0964, 40846.16)(87.0995, 2938.51)(103.1233, 2858.02) FindByMolecularFeature C5 H11 N 4 Piperyline Piperyline [ C16 H17 N O3, overall=81.67, db=81.67, CAS ID=25924-78-1, KEGG ID=C10174, METLIN ID=68174 ] 25924-78-1 Piperyline + 271.1214 1.3824999 81.67 C10174 (272.1287, 4298.67)(273.1319, 930.53) FindByMolecularFeature C16 H17 N O3 4 Pro Lys Gln Pro Lys Gln [ C16 H29 N5 O5, overall=78.29, db=78.29, METLIN ID=22577 ] Pro Lys Gln + 371.2157 1.758 78.29 (372.2226, 6616.43)(373.2265, 1394.68) FindByMolecularFeature C16 H29 N5 O5 4 Pro Pro Lys Pro Pro Lys [ C16 H28 N4 O4, overall=69.00, db=69.00, METLIN ID=22430 ] Pro Pro Lys + 357.2353 2.3925 69 (358.2426, 2986.58)(359.2462, 700.22) FindByMolecularFeature C16 H28 N4 O4 4 PS(19:0/0:0) +6.55025 PS(19:0/0:0) [ C25 H50 N O9 P, overall=63.55, db=63.55, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +6.55025 + 539.323 6.55025 63.55 (540.3304, 29352.52)(541.3333, 4078.14) FindByMolecularFeature C25 H50 N O9 P 4 LMGP03050028 PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C47 H80 N O10 P, overall=62.78, db=62.78, Lipid ID=LMGP03010479, METLIN ID=78143 ] PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 871.5349 5.963 62.78 (872.5422, 2274.72)(873.5447, 1248.33) FindByMolecularFeature C47 H80 N O10 P 4 LMGP03010479 Riboflavin (Vitamin B2) Riboflavin (Vitamin B2) [ C17 H20 N4 O6, overall=81.50, db=81.50, CAS ID=83-88-5, KEGG ID=C00255, METLIN ID=233 ] 83-88-5 Riboflavin (Vitamin B2) + 376.1389 2.969 81.5 C00255 (399.1311, 821.78)(377.1455, 6317.47)(378.1499, 1384.88) FindByMolecularFeature C17 H20 N4 O6 4 Rishitin +1.6135 Rishitin [ C14 H22 O2, overall=83.56, db=83.56, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin +1.6135 + 222.1622 1.6135 83.56 C09715 (223.1695, 8250.19)(224.1715, 1383.85) FindByMolecularFeature C14 H22 O2 4 Ser Asp Met Ser Asp Met [ C12 H21 N3 O7 S, overall=64.33, db=64.33, METLIN ID=18455 ] Ser Asp Met + 373.093 1.039 64.33 (374.1003, 10680.95)(375.0983, 3489.35)(376.097, 855.88) FindByMolecularFeature C12 H21 N3 O7 S 4 Sericetin Diacetate Sericetin Diacetate [ C29 H28 O7, overall=65.20, db=65.20, CAS ID=, METLIN ID=43609 ] Sericetin Diacetate + 505.2126 1.18175 65.2 (506.2199, 6208.87)(507.2249, 2713.36)(508.228, 825.83) FindByMolecularFeature C29 H28 O7 4 Sobetirome Sobetirome [ C20 H24 O4, overall=80.53, db=80.53, CAS ID=211110-63-3, KEGG ID=C15618, METLIN ID=70980 ] 211110-63-3 Sobetirome + 350.1483 1.347 80.53 C15618 (351.1555, 5791.82)(352.1592, 1325.94) FindByMolecularFeature C20 H24 O4 4 Stovaine Stovaine [ C14 H21 N O2, overall=28.30, db=28.30, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ] 644-26-8 Stovaine + 235.1586 1.277 28.3 C14169 (236.1653, 4397.1)(237.1764, 1488.85)(488.3555, 1109.76)(471.3232, 907.96) FindByMolecularFeature C14 H21 N O2 4 Stovaine +4.0792503 Stovaine [ C14 H21 N O2, overall=76.93, db=76.93, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ] 644-26-8 Stovaine +4.0792503 + 257.1379 4.0792503 76.93 C14169 (258.1452, 6952.21)(259.1488, 1377.89) FindByMolecularFeature C14 H21 N O2 4 Tenovin-6 +3.4905 Tenovin-6 [ C25 H34 N4 O2 S, overall=83.27, db=83.27, CAS ID=1011557-82-6, METLIN ID=45456 ] 1011557-82-6 Tenovin-6 +3.4905 + 454.2411 3.4905 83.27 (455.2482, 1878.57)(472.2749, 27478.66)(473.2784, 6009.68)(474.2818, 1462.52) FindByMolecularFeature C25 H34 N4 O2 S 4 Teprenone Teprenone [ C23 H38 O, overall=78.85, db=78.85, CAS ID=6809-52-5, KEGG ID=C13297, METLIN ID=2719 ] 6809-52-5 Teprenone + 352.2724 1.5799999 78.85 C13297 (353.2803, 4602.21)(354.283, 1168.54) FindByMolecularFeature C23 H38 O 4 tetradeca-13-en-2,4-diyn-1-ol tetradeca-13-en-2,4-diyn-1-ol [ C14 H20 O, overall=47.21, db=47.21, Lipid ID=LMFA05000016, METLIN ID=75243 ] tetradeca-13-en-2,4-diyn-1-ol + 182.1671 1.1235 47.21 (205.1584, 2209.22)(183.1743, 1293.79)(382.3683, 985.89)(365.3435, 896.79) FindByMolecularFeature C14 H20 O 4 LMFA05000016 Tetranor-PGF1alpha +1.21375 Tetranor-PGF1alpha [ C16 H28 O5, overall=68.17, db=68.17, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha +1.21375 + 317.2215 1.21375 68.17 (318.2287, 10109.44)(319.2312, 2740.22) FindByMolecularFeature C16 H28 O5 4 LMFA03010213 TG(16:1(9Z)/17:0/17:1(9Z))[iso6] TG(16:1(9Z)/17:0/17:1(9Z))[iso6] [ C53 H98 O6, overall=66.44, db=66.44, Lipid ID=LMGL03010033, CAS ID=, METLIN ID=4732 ] TG(16:1(9Z)/17:0/17:1(9Z))[iso6] + 847.7623 1.11625 66.44 (848.7695, 2156.99)(849.7738, 1305.3)(850.7821, 1018.97) FindByMolecularFeature C53 H98 O6 4 LMGL03010033 THA +1.05075 THA [ C24 H36 O2, overall=99.20, db=99.20, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +1.05075 + 356.2716 1.05075 99.2 (357.2789, 74934.73)(358.2828, 20178.54)(359.2865, 3385.32) FindByMolecularFeature C24 H36 O2 4 LMFA01030822 Thr Ala Thr +6.4452496 Thr Ala Thr [ C11 H21 N3 O6, overall=70.61, db=70.61, METLIN ID=23238 ] Thr Ala Thr +6.4452496 + 291.1433 6.4452496 70.61 (292.1506, 7142.19)(293.1548, 1530.46) FindByMolecularFeature C11 H21 N3 O6 4 Thymine Thymine [ C5 H6 N2 O2, overall=55.77, db=55.77, CAS ID=65-71-4, KEGG ID=C00178, METLIN ID=290, HMP ID=HMDB00262 ] 65-71-4 Thymine + 126.043 1.5730001 55.77 C00178 (127.0509, 3056.28)(128.0609, 718.97)(129.0529, 2915.1) FindByMolecularFeature C5 H6 N2 O2 4 HMDB00262 Totarol-19-Carboxylic Acid Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=62.03, db=62.03, CAS ID=, METLIN ID=44467 ] Totarol-19-Carboxylic Acid + 338.1834 2.1025 62.03 (339.1918, 3514.68)(340.1948, 1202.38) FindByMolecularFeature C20 H28 O3 4 Traumatic Acid Traumatic Acid [ C12 H20 O4, overall=79.36, db=79.36, Lipid ID=LMFA01170002, CAS ID=6402-36-4, KEGG ID=C16308, METLIN ID=5882, HMP ID=HMDB00933 ] 6402-36-4 Traumatic Acid + 250.1188 1.26275 79.36 C16308 (251.1261, 15793.77)(252.1287, 2786.78) FindByMolecularFeature C12 H20 O4 4 HMDB00933 LMFA01170002 Trichostatin A +2.29025 Trichostatin A [ C17 H22 N2 O3, overall=63.00, db=63.00, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +2.29025 + 302.1634 2.29025 63 (303.1706, 5409.37)(304.1735, 1948.02) FindByMolecularFeature C17 H22 N2 O3 4 LMPK01000055 Trichostatin A +6.292 Trichostatin A [ C17 H22 N2 O3, overall=78.62, db=78.62, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +6.292 + 302.1631 6.292 78.62 (303.1703, 7189.98)(304.174, 1813.26) FindByMolecularFeature C17 H22 N2 O3 4 LMPK01000055 Tris(butoxyethyl)phosphate Tris(butoxyethyl)phosphate [ C18 H39 O7 P, overall=46.71, db=46.71, CAS ID=78-51-3, KEGG ID=C14446, METLIN ID=70068 ] 78-51-3 Tris(butoxyethyl)phosphate + 398.2395 5.873 46.71 C14446 (421.2229, 1768.65)(399.2458, 4860.38)(400.2479, 925.77) FindByMolecularFeature C18 H39 O7 P 4 Troglitazone sulfate Troglitazone sulfate [ C24 H27 N O8 S2, overall=57.19, db=57.19, CAS ID=107187-86-0, METLIN ID=2972 ] 107187-86-0 Troglitazone sulfate + 538.1452 1.03225 57.19 (539.1525, 5899.83)(540.1499, 3027.7)(541.1473, 1416.39) FindByMolecularFeature C24 H27 N O8 S2 4 Tropacocaine Tropacocaine [ C15 H19 N O2, overall=61.74, db=61.74, CAS ID=537-26-8, KEGG ID=C10848, METLIN ID=68627 ] 537-26-8 Tropacocaine + 245.1398 6.64075 61.74 C10848 (268.1263, 1275.68)(246.1471, 7108.31)(247.1513, 1274.55)(248.1493, 784.27) FindByMolecularFeature C15 H19 N O2 4 Tropinone Tropinone [ C8 H13 N O, overall=77.97, db=77.97, CAS ID=532-24-1, KEGG ID=C00783, METLIN ID=64425 ] 532-24-1 Tropinone + 139.0997 1.76475 77.97 C00783 (140.107, 7393.42)(141.1077, 860.94) FindByMolecularFeature C8 H13 N O 4 Val Tyr Val Tyr [ C14 H20 N2 O4, overall=64.94, db=64.94, METLIN ID=23812 ] Val Tyr + 280.1421 7.02175 64.94 (281.1494, 5132.56)(282.1508, 1377.54) FindByMolecularFeature C14 H20 N2 O4 4 Valerianine Valerianine [ C11 H15 N O, overall=75.80, db=75.80, CAS ID=30634-66-3, KEGG ID=C09991, METLIN ID=68070 ] 30634-66-3 Valerianine + 177.1159 5.3265 75.8 C09991 (178.1231, 9437.8)(179.1241, 1597.84) FindByMolecularFeature C11 H15 N O 4 Villinol Villinol [ C24 H22 O8, overall=54.24, db=54.24, Lipid ID=LMPK12060072, METLIN ID=48081 ] Villinol + 438.1349 6.0579996 54.24 (439.1421, 5994.47)(440.1469, 1256.67) FindByMolecularFeature C24 H22 O8 4 LMPK12060072 VPGPR Enterostatin +7.7265 VPGPR Enterostatin [ C23 H40 N8 O6, overall=44.62, db=44.62, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ] 144964-56-7 VPGPR Enterostatin +7.7265 + 541.3295 7.7265 44.62 (542.3371, 10696.28)(543.3397, 1627.07) FindByMolecularFeature C23 H40 N8 O6 4 HMDB03577 V-PYRRO/NO +4.3929996 V-PYRRO/NO [ C6 H11 N3 O2, overall=86.83, db=86.83, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +4.3929996 + 157.0852 4.3929996 86.83 (180.0751, 632.77)(158.0925, 22016.77)(159.0952, 1351.87) FindByMolecularFeature C6 H11 N3 O2 4 (11Z)-8,18-propano-retinal (11Z)-8,18-propano-retinal [ C23 H32 O, overall=73.79, db=73.79, Lipid ID=LMPR01090045, METLIN ID=41535 ] (11Z)-8,18-propano-retinal + 324.2461 1.1826668 73.79 (325.2534, 6874.22)(326.2562, 2253.99) FindByMolecularFeature C23 H32 O 3 LMPR01090045 (2R)-2-Hydroxy-2-methylbutanenitrile +1.6293334 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=85.68, db=85.68, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +1.6293334 + 99.0684 1.6293334 85.68 C18796 (100.0756, 17152.32)(101.0792, 1381.3) FindByMolecularFeature C5 H9 N O 3 (2R)-2-Hydroxy-2-methylbutanenitrile +6.4586663 (2R)-2-Hydroxy-2-methylbutanenitrile [ C5 H9 N O, overall=63.61, db=63.61, KEGG ID=C18796, METLIN ID=72565 ] (2R)-2-Hydroxy-2-methylbutanenitrile +6.4586663 + 99.0683 6.4586663 63.61 C18796 (100.0756, 14596.27)(101.0747, 1878.02)(117.1024, 1798.58) FindByMolecularFeature C5 H9 N O 3 (2R,4S)-2,4-Diaminopentanoate (2R,4S)-2,4-Diaminopentanoate [ C5 H12 N2 O2, overall=82.40, db=82.40, CAS ID=, KEGG ID=C03943, METLIN ID=63633 ] (2R,4S)-2,4-Diaminopentanoate + 132.0901 2.607 82.4 C03943 (133.0975, 21831.35)(134.0999, 2192.58) FindByMolecularFeature C5 H12 N2 O2 3 (9R,13R)-1a,1b-dihomo-jasmonic acid (9R,13R)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, overall=78.55, db=78.55, Lipid ID=LMFA02010010, METLIN ID=36062 ] (9R,13R)-1a,1b-dihomo-jasmonic acid + 260.1379 6.9606667 78.55 (261.1449, 4188.49)(262.1495, 756.1) FindByMolecularFeature C14 H22 O3 3 LMFA02010010 (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol [ C18 H21 F O, overall=69.55, db=69.55, KEGG ID=C15463, METLIN ID=70927 ] (R*,S*)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol + 294.1404 4.471 69.55 C15463 (295.1477, 5651.55)(296.1527, 1240.29)(297.1446, 683.67) FindByMolecularFeature C18 H21 F O 3 (S)-2-Ethyl-3-hydroxypropionic acid (S)-2-Ethyl-3-hydroxypropionic acid [ C5 H10 O3, overall=53.60, db=53.60, CAS ID=4374-62-3, METLIN ID=6618, HMP ID=HMDB02321 ] 4374-62-3 (S)-2-Ethyl-3-hydroxypropionic acid + 135.0892 6.2083335 53.6 (136.0969, 5277.92)(137.105, 875.78) FindByMolecularFeature C5 H10 O3 3 HMDB02321 (S)-3'-Hydroxycoclaurine (S)-3'-Hydroxycoclaurine [ C17 H19 N O4, overall=41.92, db=41.92, CAS ID=, KEGG ID=C06519, METLIN ID=64404 ] (S)-3'-Hydroxycoclaurine + 301.1339 1.251 41.92 C06519 (302.14, 3099.36)(319.1685, 901.37)(603.2793, 1165.0) FindByMolecularFeature C17 H19 N O4 3 (S)-Piperazine-2-carboxamide (S)-Piperazine-2-carboxamide [ C5 H11 N3 O, overall=72.28, db=72.28, KEGG ID=C19782, METLIN ID=73356 ] (S)-Piperazine-2-carboxamide + 129.0907 5.0583334 72.28 C19782 (130.098, 9755.83)(131.1058, 811.8) FindByMolecularFeature C5 H11 N3 O 3 ?-Glutamyl-?-aminopropiononitrile ?-Glutamyl-?-aminopropiononitrile [ C8 H13 N3 O3, overall=65.50, db=65.50, CAS ID=, KEGG ID=C06114, METLIN ID=63620 ] ?-Glutamyl-?-aminopropiononitrile + 199.0966 6.057667 65.5 C06114 (222.0875, 643.0)(200.1036, 4138.98)(201.1047, 848.82)(202.1105, 556.71) FindByMolecularFeature C8 H13 N3 O3 3 ?-PHENYL-gamma-Aminobutyric Acid +6.8700004 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=79.83, db=79.83, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +6.8700004 + 179.0949 6.8700004 79.83 (180.1022, 14090.73)(181.1045, 2267.91) FindByMolecularFeature C10 H13 N O2 3 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=62.32, db=62.32, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ] 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide + 256.1065 2.4273336 62.32 C15497 (257.1138, 4373.88)(258.1154, 1128.58) FindByMolecularFeature C11 H16 N2 O5 3 HMDB11648 1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.3176665 1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=78.98, db=78.98, KEGG ID=C15179, METLIN ID=70669 ] 1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.3176665 + 322.1351 6.3176665 78.98 C15179 (323.1425, 9708.6)(324.1455, 2503.16)(325.1452, 873.36) FindByMolecularFeature C22 H20 O 3 1,8-Diazacyclotetradecane-2,9-dione 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=73.84, db=73.84, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione + 226.1686 5.8266664 73.84 C04277 (227.1754, 4701.1)(228.1703, 621.7) FindByMolecularFeature C12 H22 N2 O2 3 1,9-Dimethyluric acid 1,9-Dimethyluric acid [ C7 H8 N4 O3, overall=58.26, db=58.26, CAS ID=55441-62-8, METLIN ID=58078, HMP ID=HMDB02026 ] 55441-62-8 1,9-Dimethyluric acid + 196.0603 1.9743334 58.26 (197.0675, 5773.15)(198.0678, 1302.76) FindByMolecularFeature C7 H8 N4 O3 3 HMDB02026 11,12-dihydroxy stearic acid 11,12-dihydroxy stearic acid [ C18 H36 O4, overall=47.24, db=47.24, Lipid ID=LMFA01050093, METLIN ID=35470 ] 11,12-dihydroxy stearic acid + 316.2606 1.1723332 47.24 (339.2467, 1452.85)(317.2683, 1722.72) FindByMolecularFeature C18 H36 O4 3 LMFA01050093 11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol 11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol [ C28 H45 Cl O3, overall=49.69, db=49.69, Lipid ID=LMST03020327, METLIN ID=42261 ] 11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chloromethyl)-1?,25-dihydroxycholecalciferol + 486.2918 6.3929996 49.69 (487.298, 1922.7)(488.2935, 1485.6) FindByMolecularFeature C28 H45 Cl O3 3 LMST03020327 1123.7948@5.702 1123.7948@5.702 + 1123.7948 5.702 (1124.8021, 2465.16)(1125.8035, 903.5) FindByMolecularFeature 3 11-Methyl-9Z,12-tridecadienyl acetate +1.175 11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=83.18, db=83.18, Lipid ID=LMFA05000328, METLIN ID=46279 ] 11-Methyl-9Z,12-tridecadienyl acetate +1.175 + 252.2093 1.175 83.18 (253.2166, 18771.06)(254.2189, 3751.48)(270.2456, 637.7) FindByMolecularFeature C16 H28 O2 3 LMFA05000328 1205.3063@1.0093333 1205.3063@1.0093333 + 1205.3063 1.0093333 (1206.3022, 1085.02)(1207.3025, 1008.68)(1208.297, 1057.65)(1223.3414, 5185.23)(1224.3396, 3252.06)(1225.3372, 1962.39) FindByMolecularFeature 3 121.917@5.7693334 121.917@5.7693334 + 121.917 5.7693334 (122.9243, 29298.47)(123.9283, 627.98) FindByMolecularFeature 3 1211.7618@5.6943336 1211.7618@5.6943336 + 1211.7618 5.6943336 (1212.7686, 2313.49)(1213.7744, 1312.37) FindByMolecularFeature 3 1220.3351@1.0076667 1220.3351@1.0076667 + 1220.3351 1.0076667 (1221.3424, 3995.62)(1222.3423, 3918.97)(1223.3412, 2974.75) FindByMolecularFeature 3 123.017@7.208 123.017@7.208 + 123.017 7.208 (124.0243, 10704.97)(125.0259, 2181.63) FindByMolecularFeature 3 1294.356@1.011 1294.356@1.011 + 1294.356 1.011 (1295.3633, 3096.24)(1296.3622, 3674.69)(1297.361, 2849.37) FindByMolecularFeature 3 13,14-dihydro-15-keto Prostaglandin J2 +1.1516666 13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, overall=52.21, db=52.21, METLIN ID=45147 ] 13,14-dihydro-15-keto Prostaglandin J2 +1.1516666 + 334.2131 1.1516666 52.21 (335.2204, 2501.96)(336.2272, 1263.52)(352.2445, 998.41) FindByMolecularFeature C20 H30 O4 3 15-HETE-GABA 15-HETE-GABA [ C24 H39 N O4, overall=68.87, db=68.87, Lipid ID=LMFA08020148, METLIN ID=75529 ] 15-HETE-GABA + 422.3134 1.6706667 68.87 (423.3207, 3072.37)(424.3242, 1128.48) FindByMolecularFeature C24 H39 N O4 3 LMFA08020148 15-Oxo-5?-cholan-24-oic Acid 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=78.77, db=78.77, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid + 374.2819 1.0803334 78.77 (397.2733, 2278.0)(398.2853, 1402.64)(375.2899, 2891.91)(376.297, 1410.08)(392.3157, 21903.4)(393.3195, 4510.33) FindByMolecularFeature C24 H38 O3 3 15-Oxo-5?-cholan-24-oic Acid +1.256 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=52.76, db=52.76, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid +1.256 + 374.2821 1.256 52.76 (375.2894, 3358.86)(376.2998, 1216.16) FindByMolecularFeature C24 H38 O3 3 181.1309@1.4446665 181.1309@1.4446665 + 181.1309 1.4446665 (182.1382, 2067.06)(183.1412, 1115.24)(184.1332, 1571.63) FindByMolecularFeature 3 18-hydroxy-9R,10S-epoxy-stearic acid +1.2876667 18-hydroxy-9R,10S-epoxy-stearic acid [ C18 H34 O4, overall=41.11, db=41.11, Lipid ID=LMFA02000003, METLIN ID=36010 ] 18-hydroxy-9R,10S-epoxy-stearic acid +1.2876667 + 314.2478 1.2876667 41.11 (337.2377, 6215.1)(338.2421, 2148.47)(315.2528, 2164.0)(316.2492, 1285.59) FindByMolecularFeature C18 H34 O4 3 LMFA02000003 1-Aminocyclohexanecarboxylic acid +5.130333 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=86.12, db=86.12, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +5.130333 + 143.095 5.130333 86.12 (144.1023, 15818.22)(145.1048, 1092.6) FindByMolecularFeature C7 H13 N O2 3 HMDB02279 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one [ C19 H30 O5, overall=81.74, db=81.74, Lipid ID=LMST02020108, METLIN ID=84294 ] 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one + 338.2092 1.1216667 81.74 (361.1973, 1559.85)(339.2186, 2393.59)(340.211, 2020.24)(341.21, 1689.14)(356.2429, 6239.61)(357.2473, 1115.56) FindByMolecularFeature C19 H30 O5 3 LMST02020108 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol [ C7 H16 N4 O4, overall=40.50, db=40.50, CAS ID=, KEGG ID=C01298, METLIN ID=64557 ] 1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol + 220.1149 2.4966667 40.5 C01298 (221.1222, 6661.45)(222.1222, 1260.4) FindByMolecularFeature C7 H16 N4 O4 3 1-Methylhypoxanthine +2.371 1-Methylhypoxanthine [ C6 H6 N4 O, overall=57.29, db=57.29, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine +2.371 + 150.0544 2.371 57.29 (151.0618, 6718.76)(152.0689, 1035.62)(153.0664, 1319.35) FindByMolecularFeature C6 H6 N4 O 3 2-(N-morpholino)ethanesulfonic acid +6.4026666 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=69.80, db=69.80, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid +6.4026666 + 195.0567 6.4026666 69.8 (196.0636, 8224.6)(197.0661, 1183.39) FindByMolecularFeature C6 H13 N O4 S 3 2,3,5-Trimethacarb +6.6106663 2,3,5-Trimethacarb [ C11 H15 N O2, overall=65.88, db=65.88, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb +6.6106663 + 193.1106 6.6106663 65.88 C18957 (194.1179, 16956.83)(195.1218, 4043.98) FindByMolecularFeature C11 H15 N O2 3 2,3-Dinor-11b-PGF2? 2,3-Dinor-11b-PGF2? [ C18 H30 O5, overall=81.85, db=81.85, Lipid ID=LMFA03010011, CAS ID=240405-20-3, METLIN ID=3811 ] 240405-20-3 2,3-Dinor-11b-PGF2? + 326.2093 1.3816667 81.85 (327.2167, 12181.98)(328.2203, 2866.21) FindByMolecularFeature C18 H30 O5 3 LMFA03010011 2,4-Diaminoanisole 2,4-Diaminoanisole [ C7 H10 N2 O, overall=68.36, db=68.36, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ] 615-05-4 2,4-Diaminoanisole + 155.1061 5.011667 68.36 C19218 (156.1134, 11880.95)(157.1172, 1165.23)(158.1176, 8718.33) FindByMolecularFeature C7 H10 N2 O 3 2,4-Diaminoanisole +3.5993335 2,4-Diaminoanisole [ C7 H10 N2 O, overall=83.94, db=83.94, CAS ID=615-05-4, KEGG ID=C19218, METLIN ID=72941 ] 615-05-4 2,4-Diaminoanisole +3.5993335 + 155.1061 3.5993335 83.94 C19218 (156.1134, 13257.69)(157.116, 1510.09)(158.1174, 1100.09) FindByMolecularFeature C7 H10 N2 O 3 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol [ C23 H40 O5, overall=53.41, db=53.41, Lipid ID=LMST04060001, METLIN ID=84906 ] 24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol + 396.2868 1.1713334 53.41 (397.2931, 1131.36)(414.3208, 6897.81)(415.3222, 3455.44)(416.3206, 1283.13) FindByMolecularFeature C23 H40 O5 3 LMST04060001 2-amino-8-oxo-9,10-epoxy-decanoic acid +1.9973334 2-amino-8-oxo-9,10-epoxy-decanoic acid [ C10 H17 N O4, overall=49.43, db=49.43, KEGG ID=C12027, METLIN ID=35859 ] 2-amino-8-oxo-9,10-epoxy-decanoic acid +1.9973334 + 215.1159 1.9973334 49.43 C12027 (216.1231, 3756.42)(217.1163, 794.21) FindByMolecularFeature C10 H17 N O4 3 2'-Deoxymugineic acid +6.6060004 2'-Deoxymugineic acid [ C12 H20 N2 O7, overall=80.50, db=80.50, CAS ID=74235-24-8, KEGG ID=C15485, METLIN ID=70941 ] 74235-24-8 2'-Deoxymugineic acid +6.6060004 + 304.1268 6.6060004 80.5 C15485 (305.1341, 4787.48)(306.1388, 814.58) FindByMolecularFeature C12 H20 N2 O7 3 2E-hexenol +1.193 2E-hexenol [ C6 H12 O, overall=52.25, db=52.25, Lipid ID=LMFA05000060, METLIN ID=36517 ] 2E-hexenol +1.193 + 100.0896 1.193 52.25 (123.0802, 1604.38)(223.1702, 1474.39)(101.0966, 6600.68)(102.0928, 1258.67) FindByMolecularFeature C6 H12 O 3 LMFA05000060 2-Ethyltoluene 2-Ethyltoluene [ C9 H12, overall=79.31, db=79.31, CAS ID=611-14-3, KEGG ID=C14572, METLIN ID=70167 ] 611-14-3 2-Ethyltoluene + 120.093 1.1456666 79.31 C14572 (121.1005, 60025.86)(122.1023, 5503.82) FindByMolecularFeature C9 H12 3 2-Hexynoic acid, 6-hydroxy- 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=86.78, db=86.78, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- + 128.0477 6.2776666 86.78 (129.056, 4099.46)(130.0613, 786.05)(146.0814, 86143.12)(147.0847, 7128.71) FindByMolecularFeature C6 H8 O3 3 LMFA01050273 2-Hexynoic acid, 6-hydroxy- +7.3039994 2-Hexynoic acid, 6-hydroxy- [ C6 H8 O3, overall=41.59, db=41.59, Lipid ID=LMFA01050273, METLIN ID=74637 ] 2-Hexynoic acid, 6-hydroxy- +7.3039994 + 150.028 7.3039994 41.59 (151.0353, 14751.92)(152.0365, 3051.66) FindByMolecularFeature C6 H8 O3 3 LMFA01050273 2-Hydroxyethinylestradiol 2-Hydroxyethinylestradiol [ C20 H24 O3, overall=78.24, db=78.24, CAS ID=50394-89-3, METLIN ID=1160 ] 50394-89-3 2-Hydroxyethinylestradiol + 334.153 1.223 78.24 (335.1606, 6912.64)(336.1654, 1717.35) FindByMolecularFeature C20 H24 O3 3 2-Hydroxyfelbamate +6.2269998 2-Hydroxyfelbamate [ C11 H14 N2 O5, overall=80.88, db=80.88, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ] 109482-32-8 2-Hydroxyfelbamate +6.2269998 + 254.0905 6.2269998 80.88 C16582 (255.0976, 13375.67)(256.1025, 1999.09) FindByMolecularFeature C11 H14 N2 O5 3 2-Hydroxypyridine +4.9263334 2-Hydroxypyridine [ C5 H5 N O, overall=89.90, db=89.90, CAS ID=142-08-5, KEGG ID=C02502, METLIN ID=65779 ] 142-08-5 2-Hydroxypyridine +4.9263334 + 112.0634 4.9263334 89.9 C02502 (113.0707, 53071.1)(114.0765, 3260.31)(115.0876, 767.65) FindByMolecularFeature C5 H5 N O 3 2-Imino-4-methylpiperidine 2-Imino-4-methylpiperidine [ C6 H12 N2, overall=38.33, db=38.33, CAS ID=165383-72-2, METLIN ID=64866 ] 165383-72-2 2-Imino-4-methylpiperidine + 112.0998 7.640333 38.33 (113.1071, 9740.17)(114.1019, 2086.46) FindByMolecularFeature C6 H12 N2 3 3,4,5-Trimethoxytoluene 3,4,5-Trimethoxytoluene [ C10 H14 O3, overall=66.74, db=66.74, CAS ID=6443-69-2, KEGG ID=C17822, METLIN ID=71916 ] 6443-69-2 3,4,5-Trimethoxytoluene + 204.0754 2.9126666 66.74 C17822 (205.0826, 7488.12)(206.0862, 1540.07) FindByMolecularFeature C10 H14 O3 3 3,6-dioxo-decanoic acid +6.36 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=69.02, db=69.02, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +6.36 + 217.1317 6.36 69.02 (218.1389, 3656.7)(219.1463, 592.2) FindByMolecularFeature C10 H16 O4 3 LMFA01060079 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.6843333 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=79.13, db=79.13, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.6843333 + 390.277 1.6843333 79.13 C11637 (391.2844, 6148.35)(392.2882, 1858.98)(393.2964, 748.59)(781.5603, 1582.09)(782.5655, 935.02) FindByMolecularFeature C24 H38 O4 3 3?,5?-Tetrahydronorethindrone glucuronide 3?,5?-Tetrahydronorethindrone glucuronide [ C26 H38 O8, overall=73.98, db=73.98, CAS ID=, METLIN ID=1058 ] 3?,5?-Tetrahydronorethindrone glucuronide + 478.2564 2.221 73.98 (479.2626, 3503.78)(480.267, 1120.95)(496.2908, 3469.57)(497.2933, 1066.78) FindByMolecularFeature C26 H38 O8 3 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4499999 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=98.64, db=98.64, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4499999 + 406.2719 1.4499999 98.64 (429.2608, 3757.62)(407.2792, 16442.47)(408.2829, 4631.23)(409.2849, 1033.14)(424.3052, 4511.79)(425.2988, 1637.1) FindByMolecularFeature C24 H38 O5 3 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.5216666 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=98.52, db=98.52, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.5216666 + 372.2663 1.5216666 98.52 (373.2734, 23431.93)(374.2771, 6009.56)(375.2817, 1243.66) FindByMolecularFeature C24 H36 O3 3 321.2877@1.165 321.2877@1.165 + 321.2877 1.165 (322.295, 2527.14)(323.2978, 868.54)(324.2819, 2276.34) FindByMolecularFeature 3 384.7337@5.8093333 384.7337@5.8093333 + 384.7337 5.8093333 (385.741, 10522.94)(386.745, 1304.2)(770.4738, 4144.64)(771.4783, 1435.01) FindByMolecularFeature 3 3-Dehydrocarnitine +6.873667 3-Dehydrocarnitine [ C7 H14 N O3, overall=97.30, db=97.30, CAS ID=10457-99-5, KEGG ID=C02636, METLIN ID=958 ] 10457-99-5 3-Dehydrocarnitine +6.873667 + 159.0897 6.873667 97.3 C02636 (182.0797, 1653.33)(160.0969, 82786.92)(161.1004, 7807.69)(162.1108, 1180.92) FindByMolecularFeature C7 H14 N O3 3 3-Guanidinopropanoate +6.677 3-Guanidinopropanoate [ C4 H9 N3 O2, overall=82.46, db=82.46, CAS ID=353-09-3, KEGG ID=C03065, METLIN ID=65896 ] 353-09-3 3-Guanidinopropanoate +6.677 + 131.0693 6.677 82.46 C03065 (132.0765, 8110.17)(133.0786, 763.4)(263.1398, 1948.32) FindByMolecularFeature C4 H9 N3 O2 3 3-hexenal 3-hexenal [ C6 H10 O, overall=46.42, db=46.42, Lipid ID=LMFA06000003, METLIN ID=75293 ] 3-hexenal + 98.0731 1.177 46.42 (99.0808, 1330.38)(214.1806, 1567.41)(197.1532, 2457.53) FindByMolecularFeature C6 H10 O 3 LMFA06000003 3-hexenedial +2.3813334 3-hexenedial [ C6 H8 O2, overall=75.52, db=75.52, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial +2.3813334 + 112.0524 2.3813334 75.52 (247.0986, 1414.55)(113.0597, 18392.32)(114.0645, 1700.77)(115.0512, 1027.8) FindByMolecularFeature C6 H8 O2 3 LMFA06000010 3-Hydroxybiphenyl 3-Hydroxybiphenyl [ C12 H10 O, overall=68.56, db=68.56, CAS ID=580-51-8, KEGG ID=C14342, METLIN ID=69979 ] 580-51-8 3-Hydroxybiphenyl + 187.0999 5.2753334 68.56 C14342 (188.1076, 4599.31)(189.1119, 1002.59) FindByMolecularFeature C12 H10 O 3 3-Methylorsellinic Acid +2.2306666 3-Methylorsellinic Acid [ C9 H10 O4, overall=68.59, db=68.59, CAS ID=4707-46-4, METLIN ID=43818 ] 4707-46-4 3-Methylorsellinic Acid +2.2306666 + 199.085 2.2306666 68.59 (200.0922, 7120.63)(201.0976, 1178.26) FindByMolecularFeature C9 H10 O4 3 3-Phenylpropionaldoxim 3-Phenylpropionaldoxim [ C9 H11 N O, overall=61.02, db=61.02, CAS ID=, KEGG ID=C17236, METLIN ID=64524 ] 3-Phenylpropionaldoxim + 149.0842 5.295 61.02 C17236 (150.0915, 9457.54)(151.0959, 2205.58) FindByMolecularFeature C9 H11 N O 3 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=57.41, db=57.41, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol + 242.1381 6.64 57.41 C19603 (243.1454, 6936.24)(244.1422, 1569.43) FindByMolecularFeature C10 H15 N3 O3 3 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.8389999 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=67.80, db=67.80, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.8389999 + 225.1123 1.8389999 67.8 C19603 (226.1196, 3312.76)(227.1228, 346.12)(228.123, 1274.51) FindByMolecularFeature C10 H15 N3 O3 3 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +6.738333 4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol [ C6 H8 N2 O2, overall=47.55, db=47.55, 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 +6.738333 + 140.0585 6.738333 47.55 C13693 (141.0662, 2627.4)(158.0923, 4279.52) FindByMolecularFeature C6 H8 N2 O2 3 422.7693@5.8033333 422.7693@5.8033333 + 422.7693 5.8033333 (423.7765, 9412.83)(424.7824, 773.95) FindByMolecularFeature 3 426.2589@1.6586666 426.2589@1.6586666 + 426.2589 1.6586666 (427.2675, 1683.6)(428.2655, 871.01)(429.2524, 836.14) FindByMolecularFeature 3 466.7957@6.133 466.7957@6.133 + 466.7957 6.133 (467.803, 8224.84)(468.8062, 1012.6) FindByMolecularFeature 3 4-Methoxytyramine +6.6496663 4-Methoxytyramine [ C9 H13 N O2, overall=65.65, db=65.65, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ] 3213-30-7 4-Methoxytyramine +6.6496663 + 167.0951 6.6496663 65.65 (168.1024, 5815.13)(169.101, 1026.92) FindByMolecularFeature C9 H13 N O2 3 HMDB12162 4-Methylaminobutyrate +1.7296667 4-Methylaminobutyrate [ C5 H11 N O2, overall=85.28, db=85.28, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate +1.7296667 + 117.079 1.7296667 85.28 C15987 (118.0863, 15710.44)(119.0888, 1311.32)(235.1688, 763.54) FindByMolecularFeature C5 H11 N O2 3 4-Nitrotoluene +6.6433334 4-Nitrotoluene [ C7 H7 N O2, overall=98.22, db=98.22, CAS ID=99-99-0, KEGG ID=C14394, METLIN ID=70025 ] 99-99-0 4-Nitrotoluene +6.6433334 + 154.0741 6.6433334 98.22 C14394 (155.0814, 61596.45)(156.0847, 5337.54)(157.0907, 1232.46) FindByMolecularFeature C7 H7 N O2 3 4-Oxovalproic acid +6.5709996 4-Oxovalproic acid [ C8 H14 O3, overall=59.81, db=59.81, CAS ID=688-04-0, KEGG ID=C16655, METLIN ID=2995 ] 688-04-0 4-Oxovalproic acid +6.5709996 + 175.1211 6.5709996 59.81 C16655 (176.1285, 4931.98)(177.1336, 760.59)(178.1278, 750.51) FindByMolecularFeature C8 H14 O3 3 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone [ C18 H18 O8, overall=77.56, db=77.56, Lipid ID=LMPK12140637, METLIN ID=53114 ] 5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone + 379.1267 1.5486666 77.56 (380.1341, 5512.2)(381.1379, 1410.77) FindByMolecularFeature C18 H18 O8 3 LMPK12140637 502.1015@1.0300001 502.1015@1.0300001 + 502.1015 1.0300001 (503.1068, 1382.88)(504.1081, 827.07)(505.0904, 1512.35) FindByMolecularFeature 3 526.6538@7.921 526.6538@7.921 + 526.6538 7.921 (527.6612, 5178.12)(528.6668, 633.44) FindByMolecularFeature 3 578.4189@4.457667 578.4189@4.457667 + 578.4189 4.457667 (579.4274, 3102.09)(580.4246, 2327.89) FindByMolecularFeature 3 595.1318@1.0263333 595.1318@1.0263333 + 595.1318 1.0263333 (596.1413, 1083.46)(597.1307, 1088.96)(613.1722, 14967.12)(614.1673, 10335.14)(615.1649, 4928.56)(616.1644, 1881.26) FindByMolecularFeature 3 596.1202@1.045 596.1202@1.045 + 596.1202 1.045 (597.1275, 2043.9)(598.1255, 1367.01)(599.1157, 793.13) FindByMolecularFeature 3 597.1772@1.0363333 597.1772@1.0363333 + 597.1772 1.0363333 (598.1845, 2709.4)(599.1844, 2095.05)(600.1766, 1016.9) FindByMolecularFeature 3 5-Hydroxy-3,4-dihydrocarbostyryl 5-Hydroxy-3,4-dihydrocarbostyryl [ C9 H9 N O2, overall=68.94, db=68.94, CAS ID=30389-33-4, METLIN ID=1550 ] 30389-33-4 5-Hydroxy-3,4-dihydrocarbostyryl + 163.0636 3.3633335 68.94 (164.0709, 4861.71)(165.073, 1123.03)(166.0758, 1672.05) FindByMolecularFeature C9 H9 N O2 3 5-Hydroxydopamine +6.352667 5-Hydroxydopamine [ C8 H11 N O3, overall=58.33, db=58.33, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +6.352667 + 169.0752 6.352667 58.33 (170.0825, 3209.38)(171.0791, 636.38)(187.1081, 2260.54) FindByMolecularFeature C8 H11 N O3 3 HMDB04817 5-Hydroxyindol-2-carboxylic acid 5-Hydroxyindol-2-carboxylic acid [ C9 H7 N O3, overall=87.32, db=87.32, CAS ID=21598-06-1, METLIN ID=44729 ] 21598-06-1 5-Hydroxyindol-2-carboxylic acid + 177.0426 2.2193334 87.32 (178.0501, 9338.56)(179.0532, 971.51) FindByMolecularFeature C9 H7 N O3 3 5-methyl-octadecanoic acid 5-methyl-octadecanoic acid [ C19 H38 O2, overall=54.50, db=54.50, METLIN ID=34606 ] 5-methyl-octadecanoic acid + 315.3134 4.3059998 54.5 (316.3209, 2850.16)(317.3218, 1147.57) FindByMolecularFeature C19 H38 O2 3 5-Phenyl-1,3-oxazinane-2,4-dione 5-Phenyl-1,3-oxazinane-2,4-dione [ C10 H9 N O3, overall=78.08, db=78.08, KEGG ID=C16596, METLIN ID=71253 ] 5-Phenyl-1,3-oxazinane-2,4-dione + 191.0587 1.5209999 78.08 C16596 (214.0473, 1387.64)(192.066, 7830.04)(193.0684, 1309.79) FindByMolecularFeature C10 H9 N O3 3 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid [ C9 H4 Cl2 N2 O3, overall=55.43, db=55.43, CAS ID=, METLIN ID=43878 ] 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid + 274.9868 2.8153334 55.43 (275.9941, 4101.33)(276.995, 1049.45) FindByMolecularFeature C9 H4 Cl2 N2 O3 3 6'?-Hydroxylovastatin 6'?-Hydroxylovastatin [ C24 H36 O6, overall=75.91, db=75.91, CAS ID=125638-71-3, METLIN ID=1038 ] 125638-71-3 6'?-Hydroxylovastatin + 420.2521 6.054333 75.91 (443.2349, 1352.64)(421.2593, 3185.04)(422.2624, 998.99) FindByMolecularFeature C24 H36 O6 3 664.7369@8.762 664.7369@8.762 + 664.7369 8.762 (665.7442, 5047.05)(666.7476, 1230.82) FindByMolecularFeature 3 669.5359@1.1403333 669.5359@1.1403333 + 669.5359 1.1403333 (670.5422, 2309.63)(671.541, 1530.11)(672.5264, 2177.06) FindByMolecularFeature 3 683.5369@1.0243334 683.5369@1.0243334 + 683.5369 1.0243334 (684.5442, 1633.88)(685.5445, 1332.37)(686.5541, 1990.66) FindByMolecularFeature 3 6-hydroxy caproic acid 6-hydroxy caproic acid [ C6 H12 O3, overall=64.49, db=64.49, Lipid ID=LMFA01050015, KEGG ID=C06103, METLIN ID=35397 ] 6-hydroxy caproic acid + 132.0789 1.7133332 64.49 C06103 (287.1423, 780.34)(133.0862, 5203.77)(134.082, 688.61) FindByMolecularFeature C6 H12 O3 3 LMFA01050015 6-Hydroxyindolelactate 6-Hydroxyindolelactate [ C11 H11 N O4, overall=72.37, db=72.37, KEGG ID=C05657, METLIN ID=66327 ] 6-Hydroxyindolelactate + 221.0694 3.7293332 72.37 C05657 (222.0763, 4364.14)(223.0792, 923.01) FindByMolecularFeature C11 H11 N O4 3 6-nonenal +1.1750001 6-nonenal [ C9 H16 O, overall=46.83, db=46.83, METLIN ID=36564 ] 6-nonenal +1.1750001 + 140.1206 1.1750001 46.83 (163.1113, 861.27)(303.2308, 965.96)(141.1275, 1130.14)(158.1543, 8083.19)(281.25, 2267.8) FindByMolecularFeature C9 H16 O 3 6Z-hexadecenoic acid 6Z-hexadecenoic acid [ C16 H30 O2, overall=59.13, db=59.13, METLIN ID=34931 ] 6Z-hexadecenoic acid + 276.2072 1.0953335 59.13 (277.2144, 2854.18)(278.217, 1120.29) FindByMolecularFeature C16 H30 O2 3 7,8-Dihydro-14-hydroxynormorphine 7,8-Dihydro-14-hydroxynormorphine [ C16 H19 N O4, overall=80.27, db=80.27, CAS ID=58477-92-2, METLIN ID=1401 ] 58477-92-2 7,8-Dihydro-14-hydroxynormorphine + 306.1581 2.2299998 80.27 (307.1654, 7100.31)(308.1681, 1649.66) FindByMolecularFeature C16 H19 N O4 3 763.6327@1.0156666 763.6327@1.0156666 + 763.6327 1.0156666 (764.6399, 1662.09)(765.6438, 849.02)(766.6548, 11241.13) FindByMolecularFeature 3 766.6517@1.0203333 766.6517@1.0203333 + 766.6517 1.0203333 (767.6582, 6208.84)(768.6694, 6012.7)(769.6726, 2551.65)(770.669, 715.33) FindByMolecularFeature 3 7-octenoic acid 7-octenoic acid [ C8 H14 O2, overall=36.20, db=36.20, METLIN ID=35230 ] 7-octenoic acid + 142.0995 1.2376667 36.2 (143.1058, 2064.64)(302.2327, 881.82)(285.2075, 2537.71) FindByMolecularFeature C8 H14 O2 3 832.2333@1.0193334 832.2333@1.0193334 + 832.2333 1.0193334 (833.2419, 9289.57)(834.239, 8044.65)(835.2384, 4406.35) FindByMolecularFeature 3 850.245@1.0153333 850.245@1.0153333 + 850.245 1.0153333 (851.2523, 27635.37)(852.2504, 24663.03)(853.2506, 12767.5) FindByMolecularFeature 3 893.2532@1.0136667 893.2532@1.0136667 + 893.2532 1.0136667 (894.261, 1353.53)(895.2593, 1255.22)(896.2559, 1335.27)(897.2619, 777.56) FindByMolecularFeature 3 8-tridecynoic acid +6.5343337 8-tridecynoic acid [ C13 H22 O2, overall=73.87, db=73.87, METLIN ID=35255 ] 8-tridecynoic acid +6.5343337 + 232.1461 6.5343337 73.87 (255.135, 627.21)(233.1506, 4506.51)(234.1531, 940.57) FindByMolecularFeature C13 H22 O2 3 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=77.53, db=77.53, Lipid ID=LMST01010293, METLIN ID=83895 ] 9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol + 507.3562 1.849 77.53 (508.3635, 2824.31)(509.3658, 929.47) FindByMolecularFeature C29 H46 O6 3 LMST01010293 912.8264@5.688 912.8264@5.688 + 912.8264 5.688 (913.8329, 2229.76)(914.8311, 647.86) FindByMolecularFeature 3 921.7644@1.051 921.7644@1.051 + 921.7644 1.051 (922.7711, 1356.49)(923.7716, 908.26)(924.7847, 3185.4)(925.7906, 2443.99) FindByMolecularFeature 3 9-O-Demethyl-2alpha-hydroxyhomolycorine 9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=79.59, db=79.59, KEGG ID=C12239, METLIN ID=69386 ] 9-O-Demethyl-2alpha-hydroxyhomolycorine + 334.1527 6.2520003 79.59 C12239 (335.16, 6264.86)(336.1639, 1517.08) FindByMolecularFeature C17 H19 N O5 3 9Z,12E,15Z-octadecatrienoic acid +1.1836667 9Z,12E,15Z-octadecatrienoic acid [ C18 H30 O2, overall=46.52, db=46.52, METLIN ID=35016 ] 9Z,12E,15Z-octadecatrienoic acid +1.1836667 + 278.2251 1.1836667 46.52 (301.2142, 1622.12)(279.2324, 3420.25) FindByMolecularFeature C18 H30 O2 3 a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol [ C13 H21 N O2, overall=69.40, db=69.40, CAS ID=18259-41-1, METLIN ID=2015 ] 18259-41-1 a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol + 223.1582 4.307667 69.4 (224.1655, 6515.32)(225.1644, 614.78) FindByMolecularFeature C13 H21 N O2 3 Ac-Tyr-OEt Ac-Tyr-OEt [ C13 H17 N O4, overall=26.22, db=26.22, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt + 251.1162 1.5813333 26.22 C01657 (252.1235, 3908.34)(253.1344, 1757.71) FindByMolecularFeature C13 H17 N O4 3 Ac-Tyr-OEt +6.5769997 Ac-Tyr-OEt [ C13 H17 N O4, overall=41.48, db=41.48, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +6.5769997 + 229.1331 6.5769997 41.48 C01657 (252.1243, 2947.4)(230.1391, 2429.78)(231.1459, 550.76) FindByMolecularFeature C13 H17 N O4 3 Ac-Tyr-OEt +6.7226663 Ac-Tyr-OEt [ C13 H17 N O4, overall=98.78, db=98.78, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +6.7226663 + 251.1161 6.7226663 98.78 C01657 (252.1235, 54591.79)(253.1268, 7996.88)(254.1298, 1395.31)(269.1493, 1624.1) FindByMolecularFeature C13 H17 N O4 3 Aeroplysinin 1 Aeroplysinin 1 [ C9 H9 Br2 N O3, overall=49.30, db=49.30, CAS ID=28656-91-9, KEGG ID=C17099, METLIN ID=71558 ] 28656-91-9 Aeroplysinin 1 + 353.9241 6.066667 49.3 C17099 (354.9314, 2344.21)(355.928, 1205.57) FindByMolecularFeature C9 H9 Br2 N O3 3 Agecorynin D Agecorynin D [ C19 H18 O9, overall=80.96, db=80.96, Lipid ID=LMPK12111500, METLIN ID=49922 ] Agecorynin D + 390.0948 2.9140003 80.96 (391.1018, 5930.21)(392.1054, 1030.68) FindByMolecularFeature C19 H18 O9 3 LMPK12111500 Amino acid(Arg-) +8.681333 Amino acid(Arg-) [ C6 H14 N4 O2, overall=75.04, db=75.04, KEGG ID=C02385, METLIN ID=63425 ] Amino acid(Arg-) +8.681333 + 174.1118 8.681333 75.04 C02385 (175.1191, 10515.11)(176.1239, 1260.37) FindByMolecularFeature C6 H14 N4 O2 3 aminohippuric acid aminohippuric acid [ C9 H10 N2 O3, overall=82.20, db=82.20, CAS ID=61-78-9, METLIN ID=3927 ] 61-78-9 aminohippuric acid + 194.0692 7.9583335 82.2 (195.0765, 10857.7)(196.0809, 1402.61) FindByMolecularFeature C9 H10 N2 O3 3 Ammodendrine +6.370333 Ammodendrine [ C12 H20 N2 O, overall=64.09, db=64.09, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine +6.370333 + 230.1382 6.370333 64.09 C10125 (231.1455, 7428.31)(232.1518, 1638.83) FindByMolecularFeature C12 H20 N2 O 3 Anapheline Anapheline [ C13 H24 N2 O, overall=32.16, db=32.16, CAS ID=19519-53-0, KEGG ID=C06183, METLIN ID=64435 ] 19519-53-0 Anapheline + 224.1804 1.1876668 32.16 C06183 (247.1714, 1543.2)(225.1941, 4467.38)(242.2135, 727.11)(466.4087, 1503.13) FindByMolecularFeature C13 H24 N2 O 3 Arborinine +1.8623333 Arborinine [ C16 H15 N O4, overall=54.61, db=54.61, CAS ID=5489-57-6, KEGG ID=C10643, METLIN ID=68458 ] 5489-57-6 Arborinine +1.8623333 + 302.1269 1.8623333 54.61 C10643 (303.1341, 4672.96)(304.1333, 1506.34) FindByMolecularFeature C16 H15 N O4 3 Atropaldehyde Atropaldehyde [ C9 H8 O, overall=19.23, db=19.23, KEGG ID=C16592, METLIN ID=71249 ] Atropaldehyde + 132.0593 1.572 19.23 C16592 (133.0674, 1684.29)(282.1571, 1093.04) FindByMolecularFeature C9 H8 O 3 Avermectin A1a monosaccharide Avermectin A1a monosaccharide [ C42 H62 O11, overall=65.67, db=65.67, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide + 759.4543 7.868 65.67 C11982 (760.4616, 3004.18)(761.4651, 1150.04) FindByMolecularFeature C42 H62 O11 3 Avermectin A1a monosaccharide +7.483 Avermectin A1a monosaccharide [ C42 H62 O11, overall=63.60, db=63.60, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +7.483 + 759.4538 7.483 63.6 C11982 (760.4611, 6935.38)(761.4658, 2501.87) FindByMolecularFeature C42 H62 O11 3 Azafenidin +1.0753332 Azafenidin [ C15 H13 Cl2 N3 O2, overall=35.97, db=35.97, CAS ID=68049-83-2, KEGG ID=C10895, METLIN ID=68665 ] 68049-83-2 Azafenidin +1.0753332 + 354.0624 1.0753332 35.97 C10895 (355.0697, 9766.06)(356.0711, 3378.76) FindByMolecularFeature C15 H13 Cl2 N3 O2 3 B-(4-Fluorobenzoyl)propionic acid B-(4-Fluorobenzoyl)propionic acid [ C10 H9 F O3, overall=66.21, db=66.21, CAS ID=366-77-8, METLIN ID=1287 ] 366-77-8 B-(4-Fluorobenzoyl)propionic acid + 218.0361 6.2723336 66.21 (219.0434, 6118.72)(220.0445, 1198.11) FindByMolecularFeature C10 H9 F O3 3 bacteriohopane-32,33, 34-triol-35-carbamate bacteriohopane-32,33, 34-triol-35-carbamate [ C36 H63 N O5, overall=62.05, db=62.05, Lipid ID=LMPR04000014, METLIN ID=53874 ] bacteriohopane-32,33, 34-triol-35-carbamate + 589.4735 1.0316666 62.05 (590.4808, 2783.1)(591.4848, 1275.43)(592.4761, 883.66) FindByMolecularFeature C36 H63 N O5 3 LMPR04000014 BAY-60-7550 +1.4426666 BAY-60-7550 [ C27 H32 N4 O4, overall=74.12, db=74.12, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 +1.4426666 + 476.2415 1.4426666 74.12 (477.2473, 1248.19)(494.2751, 2935.49)(495.2779, 1040.73) FindByMolecularFeature C27 H32 N4 O4 3 b-D-Galactopyranose b-D-Galactopyranose [ C6 H12 O6, overall=64.21, db=64.21, CAS ID=7296-64-2, KEGG ID=C17207, METLIN ID=3754 ] 7296-64-2 b-D-Galactopyranose + 197.0902 2.9133332 64.21 C17207 (198.0977, 8164.09)(199.103, 1354.82)(200.0946, 639.55) FindByMolecularFeature C6 H12 O6 3 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide [ C20 H14 O3, overall=62.79, db=62.79, CAS ID=55097-80-8, KEGG ID=C14853, METLIN ID=70358 ] 55097-80-8 Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide + 324.0746 1.4513334 62.79 C14853 (325.0819, 3354.15)(326.0872, 1075.19) FindByMolecularFeature C20 H14 O3 3 Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate [ C12 H16 O3, overall=63.31, db=63.31, KEGG ID=C04561, METLIN ID=66209 ] Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate + 208.111 1.644 63.31 C04561 (209.1183, 6536.69)(210.1206, 1395.03)(211.1077, 856.87) FindByMolecularFeature C12 H16 O3 3 Benzyloxyphenylisoserine Methylester +1.3226666 Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=65.10, db=65.10, CAS ID=32981-85-4, METLIN ID=73564 ] 32981-85-4 Benzyloxyphenylisoserine Methylester +1.3226666 + 299.1158 1.3226666 65.1 (300.1232, 2636.06)(301.1258, 864.78)(317.1506, 2238.81) FindByMolecularFeature C17 H17 N O4 3 Berbamunine Berbamunine [ C36 H40 N2 O6, overall=61.20, db=61.20, CAS ID=485-18-7, KEGG ID=C05177, METLIN ID=64382 ] 485-18-7 Berbamunine + 618.2688 1.4376665 61.2 C05177 (619.276, 1652.06)(620.2818, 869.23)(621.2906, 570.52) FindByMolecularFeature C36 H40 N2 O6 3 Bestatin +2.7370002 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 +2.7370002 + 308.1742 2.7370002 67.65 C00732 (331.1638, 1093.83)(309.181, 3189.1)(310.1847, 961.36) FindByMolecularFeature C16 H24 N2 O4 3 Bethanechol Bethanechol [ C7 H17 N2 O2, overall=88.00, db=88.00, CAS ID=674-38-4, KEGG ID=C06850, METLIN ID=1323 ] 674-38-4 Bethanechol + 160.1213 6.647667 88 C06850 (183.1117, 3254.73)(184.1085, 672.81)(161.1284, 20671.17)(162.13, 2907.92)(163.1304, 336.03) FindByMolecularFeature C7 H17 N2 O2 3 Bisacodyl diphenol +1.2273333 Bisacodyl diphenol [ C18 H15 N O2, overall=98.59, db=98.59, CAS ID=603-41-8, METLIN ID=1349 ] 603-41-8 Bisacodyl diphenol +1.2273333 + 277.1108 1.2273333 98.59 (278.1181, 71902.38)(279.1211, 14831.0)(280.1244, 2372.21)(295.1461, 2528.55) FindByMolecularFeature C18 H15 N O2 3 Butralin Butralin [ C14 H21 N3 O4, overall=62.43, db=62.43, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin + 295.1552 5.9956665 62.43 C18582 (613.2991, 7533.19)(614.3022, 2872.38)(615.307, 883.03)(296.1632, 5145.88)(297.1714, 1565.74) FindByMolecularFeature C14 H21 N3 O4 3 C10 H13 N8 [ C10 H13 N8, overall=32.70, db=0.00, mfg=65.41 ] C10 H13 N8 + 245.1278 1.791 32.7 (268.1194, 834.48)(246.1346, 3495.31)(247.1334, 776.33) FindByMolecularFeature C10 H13 N8 3 C10 H23 Cl N O4 [ C10 H23 Cl N O4, overall=23.74, db=0.00, mfg=47.49 ] C10 H23 Cl N O4 + 256.132 1.1279999 23.74 (257.1388, 1969.25)(258.1408, 727.32)(274.1652, 1823.25) FindByMolecularFeature C10 H23 Cl N O4 3 C10 H23 Cl N2 [ C10 H23 Cl N2, overall=23.45, db=0.00, mfg=46.91 ] C10 H23 Cl N2 + 206.1534 1.3519999 23.45 (229.1446, 1844.45)(207.1599, 3002.02)(208.1672, 834.85)(209.1542, 1078.66) FindByMolecularFeature C10 H23 Cl N2 3 C11 H2 Cl3 N4 O2 S5 [ C11 H2 Cl3 N4 O2 S5, overall=23.74, db=0.00, mfg=47.47 ] C11 H2 Cl3 N4 O2 S5 + 486.7842 6.2163334 23.74 (487.7917, 1791.34)(974.5733, 1158.82) FindByMolecularFeature C11 H2 Cl3 N4 O2 S5 3 C11 H22 N2 O2 [ C11 H22 N2 O2, overall=42.77, db=0.00, mfg=85.55 ] C11 H22 N2 O2 + 214.1684 1.8536667 42.77 (215.1756, 12418.24)(216.1782, 1877.67) FindByMolecularFeature C11 H22 N2 O2 3 C11 H22 N4 +9.146667 [ C11 H22 N4, overall=42.41, db=0.00, mfg=84.81 ] C11 H22 N4 +9.146667 + 210.1847 9.146667 42.41 (211.1921, 5428.97)(212.1952, 874.39) FindByMolecularFeature C11 H22 N4 3 C11 H22 O S [ C11 H22 O S, overall=30.56, db=0.00, mfg=61.12 ] C11 H22 O S + 202.1393 1.2926667 30.56 (203.1466, 3029.29)(204.1492, 854.62) FindByMolecularFeature C11 H22 O S 3 C12 H16 N6 [ C12 H16 N6, overall=34.61, db=0.00, mfg=69.22 ] C12 H16 N6 + 244.1429 3.7276669 34.61 (267.1316, 1298.62)(245.1503, 4119.53)(246.1553, 950.65) FindByMolecularFeature C12 H16 N6 3 C12 H23 N O S [ C12 H23 N O S, overall=45.25, db=0.00, mfg=90.51 ] C12 H23 N O S + 229.151 8.218333 45.25 (230.1582, 21589.73)(231.1605, 2771.22)(232.1614, 865.56) FindByMolecularFeature C12 H23 N O S 3 C12 H27 N3 O [ C12 H27 N3 O, overall=43.50, db=0.00, mfg=87.00 ] C12 H27 N3 O + 229.2155 8.249333 43.5 (230.2227, 16467.21)(231.2261, 2481.32) FindByMolecularFeature C12 H27 N3 O 3 C13 H30 N3 O3 [ C13 H30 N3 O3, overall=31.88, db=0.00, mfg=63.77 ] C13 H30 N3 O3 + 276.2282 1.1863333 31.88 (277.2358, 3456.61)(278.2392, 1671.68)(279.232, 1518.56)(294.2619, 3975.66)(295.2664, 1122.81) FindByMolecularFeature C13 H30 N3 O3 3 C14 H28 Cl N3 +1.1156666 [ C14 H28 Cl N3, overall=23.79, db=0.00, mfg=47.58 ] C14 H28 Cl N3 +1.1156666 + 273.1963 1.1156666 23.79 (274.2019, 2435.62)(275.2029, 1197.71)(291.2309, 2157.04)(547.4012, 1220.66) FindByMolecularFeature C14 H28 Cl N3 3 C14 H30 O S2 [ C14 H30 O S2, overall=23.81, db=0.00, mfg=47.62 ] C14 H30 O S2 + 278.1742 1.1793333 23.81 (279.1811, 2902.76)(296.2094, 2991.18)(297.2073, 1143.24) FindByMolecularFeature C14 H30 O S2 3 C15 H33 N18 O2 [ C15 H33 N18 O2, overall=40.49, db=0.00, mfg=80.98 ] C15 H33 N18 O2 + 497.3033 7.7496667 40.49 (498.3103, 3625.05)(499.3098, 832.69) FindByMolecularFeature C15 H33 N18 O2 3 C15 H37 N4 O2 [ C15 H37 N4 O2, overall=45.17, db=0.00, mfg=90.34 ] C15 H37 N4 O2 + 305.293 1.12 45.17 (306.3005, 24862.56)(307.3034, 4844.99)(308.3016, 979.49) FindByMolecularFeature C15 H37 N4 O2 3 C15 H6 N5 O16 +7.550667 [ C15 H6 N5 O16, overall=34.51, db=0.00, mfg=69.01 ] C15 H6 N5 O16 +7.550667 + 511.9784 7.550667 34.51 (512.9857, 12591.5)(513.9887, 1977.07) FindByMolecularFeature C15 H6 N5 O16 3 C16 H39 N11 O7 +7.501333 [ C16 H39 N11 O7, overall=35.90, db=0.00, mfg=71.80 ] C16 H39 N11 O7 +7.501333 + 497.3035 7.501333 35.9 (498.3106, 13639.34)(499.3134, 1755.08) FindByMolecularFeature C16 H39 N11 O7 3 C16:4n-4,8,10,14 C16:4n-4,8,10,14 [ C16 H24 O2, overall=72.28, db=72.28, Lipid ID=LMFA01030280, METLIN ID=73954 ] C16:4n-4,8,10,14 + 248.1774 1.3186667 72.28 (249.1847, 6880.11)(250.1858, 1600.6)(497.3471, 1197.03) FindByMolecularFeature C16 H24 O2 3 LMFA01030280 C17 H21 Cl N4 [ C17 H21 Cl N4, overall=35.24, db=0.00, mfg=70.48 ] C17 H21 Cl N4 + 316.1419 1.6933333 35.24 (317.1492, 1585.44)(633.2912, 3144.16)(634.2944, 1672.76)(635.3057, 2585.4)(636.3006, 1045.56) FindByMolecularFeature C17 H21 Cl N4 3 C17 H21 Cl N4 +1.4906667 [ C17 H21 Cl N4, overall=34.84, db=0.00, mfg=69.68 ] C17 H21 Cl N4 +1.4906667 + 316.1423 1.4906667 34.84 (317.1501, 1931.84)(633.2945, 2489.98)(634.2961, 1162.54)(635.3053, 1639.97)(636.3008, 426.91) FindByMolecularFeature C17 H21 Cl N4 3 C17 H31 N15 [ C17 H31 N15, overall=42.19, db=0.00, mfg=84.38 ] C17 H31 N15 + 445.2883 3.5860002 42.19 (446.2956, 4164.65)(447.2987, 1012.6) FindByMolecularFeature C17 H31 N15 3 C17 Sphinganine +4.14 C17 Sphinganine [ C17 H37 N O2, overall=86.27, db=86.27, Lipid ID=LMSP01040003, METLIN ID=41558 ] C17 Sphinganine +4.14 + 287.2823 4.14 86.27 (288.2896, 5297.15)(289.293, 1046.06) FindByMolecularFeature C17 H37 N O2 3 LMSP01040003 C18 H22 N7 [ C18 H22 N7, overall=23.80, db=0.00, mfg=47.59 ] C18 H22 N7 + 336.19 1.1766666 23.8 (337.1973, 2360.27)(338.1973, 1159.76)(354.2274, 1769.67) FindByMolecularFeature C18 H22 N7 3 C18 H26 N [ C18 H26 N, overall=26.30, db=0.00, mfg=52.61 ] C18 H26 N + 256.2095 1.19 26.3 (279.1902, 1291.32)(257.2168, 2318.52)(258.2127, 770.74) FindByMolecularFeature C18 H26 N 3 C18 H39 N11 [ C18 H39 N11, overall=41.38, db=0.00, mfg=82.77 ] C18 H39 N11 + 409.3386 1.2583333 41.38 (410.3459, 3748.47)(411.3497, 961.16) FindByMolecularFeature C18 H39 N11 3 C18 H41 Cl N3 O2 S [ C18 H41 Cl N3 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C18 H41 Cl N3 O2 S + 398.2652 1.3130001 23.81 (421.2551, 2505.34)(819.5178, 651.54)(399.2716, 1978.6)(400.2739, 996.79)(416.2946, 912.72) FindByMolecularFeature C18 H41 Cl N3 O2 S 3 C18 H49 N11 O9 S [ C18 H49 N11 O9 S, overall=34.59, db=0.00, mfg=69.17 ] C18 H49 N11 O9 S + 595.3441 5.962333 34.59 (618.3319, 640.06)(596.3511, 10232.54)(597.3545, 1982.87) FindByMolecularFeature C18 H49 N11 O9 S 3 C18 N O19 S +5.705667 [ C18 N O19 S, overall=27.06, db=0.00, mfg=54.13 ] C18 N O19 S +5.705667 + 565.881 5.705667 27.06 (566.8883, 13612.61)(567.8916, 1517.69) FindByMolecularFeature C18 N O19 S 3 C19 H22 N S [ C19 H22 N S, overall=34.34, db=0.00, mfg=68.67 ] C19 H22 N S + 296.1476 3.0856667 34.34 (319.137, 2797.85)(320.1397, 822.25)(297.1552, 3162.9)(314.1781, 674.36) FindByMolecularFeature C19 H22 N S 3 C19 H33 N5 [ C19 H33 N5, overall=35.67, db=0.00, mfg=71.34 ] C19 H33 N5 + 331.2723 1.234 35.67 (354.2578, 826.51)(332.2796, 4200.86)(333.2828, 1285.22) FindByMolecularFeature C19 H33 N5 3 C19 H37 N5 O [ C19 H37 N5 O, overall=31.51, db=0.00, mfg=63.02 ] C19 H37 N5 O + 351.2994 1.2323333 31.51 (352.3067, 2986.41)(353.3107, 1157.72) FindByMolecularFeature C19 H37 N5 O 3 C19 H48 N16 O8 +7.1653333 [ C19 H48 N16 O8, overall=46.99, db=0.00, mfg=93.97 ] C19 H48 N16 O8 +7.1653333 + 628.3826 7.1653333 46.99 (629.3897, 12140.34)(630.3941, 3096.66)(631.3968, 629.87) FindByMolecularFeature C19 H48 N16 O8 3 C20 H35 N19 O6 [ C20 H35 N19 O6, overall=38.29, db=0.00, mfg=76.58 ] C20 H35 N19 O6 + 637.3015 1.0999999 38.29 (638.3087, 1415.26)(655.3353, 3787.42)(656.3401, 1046.31) FindByMolecularFeature C20 H35 N19 O6 3 C20 H39 N18 O [ C20 H39 N18 O, overall=40.53, db=0.00, mfg=81.07 ] C20 H39 N18 O + 547.3569 3.8423336 40.53 (548.3631, 3017.79)(549.3665, 831.78) FindByMolecularFeature C20 H39 N18 O 3 C20 H41 N8 O [ C20 H41 N8 O, overall=41.45, db=0.00, mfg=82.91 ] C20 H41 N8 O + 409.3409 1.2636666 41.45 (410.3481, 10302.92)(411.3512, 2758.17) FindByMolecularFeature C20 H41 N8 O 3 C20 H42 N13 O S [ C20 H42 N13 O S, overall=23.81, db=0.00, mfg=47.62 ] C20 H42 N13 O S + 512.336 1.4493333 23.81 (535.3248, 1193.21)(513.3437, 2244.98)(514.3591, 1146.03)(515.3593, 929.96)(530.3677, 1187.63) FindByMolecularFeature C20 H42 N13 O S 3 C20 H48 N9 S4 [ C20 H48 N9 S4, overall=23.81, db=0.00, mfg=47.62 ] C20 H48 N9 S4 + 542.2929 4.2426667 23.81 (565.2808, 1152.06)(543.301, 1996.74) FindByMolecularFeature C20 H48 N9 S4 3 C21 H43 N8 O2 [ C21 H43 N8 O2, overall=41.55, db=0.00, mfg=83.10 ] C21 H43 N8 O2 + 439.3508 1.4369999 41.55 (440.358, 5723.11)(441.3609, 1309.49) FindByMolecularFeature C21 H43 N8 O2 3 C21 N O21 S +5.6713333 [ C21 N O21 S, overall=38.34, db=0.00, mfg=76.69 ] C21 N O21 S +5.6713333 + 633.8682 5.6713333 38.34 (634.8754, 13007.73)(635.8792, 1455.11)(636.8801, 672.77) FindByMolecularFeature C21 N O21 S 3 C22 H25 Cl N4 O19 S [ C22 H25 Cl N4 O19 S, overall=36.04, db=0.00, mfg=72.08 ] C22 H25 Cl N4 O19 S + 716.0537 2.331 36.04 (717.0607, 4884.95)(718.0598, 634.88)(719.0583, 1922.54) FindByMolecularFeature C22 H25 Cl N4 O19 S 3 C22 H37 N7 O [ C22 H37 N7 O, overall=35.65, db=0.00, mfg=71.30 ] C22 H37 N7 O + 415.3025 1.134 35.65 (416.3098, 2785.08)(417.3254, 843.38) FindByMolecularFeature C22 H37 N7 O 3 C22 H42 O12 [ C22 H42 O12, overall=49.80, db=0.00, mfg=99.61 ] C22 H42 O12 + 498.2675 3.7580001 49.8 (499.2759, 1231.08)(516.3013, 31763.34)(517.3047, 7935.3)(518.3073, 1945.55) FindByMolecularFeature C22 H42 O12 3 C22 H42 O12 +3.8806667 [ C22 H42 O12, overall=49.43, db=0.00, mfg=98.87 ] C22 H42 O12 +3.8806667 + 498.2676 3.8806667 49.43 (521.2581, 716.27)(499.2742, 2381.98)(500.2769, 846.97)(516.3014, 69454.87)(517.3046, 15931.94)(518.3065, 3956.48) FindByMolecularFeature C22 H42 O12 3 C24 H49 N8 O3 [ C24 H49 N8 O3, overall=38.44, db=0.00, mfg=76.88 ] C24 H49 N8 O3 + 497.392 1.5526667 38.44 (498.3993, 4165.84)(499.4037, 1380.56) FindByMolecularFeature C24 H49 N8 O3 3 C25 H47 N O4 [ C25 H47 N O4, overall=32.91, db=0.00, mfg=65.81 ] C25 H47 N O4 + 425.3502 1.23 32.91 (426.3579, 2983.28)(427.3609, 1258.02) FindByMolecularFeature C25 H47 N O4 3 C25 H48 Cl2 O3 [ C25 H48 Cl2 O3, overall=28.89, db=0.00, mfg=57.79 ] C25 H48 Cl2 O3 + 466.2955 1.3513333 28.89 (489.284, 1060.5)(467.302, 1851.47)(484.3284, 1301.81)(485.3269, 489.27)(486.3397, 818.87) FindByMolecularFeature C25 H48 Cl2 O3 3 C27 H42 N10 O [ C27 H42 N10 O, overall=32.18, db=0.00, mfg=64.35 ] C27 H42 N10 O + 522.3547 1.3429999 32.18 (523.3616, 3060.08)(524.3643, 1518.74)(540.387, 1006.68) FindByMolecularFeature C27 H42 N10 O 3 C27 H44 N10 O2 [ C27 H44 N10 O2, overall=34.67, db=0.00, mfg=69.35 ] C27 H44 N10 O2 + 540.3674 1.367 34.67 (563.3575, 921.57)(541.3747, 1992.47)(542.3703, 677.38)(558.4068, 886.61) FindByMolecularFeature C27 H44 N10 O2 3 C28 H36 N27 O7 [ C28 H36 N27 O7, overall=35.56, db=0.00, mfg=71.11 ] C28 H36 N27 O7 + 862.3285 6.546 35.56 (863.3358, 3049.9)(864.339, 1288.97) FindByMolecularFeature C28 H36 N27 O7 3 C29 H51 N5 O2 [ C29 H51 N5 O2, overall=35.53, db=0.00, mfg=71.07 ] C29 H51 N5 O2 + 501.4032 1.047 35.53 (502.4104, 3850.99)(503.4156, 1522.11) FindByMolecularFeature C29 H51 N5 O2 3 C29 H6 N5 O21 [ C29 H6 N5 O21, overall=34.85, db=0.00, mfg=69.71 ] C29 H6 N5 O21 + 759.9556 7.765667 34.85 (760.9628, 2902.12)(761.9677, 952.05) FindByMolecularFeature C29 H6 N5 O21 3 C29 H8 N6 O10 [ C29 H8 N6 O10, overall=35.70, db=0.00, mfg=71.40 ] C29 H8 N6 O10 + 600.0311 8.140333 35.7 (601.0384, 6966.98)(602.0416, 1788.0) FindByMolecularFeature C29 H8 N6 O10 3 C30 H59 N O3 S2 [ C30 H59 N O3 S2, overall=41.36, db=0.00, mfg=82.71 ] C30 H59 N O3 S2 + 545.3923 1.4486666 41.36 (546.3996, 6545.51)(547.4033, 1798.13)(548.4059, 1108.69) FindByMolecularFeature C30 H59 N O3 S2 3 C31 H36 N14 O2 [ C31 H36 N14 O2, overall=38.06, db=0.00, mfg=76.13 ] C31 H36 N14 O2 + 636.3154 6.4966674 38.06 (637.3217, 2453.55)(638.3248, 940.75) FindByMolecularFeature C31 H36 N14 O2 3 C32 H16 N11 O8 [ C32 H16 N11 O8, overall=34.45, db=0.00, mfg=68.91 ] C32 H16 N11 O8 + 682.1188 2.9123335 34.45 (683.1261, 2777.26)(684.1263, 1153.91) FindByMolecularFeature C32 H16 N11 O8 3 C32 H65 N24 O2 [ C32 H65 N24 O2, overall=33.72, db=0.00, mfg=67.45 ] C32 H65 N24 O2 + 817.5726 1.122 33.72 (818.5799, 2472.29)(819.5818, 1278.56) FindByMolecularFeature C32 H65 N24 O2 3 C32 H67 N O17 +7.7606664 [ C32 H67 N O17, overall=32.72, db=0.00, mfg=65.43 ] C32 H67 N O17 +7.7606664 + 737.4408 7.7606664 32.72 (738.4482, 5857.62)(739.4533, 1417.01) FindByMolecularFeature C32 H67 N O17 3 C33 H17 N11 O3 [ C33 H17 N11 O3, overall=36.35, db=0.00, mfg=72.71 ] C33 H17 N11 O3 + 615.152 1.0266666 36.35 (616.1593, 3325.75)(617.1599, 1294.62) FindByMolecularFeature C33 H17 N11 O3 3 C33 N2 O29 S [ C33 N2 O29 S, overall=29.06, db=0.00, mfg=58.13 ] C33 N2 O29 S + 919.8326 5.6966667 29.06 (920.8399, 2822.76)(921.8409, 716.47) FindByMolecularFeature C33 N2 O29 S 3 C34 H42 N11 O3 [ C34 H42 N11 O3, overall=37.17, db=0.00, mfg=74.34 ] C34 H42 N11 O3 + 652.3467 3.707 37.17 (653.354, 12448.88)(654.3571, 4828.99) FindByMolecularFeature C34 H42 N11 O3 3 C34 H57 N2 O3 [ C34 H57 N2 O3, overall=28.13, db=0.00, mfg=56.25 ] C34 H57 N2 O3 + 541.4321 1.0613333 28.13 (542.4421, 2397.49)(543.4464, 1371.06) FindByMolecularFeature C34 H57 N2 O3 3 C35 H29 N24 O9 [ C35 H29 N24 O9, overall=24.98, db=0.00, mfg=49.96 ] C35 H29 N24 O9 + 929.2556 1.013 24.98 (930.2629, 3689.61)(931.2518, 1594.01) FindByMolecularFeature C35 H29 N24 O9 3 C36 H18 N3 O3 [ C36 H18 N3 O3, overall=34.85, db=0.00, mfg=69.71 ] C36 H18 N3 O3 + 540.1363 1.036 34.85 (541.1436, 3357.11)(542.144, 1312.93)(558.1743, 4369.31)(559.1687, 1246.05) FindByMolecularFeature C36 H18 N3 O3 3 C36 H27 S2 [ C36 H27 S2, overall=38.48, db=0.00, mfg=76.97 ] C36 H27 S2 + 523.1561 1.048 38.48 (524.1634, 2921.66)(525.1636, 1418.12)(526.1639, 892.5) FindByMolecularFeature C36 H27 S2 3 C37 H31 N15 S3 [ C37 H31 N15 S3, overall=26.17, db=0.00, mfg=52.33 ] C37 H31 N15 S3 + 781.206 1.0330001 26.17 (782.2133, 3471.62)(783.1993, 1752.94)(784.2057, 741.27) FindByMolecularFeature C37 H31 N15 S3 3 C37 H33 N7 S3 [ C37 H33 N7 S3, overall=37.33, db=0.00, mfg=74.65 ] C37 H33 N7 S3 + 671.1967 1.0313333 37.33 (672.204, 2952.45)(673.2046, 1903.27)(674.2034, 1173.57) FindByMolecularFeature C37 H33 N7 S3 3 C37 H41 N3 O2 +5.011 [ C37 H41 N3 O2, overall=36.97, db=0.00, mfg=73.93 ] C37 H41 N3 O2 +5.011 + 559.3193 5.011 36.97 (560.3269, 2130.05)(561.3313, 825.35) FindByMolecularFeature C37 H41 N3 O2 3 C38 H45 O2 [ C38 H45 O2, overall=35.84, db=0.00, mfg=71.68 ] C38 H45 O2 + 533.341 4.2006664 35.84 (534.3482, 2733.44)(535.3536, 1014.62) FindByMolecularFeature C38 H45 O2 3 C38 H75 N O4 [ C38 H75 N O4, overall=48.90, db=0.00, mfg=97.79 ] C38 H75 N O4 + 609.5695 3.6876667 48.9 (610.5768, 13462.33)(611.5803, 5305.92)(612.5829, 1493.18) FindByMolecularFeature C38 H75 N O4 3 C38 H75 N4 O3 [ C38 H75 N4 O3, overall=35.33, db=0.00, mfg=70.66 ] C38 H75 N4 O3 + 635.5845 3.6676667 35.33 (636.5918, 10320.71)(637.5955, 4626.59) FindByMolecularFeature C38 H75 N4 O3 3 C39 H14 N3 O28 [ C39 H14 N3 O28, overall=31.31, db=0.00, mfg=62.62 ] C39 H14 N3 O28 + 971.976 1.0373334 31.31 (972.9833, 12284.37)(973.987, 3544.71) FindByMolecularFeature C39 H14 N3 O28 3 C39 H47 N O7 [ C39 H47 N O7, overall=47.23, db=0.00, mfg=94.45 ] C39 H47 N O7 + 641.3352 1.0553333 47.23 (642.3422, 8951.51)(643.3465, 3963.95)(644.352, 1200.06) FindByMolecularFeature C39 H47 N O7 3 C39 H63 Cl S4 [ C39 H63 Cl S4, overall=18.68, db=0.00, mfg=37.35 ] C39 H63 Cl S4 + 694.353 1.0386667 18.68 (695.3603, 1834.87)(696.3545, 1029.19)(697.3424, 1117.56) FindByMolecularFeature C39 H63 Cl S4 3 C40 H54 N O3 S [ C40 H54 N O3 S, overall=47.04, db=0.00, mfg=94.08 ] C40 H54 N O3 S + 628.3831 1.4316667 47.04 (629.39, 6321.33)(630.3941, 2835.79)(631.396, 982.82) FindByMolecularFeature C40 H54 N O3 S 3 C40 H55 [ C40 H55, overall=48.71, db=0.00, mfg=97.41 ] C40 H55 + 535.4298 1.0136666 48.71 (536.4371, 12720.47)(537.4406, 5122.31)(538.4439, 1324.91) FindByMolecularFeature C40 H55 3 C43 H80 N9 [ C43 H80 N9, overall=33.62, db=0.00, mfg=67.25 ] C43 H80 N9 + 722.6531 1.1393334 33.62 (723.6604, 5116.36)(724.665, 2564.54) FindByMolecularFeature C43 H80 N9 3 C43 H83 N2 O4 S [ C43 H83 N2 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C43 H83 N2 O4 S + 723.6054 1.1083333 23.81 (746.5966, 5444.98)(724.6121, 1122.02) FindByMolecularFeature C43 H83 N2 O4 S 3 C45 H38 N2 O2 [ C45 H38 N2 O2, overall=31.38, db=0.00, mfg=62.77 ] C45 H38 N2 O2 + 638.2949 1.659 31.38 (639.3022, 2569.87)(640.3044, 1436.73) FindByMolecularFeature C45 H38 N2 O2 3 C45 H57 O6 [ C45 H57 O6, overall=47.99, db=0.00, mfg=95.97 ] C45 H57 O6 + 693.4148 7.5393333 47.99 (694.422, 5603.39)(695.4259, 2488.13)(696.4298, 773.96) FindByMolecularFeature C45 H57 O6 3 C53 H113 N4 O3 S3 [ C53 H113 N4 O3 S3, overall=32.37, db=0.00, mfg=64.75 ] C53 H113 N4 O3 S3 + 949.7931 1.0699999 32.37 (950.8012, 1235.62)(951.8054, 824.15)(952.8157, 720.53) FindByMolecularFeature C53 H113 N4 O3 S3 3 C6 H11 N [ C6 H11 N, overall=31.05, db=0.00, mfg=62.09 ] C6 H11 N + 97.0889 5.5866666 31.05 (98.0962, 6623.97)(99.0942, 899.03)(115.1229, 679.5) FindByMolecularFeature C6 H11 N 3 C7 H5 O S2 [ C7 H5 O S2, overall=43.79, db=0.00, mfg=87.58 ] C7 H5 O S2 + 168.9786 5.4086666 43.79 (169.9859, 14857.37)(170.9888, 625.29)(171.9817, 707.02) FindByMolecularFeature C7 H5 O S2 3 C8 H20 N11 [ C8 H20 N11, overall=23.79, db=0.00, mfg=47.57 ] C8 H20 N11 + 270.1894 1.1266667 23.79 (293.1763, 1123.45)(271.1977, 2120.27)(288.2165, 1548.99) FindByMolecularFeature C8 H20 N11 3 C9 H14 N4 O2 [ C9 H14 N4 O2, overall=23.28, db=0.00, mfg=46.56 ] C9 H14 N4 O2 + 210.111 2.5609999 23.28 (233.1004, 3012.39)(211.1181, 3561.65) FindByMolecularFeature C9 H14 N4 O2 3 C9 H21 N [ C9 H21 N, overall=36.81, db=0.00, mfg=73.62 ] C9 H21 N + 143.1672 4.254667 36.81 (144.1742, 4420.28)(145.1773, 790.51) FindByMolecularFeature C9 H21 N 3 C9 H21 N O7 +2.2936668 [ C9 H21 N O7, overall=48.69, db=0.00, mfg=97.37 ] C9 H21 N O7 +2.2936668 + 255.1322 2.2936668 48.69 (256.1395, 24525.86)(257.1428, 2398.98)(258.1458, 908.81) FindByMolecularFeature C9 H21 N O7 3 Carboxynorspermidine Carboxynorspermidine [ C7 H17 N3 O2, overall=75.86, db=75.86, CAS ID=, KEGG ID=C18174, METLIN ID=63486 ] Carboxynorspermidine + 175.1322 5.734667 75.86 C18174 (176.1394, 13574.33)(177.1412, 2271.41)(178.1345, 547.24) FindByMolecularFeature C7 H17 N3 O2 3 Cardiogenol C +1.1026667 Cardiogenol C [ C13 H16 N4 O2, overall=39.92, db=39.92, CAS ID=671225-39-1, METLIN ID=64802 ] 671225-39-1 Cardiogenol C +1.1026667 + 260.1269 1.1026667 39.92 (261.1355, 1860.2)(278.1597, 4008.21) FindByMolecularFeature C13 H16 N4 O2 3 Cer(t18:0/16:0) Cer(t18:0/16:0) [ C34 H69 N O4, overall=72.34, db=72.34, Lipid ID=LMSP02030001, METLIN ID=53971 ] Cer(t18:0/16:0) + 555.5225 1.1926666 72.34 (556.5298, 3300.52)(557.5313, 1274.09) FindByMolecularFeature C34 H69 N O4 3 LMSP02030001 cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside [ C33 H54 O6, overall=71.67, db=71.67, Lipid ID=LMST01010348, METLIN ID=83949 ] cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside + 546.3927 2.0876667 71.67 (547.4, 2307.09)(548.4023, 936.8) FindByMolecularFeature C33 H54 O6 3 LMST01010348 cholesteryl beta-D-glucoside cholesteryl beta-D-glucoside [ C33 H56 O6, overall=74.35, db=74.35, Lipid ID=LMST01010173, KEGG ID=C03855, METLIN ID=57618 ] cholesteryl beta-D-glucoside + 548.4077 4.0550003 74.35 C03855 (549.415, 3356.92)(550.4192, 982.79) FindByMolecularFeature C33 H56 O6 3 LMST01010173 ciclopirox +6.3636665 ciclopirox [ C12 H17 N O2, overall=72.63, db=72.63, CAS ID=29342-05-0, METLIN ID=3961 ] 29342-05-0 ciclopirox +6.3636665 + 229.1068 6.3636665 72.63 (230.1142, 5519.62)(231.1221, 993.14) FindByMolecularFeature C12 H17 N O2 3 cis-1,2-Diphenylcyclobutane cis-1,2-Diphenylcyclobutane [ C16 H16, overall=78.15, db=78.15, CAS ID=7694-30-6, KEGG ID=C14467, METLIN ID=70084 ] 7694-30-6 cis-1,2-Diphenylcyclobutane + 230.1059 5.381334 78.15 C14467 (231.1132, 5065.97)(232.1178, 1027.63) FindByMolecularFeature C16 H16 3 cis-5-Tetradecenoylcarnitine cis-5-Tetradecenoylcarnitine [ C21 H40 N O4, overall=46.55, db=46.55, CAS ID=835598-21-5, METLIN ID=6437, HMP ID=HMDB02014 ] 835598-21-5 cis-5-Tetradecenoylcarnitine + 352.2616 1.1116667 46.55 (353.2686, 1709.52)(370.2958, 2590.28) FindByMolecularFeature C21 H40 N O4 3 HMDB02014 cis-Zeatin +2.6260002 cis-Zeatin [ C10 H13 N5 O, overall=81.56, db=81.56, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +2.6260002 + 219.1112 2.6260002 81.56 C15545 (220.1183, 6654.22)(221.1215, 1011.14) FindByMolecularFeature C10 H13 N5 O 3 Confertifolin Confertifolin [ C15 H22 O2, overall=84.51, db=84.51, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ] 1811-23-0 Confertifolin + 234.1626 1.5743333 84.51 C09376 (235.1698, 12584.4)(236.1723, 2221.55) FindByMolecularFeature C15 H22 O2 3 Conhydrine +9.161666 Conhydrine [ C8 H17 N O, overall=87.74, db=87.74, CAS ID=495-20-5, KEGG ID=C19983, METLIN ID=73470 ] 495-20-5 Conhydrine +9.161666 + 160.1576 9.161666 87.74 C19983 (161.1649, 56672.52)(162.168, 5756.93) FindByMolecularFeature C8 H17 N O 3 Cordycepin Cordycepin [ C10 H13 N5 O3, overall=67.06, db=67.06, CAS ID=73-03-0, KEGG ID=C08431, METLIN ID=66970 ] 73-03-0 Cordycepin + 251.1027 3.2443333 67.06 C08431 (252.1094, 6697.45)(253.1145, 1155.71)(254.1065, 678.48) FindByMolecularFeature C10 H13 N5 O3 3 Crinasiadine Crinasiadine [ C14 H9 N O3, overall=50.20, db=50.20, CAS ID=40141-86-4, KEGG ID=C10583, METLIN ID=68404 ] 40141-86-4 Crinasiadine + 256.0836 2.7806666 50.2 C10583 (257.0909, 3216.94)(258.0984, 1495.68) FindByMolecularFeature C14 H9 N O3 3 Cys Asn Arg Cys Asn Arg [ C13 H25 N7 O5 S, overall=72.12, db=72.12, METLIN ID=23540 ] Cys Asn Arg + 391.166 4.0916667 72.12 (392.1732, 13420.15)(393.1781, 3075.41)(394.1739, 1167.68) FindByMolecularFeature C13 H25 N7 O5 S 3 Dehydrojuvabione +1.2893333 Dehydrojuvabione [ C16 H24 O3, overall=32.61, db=32.61, CAS ID=16060-78-9, KEGG ID=C09657, METLIN ID=67865 ] 16060-78-9 Dehydrojuvabione +1.2893333 + 264.1747 1.2893333 32.61 C09657 (265.1819, 3122.06)(266.1897, 1137.9)(267.1686, 1689.55)(529.3509, 1164.3) FindByMolecularFeature C16 H24 O3 3 Desmethyldihydrocapsaicin Desmethyldihydrocapsaicin [ C17 H27 N O3, overall=67.51, db=67.51, CAS ID=2444-46-4, METLIN ID=44179 ] 2444-46-4 Desmethyldihydrocapsaicin + 310.226 1.7516667 67.51 (311.2327, 4558.93)(312.2413, 581.24) FindByMolecularFeature C17 H27 N O3 3 Desoxypeganine Desoxypeganine [ C11 H12 N2, overall=62.68, db=62.68, CAS ID=495-59-0, KEGG ID=C10656, METLIN ID=44431 ] 495-59-0 Desoxypeganine + 194.0808 1.4116665 62.68 C10656 (195.088, 8721.91)(196.0944, 1844.03) FindByMolecularFeature C11 H12 N2 3 DG(14:0/24:1(15Z)/0:0) DG(14:0/24:1(15Z)/0:0) [ C41 H78 O5, overall=63.80, db=63.80, METLIN ID=58671, HMP ID=HMDB07036 ] DG(14:0/24:1(15Z)/0:0) + 667.6114 3.7316666 63.8 (668.6187, 5669.45)(669.6211, 3123.34) FindByMolecularFeature C41 H78 O5 3 HMDB07036 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=60.93, db=60.93, Lipid ID=LMGL02010173, CAS ID=, METLIN ID=4515 ] DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] + 673.5637 1.0830001 60.93 (674.5709, 2331.91)(675.5725, 1507.05)(676.5852, 1592.62) FindByMolecularFeature C42 H72 O5 3 LMGL02010173 DG(17:1(9Z)/19:0/0:0)[iso2] DG(17:1(9Z)/19:0/0:0)[iso2] [ C39 H74 O5, overall=96.09, db=96.09, Lipid ID=LMGL02010052, CAS ID=, METLIN ID=4358 ] DG(17:1(9Z)/19:0/0:0)[iso2] + 639.5807 3.7396667 96.09 (640.5876, 4431.94)(641.591, 2121.72)(642.5925, 584.03) FindByMolecularFeature C39 H74 O5 3 LMGL02010052 DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) [ C36 H62 O5, overall=44.43, db=44.43, METLIN ID=58868, HMP ID=HMDB07329 ] DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0) + 574.4603 1.095 44.43 (575.4677, 1339.93)(576.4686, 670.74)(577.4821, 1262.88)(592.4891, 1086.75) FindByMolecularFeature C36 H62 O5 3 HMDB07329 Dicyclohexylamine Dicyclohexylamine [ C12 H23 N, overall=79.85, db=79.85, CAS ID=101-83-7, KEGG ID=C14686, METLIN ID=70260 ] 101-83-7 Dicyclohexylamine + 181.183 4.253 79.85 C14686 (182.1902, 4680.18)(183.1932, 899.38) FindByMolecularFeature C12 H23 N 3 Di-demethylcitalopram Di-demethylcitalopram [ C18 H17 F N2 O, overall=76.05, db=76.05, CAS ID=62498-69-5, KEGG ID=C16609, METLIN ID=1783 ] 62498-69-5 Di-demethylcitalopram + 296.1325 4.3286667 76.05 C16609 (297.1396, 4306.73)(298.1441, 1154.6) FindByMolecularFeature C18 H17 F N2 O 3 Diethylene glycol +1.1946666 Diethylene glycol [ C4 H10 O3, overall=64.04, db=64.04, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +1.1946666 + 106.0636 1.1946666 64.04 C14689 (107.0714, 24916.13)(108.0812, 1517.43) FindByMolecularFeature C4 H10 O3 3 Difenoxuron Difenoxuron [ C16 H18 N2 O3, overall=56.62, db=56.62, CAS ID=14214-32-5, KEGG ID=C19076, METLIN ID=72824 ] 14214-32-5 Difenoxuron + 286.1319 1.212 56.62 C19076 (287.1392, 8170.49)(288.1493, 2146.42)(304.1647, 878.5) FindByMolecularFeature C16 H18 N2 O3 3 Dihydroxycarteolol M2 +6.346333 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=73.81, db=73.81, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +6.346333 + 324.1683 6.346333 73.81 (325.1756, 7980.18)(326.1798, 2075.7) FindByMolecularFeature C16 H24 N2 O5 3 Diisopropyl sulfate Diisopropyl sulfate [ C6 H14 O4 S, overall=40.83, db=40.83, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ] 10/6/2973 Diisopropyl sulfate + 199.0855 3.4283333 40.83 C19230 (200.0922, 3374.95)(201.101, 1120.05) FindByMolecularFeature C6 H14 O4 S 3 Dimethylaminoethyl reserpilinate +6.198667 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=75.67, db=75.67, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate +6.198667 + 469.257 6.198667 75.67 C13441 (470.2643, 5073.89)(471.268, 1749.45) FindByMolecularFeature C26 H35 N3 O5 3 Dinocton 6 Dinocton 6 [ C16 H22 N2 O7, overall=71.12, db=71.12, CAS ID=32534-96-6, KEGG ID=C18922, METLIN ID=72683 ] 32534-96-6 Dinocton 6 + 354.1429 1.643 71.12 C18922 (377.1306, 823.15)(355.1501, 4283.78)(356.1573, 944.32) FindByMolecularFeature C16 H22 N2 O7 3 Di-n-propylphthalate Di-n-propylphthalate [ C14 H18 O4, overall=53.61, db=53.61, CAS ID=131-16-8, KEGG ID=C14469, METLIN ID=70086 ] 131-16-8 Di-n-propylphthalate + 250.1229 1.7136668 53.61 C14469 (273.1119, 7370.3)(274.1174, 1288.47)(251.1306, 9410.53)(252.1326, 1659.73)(268.1568, 17602.65)(269.1635, 2667.64) FindByMolecularFeature C14 H18 O4 3 Dioxacarb Dioxacarb [ C11 H13 N O4, overall=57.00, db=57.00, CAS ID=6988-21-2, KEGG ID=C18953, METLIN ID=72713 ] 6988-21-2 Dioxacarb + 223.0848 2.1093333 57 C18953 (246.0755, 694.48)(224.092, 4516.12)(225.0984, 1057.91) FindByMolecularFeature C11 H13 N O4 3 dodecanamide +3.885 dodecanamide [ C12 H25 N O, overall=83.08, db=83.08, Lipid ID=LMFA08010001, METLIN ID=75449 ] dodecanamide +3.885 + 199.1938 3.885 83.08 (200.2011, 4917.15)(201.204, 863.34) FindByMolecularFeature C12 H25 N O 3 LMFA08010001 Dolichotheline Dolichotheline [ C10 H17 N3 O, overall=97.14, db=97.14, CAS ID=23100-08-5, KEGG ID=C16696, METLIN ID=71289 ] 23100-08-5 Dolichotheline + 195.1372 4.631333 97.14 C16696 (196.1445, 38735.51)(197.1477, 4503.98)(198.1495, 1328.74) FindByMolecularFeature C10 H17 N3 O 3 E-64c E-64c [ C15 H26 N2 O5, overall=56.93, db=56.93, CAS ID=76684-89-4, METLIN ID=44982 ] 76684-89-4 E-64c + 314.1835 6.522667 56.93 (315.1916, 2920.72)(316.1932, 1218.1) FindByMolecularFeature C15 H26 N2 O5 3 Elastin +6.5476665 Elastin [ C27 H48 N6 O6, overall=70.73, db=70.73, CAS ID=9007-58-3, KEGG ID=C00373, METLIN ID=65514 ] 9007-58-3 Elastin +6.5476665 + 574.3433 6.5476665 70.73 C00373 (575.3506, 4292.07)(576.3536, 1405.51) FindByMolecularFeature C27 H48 N6 O6 3 Enalaprilat Enalaprilat [ C18 H24 N2 O5, overall=59.29, db=59.29, CAS ID=76420-72-9, KEGG ID=C11720, METLIN ID=2533 ] 76420-72-9 Enalaprilat + 348.1692 6.158333 59.29 C11720 (349.1765, 2588.02)(350.1779, 983.58) FindByMolecularFeature C18 H24 N2 O5 3 Enicoflavine Enicoflavine [ C10 H13 N O4, overall=85.22, db=85.22, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine + 211.0851 6.9646664 85.22 C09946 (212.0924, 5191.93)(213.0956, 570.06)(229.1189, 1295.25) FindByMolecularFeature C10 H13 N O4 3 ent-PGD2 ent-PGD2 [ C20 H32 O5, overall=34.36, db=34.36, Lipid ID=LMFA03110107, METLIN ID=75151 ] ent-PGD2 + 352.225 1.328 34.36 (375.2152, 587.03)(353.2307, 3140.14)(354.2302, 1392.15)(370.2552, 1077.11) FindByMolecularFeature C20 H32 O5 3 LMFA03110107 epothilone D epothilone D [ C27 H41 N O5 S, overall=62.89, db=62.89, Lipid ID=LMPK04000001, CAS ID=, KEGG ID=C12039, METLIN ID=4987 ] epothilone D + 513.253 1.111 62.89 C12039 (514.2603, 2289.79)(515.2622, 916.0) FindByMolecularFeature C27 H41 N O5 S 3 LMPK04000001 Erythrohydrobupropion Erythrohydrobupropion [ C13 H20 Cl N O, overall=96.84, db=96.84, METLIN ID=62874, HMP ID=HMDB12227 ] Erythrohydrobupropion + 241.1238 3.896 96.84 (242.131, 25246.94)(243.1345, 4575.69)(244.1284, 8321.82)(245.1311, 1022.7) FindByMolecularFeature C13 H20 Cl N O 3 HMDB12227 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.1263334 Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate [ C24 H30 O6, overall=83.40, db=83.40, KEGG ID=C15440, METLIN ID=70909 ] Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.1263334 + 431.2336 1.1263334 83.4 C15440 (432.2409, 72253.93)(433.2441, 19646.14)(434.2469, 3363.95) FindByMolecularFeature C24 H30 O6 3 Ethambutol Ethambutol [ C10 H24 N2 O2, overall=87.37, db=87.37, CAS ID=74-55-5, KEGG ID=C06984, METLIN ID=2587 ] 74-55-5 Ethambutol + 204.1839 8.765 87.37 C06984 (205.191, 13005.65)(206.1943, 1619.57) FindByMolecularFeature C10 H24 N2 O2 3 Ethosuximide Ethosuximide [ C7 H11 N O2, overall=41.28, db=41.28, CAS ID=77-67-8, KEGG ID=C07505, METLIN ID=2595 ] 77-67-8 Ethosuximide + 141.079 1.909 41.28 C07505 (142.0863, 7676.14)(143.0828, 2032.86) FindByMolecularFeature C7 H11 N O2 3 Ethyl 3-(N-butylacetamido)propionate +1.1513333 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=48.81, db=48.81, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate +1.1513333 + 215.1531 1.1513333 48.81 C18830 (216.1605, 4246.26)(217.165, 1559.67) FindByMolecularFeature C11 H21 N O3 3 Formyldienolone Formyldienolone [ C21 H28 O4, overall=50.40, db=50.40, Lipid ID=LMST02020026, METLIN ID=41845 ] Formyldienolone + 344.1969 1.124 50.4 (345.2051, 2533.0)(346.2134, 1164.67) FindByMolecularFeature C21 H28 O4 3 LMST02020026 Funtumine Funtumine [ C21 H35 N O, overall=73.25, db=73.25, CAS ID=474-45-3, KEGG ID=C10806, METLIN ID=68594 ] 474-45-3 Funtumine + 339.2522 3.9486666 73.25 C10806 (340.2595, 3604.83)(341.2617, 911.18) FindByMolecularFeature C21 H35 N O 3 Furathiocarb Furathiocarb [ C18 H26 N2 O5 S, overall=67.20, db=67.20, CAS ID=65907-30-4, KEGG ID=C18650, METLIN ID=72436 ] 65907-30-4 Furathiocarb + 382.1567 1.692 67.2 C18650 (405.1497, 1216.46)(383.1639, 3718.01)(384.1684, 967.13) FindByMolecularFeature C18 H26 N2 O5 S 3 Gabaculine +6.105 Gabaculine [ C7 H9 N O2, overall=50.14, db=50.14, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +6.105 + 156.09 6.105 50.14 C12110 (157.0973, 6049.04)(158.0936, 1260.84) FindByMolecularFeature C7 H9 N O2 3 Gabaculine +6.4 Gabaculine [ C7 H9 N O2, overall=60.98, db=60.98, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +6.4 + 161.0431 6.4 60.98 C12110 (162.0501, 7307.5)(163.0535, 732.52) FindByMolecularFeature C7 H9 N O2 3 Gemfibrozil, metabolite II Gemfibrozil, metabolite II [ C15 H22 O3, overall=82.03, db=82.03, CAS ID=, METLIN ID=3025 ] Gemfibrozil, metabolite II + 272.1373 7.557667 82.03 (273.1451, 4708.4)(274.149, 854.16) FindByMolecularFeature C15 H22 O3 3 Gentamicin C1a +2.6593335 Gentamicin C1a [ C19 H39 N5 O7, overall=78.99, db=78.99, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a +2.6593335 + 471.268 2.6593335 78.99 C00908 (472.2752, 3189.22)(473.2777, 820.52) FindByMolecularFeature C19 H39 N5 O7 3 Gly Leu Leu Gly Leu Leu [ C14 H27 N3 O4, overall=47.06, db=47.06, METLIN ID=17793 ] Gly Leu Leu + 323.1839 6.7463326 47.06 (324.1918, 2050.17)(325.1856, 1175.9) FindByMolecularFeature C14 H27 N3 O4 3 Glycyl-L-leucine +7.643 Glycyl-L-leucine [ C8 H16 N2 O3, overall=97.32, db=97.32, CAS ID=869-19-2, KEGG ID=C02155, METLIN ID=5727, HMP ID=HMDB00759 ] 869-19-2 Glycyl-L-leucine +7.643 + 188.1163 7.643 97.32 C02155 (189.1235, 39087.62)(190.1264, 3758.08)(191.1352, 847.72) FindByMolecularFeature C8 H16 N2 O3 3 HMDB00759 Gossypetin 8-glucuronide +2.8433332 Gossypetin 8-glucuronide [ C21 H18 O14, overall=67.39, db=67.39, Lipid ID=LMPK12113199, METLIN ID=51611 ] Gossypetin 8-glucuronide +2.8433332 + 494.0687 2.8433332 67.39 (495.0768, 4041.55)(496.0784, 1277.8) FindByMolecularFeature C21 H18 O14 3 LMPK12113199 Gramine Gramine [ C11 H14 N2, overall=61.21, db=61.21, CAS ID=87-52-5, KEGG ID=C08304, METLIN ID=66897 ] 87-52-5 Gramine + 196.0984 5.7606664 61.21 C08304 (197.1057, 5662.83)(198.11, 1106.06)(199.107, 1028.66) FindByMolecularFeature C11 H14 N2 3 HC Blue No.1 HC Blue No.1 [ C11 H17 N3 O4, overall=86.52, db=86.52, CAS ID=2784-94-3, KEGG ID=C19247, METLIN ID=72968 ] 2784-94-3 HC Blue No.1 + 255.1223 6.395 86.52 C19247 (256.1293, 10979.66)(257.1317, 1518.0) FindByMolecularFeature C11 H17 N3 O4 3 His Lys His Lys [ C12 H21 N5 O3, overall=75.81, db=75.81, METLIN ID=23848 ] His Lys + 283.1634 1.449 75.81 (284.1707, 4922.68)(285.1734, 1025.17) FindByMolecularFeature C12 H21 N5 O3 3 His Lys +2.39 His Lys [ C12 H21 N5 O3, overall=82.33, db=82.33, METLIN ID=23848 ] His Lys +2.39 + 283.1635 2.39 82.33 (284.1707, 9757.25)(285.1746, 1452.95) FindByMolecularFeature C12 H21 N5 O3 3 Hodgkinsine Hodgkinsine [ C33 H38 N6, overall=62.96, db=62.96, CAS ID=18210-71-4, KEGG ID=C09211, METLIN ID=67520 ] 18210-71-4 Hodgkinsine + 518.3174 6.6240005 62.96 C09211 (519.3246, 11103.4)(520.3287, 2823.16) FindByMolecularFeature C33 H38 N6 3 Homoanserine Homoanserine [ C11 H18 N4 O3, overall=47.61, db=47.61, CAS ID=20314-38-9, METLIN ID=58302, HMP ID=HMDB05767 ] 20314-38-9 Homoanserine + 254.1382 4.080667 47.61 (277.1281, 1797.31)(255.1452, 3664.39) FindByMolecularFeature C11 H18 N4 O3 3 HMDB05767 Hydroxyphenoxyethylaminohydroxypropanol +7.949333 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=97.10, db=97.10, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +7.949333 + 244.1426 7.949333 97.1 (245.1499, 24864.35)(246.1533, 3835.07)(247.1568, 670.82) FindByMolecularFeature C11 H17 N O4 3 Hygromycin B Hygromycin B [ C20 H37 N3 O13, overall=56.25, db=56.25, CAS ID=31282-04-9, KEGG ID=C01925, METLIN ID=65678 ] 31282-04-9 Hygromycin B + 549.2161 1.6916666 56.25 C01925 (550.2234, 1975.61)(551.2255, 1099.26) FindByMolecularFeature C20 H37 N3 O13 3 Ile Phe Ile Phe [ C15 H22 N2 O3, overall=84.90, db=84.90, METLIN ID=24033 ] Ile Phe + 278.1632 8.042666 84.9 (279.1701, 6264.78)(280.1734, 1223.24) FindByMolecularFeature C15 H22 N2 O3 3 Ile Val Asp Ile Val Asp [ C15 H27 N3 O6, overall=54.21, db=54.21, METLIN ID=21663 ] Ile Val Asp + 345.1901 7.8036666 54.21 (346.1974, 2769.36)(347.1973, 965.11) FindByMolecularFeature C15 H27 N3 O6 3 iso-Debromo-laurinterol iso-Debromo-laurinterol [ C15 H20 O, overall=69.73, db=69.73, METLIN ID=53401 ] iso-Debromo-laurinterol + 238.1339 6.9466667 69.73 (239.1406, 7256.59)(240.1422, 1791.84) FindByMolecularFeature C15 H20 O 3 Isofebrifugine Isofebrifugine [ C16 H19 N3 O3, overall=71.80, db=71.80, CAS ID=32434-44-9, KEGG ID=C10698, METLIN ID=68505 ] 32434-44-9 Isofebrifugine + 301.1421 8.572 71.8 C10698 (302.1494, 8631.09)(303.1531, 883.81)(603.2949, 1398.48) FindByMolecularFeature C16 H19 N3 O3 3 Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside [ C34 H42 O22, overall=43.38, db=43.38, Lipid ID=LMPK12112330, METLIN ID=50746 ] Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside + 819.2461 1.0236665 43.38 (820.2534, 2763.43)(821.2504, 1598.77)(822.2409, 1342.0) FindByMolecularFeature C34 H42 O22 3 LMPK12112330 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.270333 L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=83.66, db=83.66, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.270333 + 225.1006 6.270333 83.66 (226.1078, 16574.2)(227.1115, 2504.38)(243.1313, 593.82) FindByMolecularFeature C11 H15 N O4 3 Lanceotoxin A +1.8446666 Lanceotoxin A [ C32 H44 O12, overall=58.76, db=58.76, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A +1.8446666 + 620.2843 1.8446666 58.76 C08872 (621.2912, 1298.16)(622.2952, 731.63)(623.3018, 1083.63) FindByMolecularFeature C32 H44 O12 3 Laudanosine Laudanosine [ C21 H27 N O4, overall=82.50, db=82.50, CAS ID=2688-77-9, KEGG ID=C09558, METLIN ID=1154 ] 2688-77-9 Laudanosine + 357.1944 1.0753334 82.5 C09558 (358.2017, 12765.09)(359.2044, 3238.6) FindByMolecularFeature C21 H27 N O4 3 Leu Ala +7.388334 Leu Ala [ C9 H18 N2 O3, overall=73.96, db=73.96, CAS ID=, METLIN ID=44685 ] Leu Ala +7.388334 + 202.1319 7.388334 73.96 (203.1392, 10157.49)(204.1434, 1761.46) FindByMolecularFeature C9 H18 N2 O3 3 Levobunolol Levobunolol [ C17 H25 N O3, overall=82.19, db=82.19, CAS ID=47141-42-4, KEGG ID=C07914, METLIN ID=934 ] 47141-42-4 Levobunolol + 313.1644 1.841 82.19 C07914 (314.1716, 5521.26)(315.1758, 1030.32) FindByMolecularFeature C17 H25 N O3 3 L-Homotyrosine L-Homotyrosine [ C10 H13 N O3, overall=74.75, db=74.75, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine + 195.0902 1.397 74.75 C18622 (196.0973, 6692.01)(197.1002, 1242.77) FindByMolecularFeature C10 H13 N O3 3 L-Homotyrosine +6.7163334 L-Homotyrosine [ C10 H13 N O3, overall=52.21, db=52.21, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +6.7163334 + 195.0902 6.7163334 52.21 C18622 (196.0972, 3426.12)(197.0955, 887.26)(213.1246, 2620.88) FindByMolecularFeature C10 H13 N O3 3 lithocholic acid sulfate +6.2339997 lithocholic acid sulfate [ C24 H40 O6 S, overall=61.76, db=61.76, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +6.2339997 + 473.2832 6.2339997 61.76 (474.2905, 8571.11)(475.2935, 1846.8) FindByMolecularFeature C24 H40 O6 S 3 HMDB00907 LMST05020015 Lophophorine Lophophorine [ C13 H17 N O3, overall=64.68, db=64.68, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine + 235.1214 1.4506668 64.68 C09573 (236.1287, 5947.93)(237.132, 1638.73) FindByMolecularFeature C13 H17 N O3 3 Lycorine Lycorine [ C16 H17 N O4, overall=75.29, db=75.29, CAS ID=476-28-8, METLIN ID=43822 ] 476-28-8 Lycorine + 287.1159 6.852667 75.29 (288.1232, 5774.66)(289.1268, 1468.03) FindByMolecularFeature C16 H17 N O4 3 Madecassic Acid Madecassic Acid [ C30 H48 O6, overall=56.93, db=56.93, CAS ID=18449-41-7, METLIN ID=43874 ] 18449-41-7 Madecassic Acid + 504.3453 1.2613333 56.93 (505.3511, 2310.56)(506.3569, 1275.1)(522.3806, 842.9) FindByMolecularFeature C30 H48 O6 3 Makisterone A Makisterone A [ C28 H46 O7, overall=61.04, db=61.04, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A + 494.325 1.3223333 61.04 C16874 (517.3158, 1042.05)(495.332, 3985.79)(496.3351, 2072.7) FindByMolecularFeature C28 H46 O7 3 m-Aminophenol +4.968 m-Aminophenol [ C6 H7 N O, overall=55.40, db=55.40, CAS ID=591-27-5, KEGG ID=C05058, METLIN ID=66287 ] 591-27-5 m-Aminophenol +4.968 + 126.0795 4.968 55.4 C05058 (127.0868, 5696.93)(128.0843, 1033.8) FindByMolecularFeature C6 H7 N O 3 MeIQx MeIQx [ C11 H11 N5, overall=76.16, db=76.16, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ] 77500-04-0 MeIQx + 230.1267 7.831333 76.16 C19255 (231.1342, 6567.31)(232.1395, 1110.6) FindByMolecularFeature C11 H11 N5 3 Mesobilirubinogen +1.4266667 Mesobilirubinogen [ C33 H44 N4 O6, overall=96.78, db=96.78, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +1.4266667 + 614.308 1.4266667 96.78 C05790 (615.315, 10825.15)(616.3186, 4562.52)(617.3203, 932.04) FindByMolecularFeature C33 H44 N4 O6 3 HMDB01898 Metalaxyl Metalaxyl [ C15 H21 N O4, overall=48.98, db=48.98, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl + 296.1734 6.129 48.98 C10947 (297.1806, 8300.16)(298.1801, 2861.51) FindByMolecularFeature C15 H21 N O4 3 Metanephrine Metanephrine [ C10 H15 N O3, overall=59.47, db=59.47, CAS ID=5001-33-2, KEGG ID=C05588, METLIN ID=65, HMP ID=HMDB04063 ] 5001-33-2 Metanephrine + 197.1056 1.2906667 59.47 C05588 (198.1133, 3828.76)(199.1156, 1019.72) FindByMolecularFeature C10 H15 N O3 3 HMDB04063 Methicillin Methicillin [ C17 H20 N2 O6 S, overall=61.38, db=61.38, CAS ID=61-32-5, KEGG ID=C07177, METLIN ID=66601 ] 61-32-5 Methicillin + 402.0851 1.13 61.38 C07177 (403.0924, 2927.95)(404.0953, 908.6) FindByMolecularFeature C17 H20 N2 O6 S 3 Methylone Methylone [ C11 H13 N O3, overall=57.26, db=57.26, CAS ID=186028-79-5, KEGG ID=C20126, METLIN ID=73543 ] 186028-79-5 Methylone + 207.09 1.3486667 57.26 C20126 (230.0827, 1026.2)(208.0974, 11156.6)(209.103, 2607.18) FindByMolecularFeature C11 H13 N O3 3 Muscimol +3.425 Muscimol [ C4 H6 N2 O2, overall=61.04, db=61.04, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ] 2763-96-4 Muscimol +3.425 + 114.043 3.425 61.04 C08311 (115.0503, 7715.05)(116.0528, 1658.34) FindByMolecularFeature C4 H6 N2 O2 3 Myristic Acid Alkyne Myristic Acid Alkyne [ C14 H24 O2, overall=58.34, db=58.34, CAS ID=82909-47-5, METLIN ID=35248 ] 82909-47-5 Myristic Acid Alkyne + 224.178 1.126 58.34 (471.3491, 846.16)(225.1854, 2327.33)(226.184, 619.65)(242.212, 1062.5)(449.3621, 528.85) FindByMolecularFeature C14 H24 O2 3 N-(3S-hydroxydecanoyl)-L-serine +9.627333 N-(3S-hydroxydecanoyl)-L-serine [ C13 H25 N O5, overall=46.67, db=46.67, Lipid ID=LMFA00000002, METLIN ID=45741 ] N-(3S-hydroxydecanoyl)-L-serine +9.627333 + 146.1009 9.627333 46.67 (147.1091, 1101.14)(293.2076, 1874.6) FindByMolecularFeature C13 H25 N O5 3 LMFA00000002 N(alpha)-gamma-L-Glutamylhistamine +3.2143333 N(alpha)-gamma-L-Glutamylhistamine [ C10 H16 N4 O3, overall=42.21, db=42.21, KEGG ID=C04138, METLIN ID=66121 ] N(alpha)-gamma-L-Glutamylhistamine +3.2143333 + 240.1206 3.2143333 42.21 C04138 (263.1103, 2528.16)(241.1287, 2083.0) FindByMolecularFeature C10 H16 N4 O3 3 N-Acetyl-D-phenylalanine N-Acetyl-D-phenylalanine [ C11 H13 N O3, overall=56.55, db=56.55, CAS ID=2018-61-3, KEGG ID=C03519, METLIN ID=5498, HMP ID=HMDB00512 ] 2018-61-3 N-Acetyl-D-phenylalanine + 207.0879 1.8403333 56.55 C03519 (208.0976, 2207.04)(209.0993, 695.16)(225.1229, 1660.3) FindByMolecularFeature C11 H13 N O3 3 HMDB00512 N-Acetyl-D-quinovosamine N-Acetyl-D-quinovosamine [ C8 H15 N O5, overall=65.96, db=65.96, KEGG ID=C15481, METLIN ID=70939 ] N-Acetyl-D-quinovosamine + 205.0953 2.756667 65.96 C15481 (206.1026, 5744.35)(207.1059, 1200.79) FindByMolecularFeature C8 H15 N O5 3 N-Acetyl-L-glutamic acid N-Acetyl-L-glutamic acid [ C7 H11 N O5, overall=62.99, db=62.99, CAS ID=1188-37-0, KEGG ID=C00624, METLIN ID=3325 ] 1188-37-0 N-Acetyl-L-glutamic acid + 189.0645 1.0503334 62.99 C00624 (190.0717, 6103.32)(191.0726, 946.81)(192.0688, 646.22) FindByMolecularFeature C7 H11 N O5 3 N-alpha-Acetyl-L-2,4-diaminobutyrate +2.5866666 N-alpha-Acetyl-L-2,4-diaminobutyrate [ C6 H12 N2 O3, overall=51.06, db=51.06, KEGG ID=C19929, METLIN ID=73433 ] N-alpha-Acetyl-L-2,4-diaminobutyrate +2.5866666 + 160.0853 2.5866666 51.06 C19929 (183.0755, 1415.12)(161.0923, 6235.24)(162.0912, 897.2)(163.082, 600.87) FindByMolecularFeature C6 H12 N2 O3 3 N-Hydroxy-1-aminonaphthalene N-Hydroxy-1-aminonaphthalene [ C10 H9 N O, overall=61.57, db=61.57, CAS ID=607-30-7, KEGG ID=C14789, METLIN ID=70323 ] 607-30-7 N-Hydroxy-1-aminonaphthalene + 159.0706 2.0990002 61.57 C14789 (160.0779, 14785.53)(161.0812, 1073.94) FindByMolecularFeature C10 H9 N O 3 N-Hydroxy-L-phenylalanine +6.2246666 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=68.59, db=68.59, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +6.2246666 + 181.0744 6.2246666 68.59 C19712 (182.0816, 5361.66)(183.084, 1069.55) FindByMolecularFeature C9 H11 N O3 3 N-Hydroxynorcocaine N-Hydroxynorcocaine [ C16 H19 N O5, overall=72.60, db=72.60, CAS ID=72182-43-5, METLIN ID=1906 ] 72182-43-5 N-Hydroxynorcocaine + 322.1532 2.3806667 72.6 (323.1604, 3663.26)(324.156, 709.74) FindByMolecularFeature C16 H19 N O5 3 N-oleoyl ethanolamine N-oleoyl ethanolamine [ C20 H39 N O2, overall=73.35, db=73.35, Lipid ID=LMFA08040015, METLIN ID=75539, HMP ID=HMDB02088 ] N-oleoyl ethanolamine + 325.2986 1.206 73.35 (348.2918, 850.52)(326.3051, 3679.1)(327.3065, 1044.79) FindByMolecularFeature C20 H39 N O2 3 HMDB02088 LMFA08040015 N-tridecanoyl-L-Homserine lactone N-tridecanoyl-L-Homserine lactone [ C17 H31 N O3, overall=30.68, db=30.68, CAS ID=878627-21-5, METLIN ID=45458 ] 878627-21-5 N-tridecanoyl-L-Homserine lactone + 280.2046 1.103 30.68 (303.1929, 1301.81)(281.2099, 1439.52)(282.2019, 591.59)(298.2401, 2141.01) FindByMolecularFeature C17 H31 N O3 3 Octanoic acid, 3-amino-, (1)- +10.230333 Octanoic acid, 3-amino-, (1)- [ C8 H17 N O2, overall=82.92, db=82.92, Lipid ID=LMFA01100020, METLIN ID=74873 ] Octanoic acid, 3-amino-, (1)- +10.230333 + 176.1526 10.230333 82.92 (177.1598, 7935.35)(178.1635, 1037.85) FindByMolecularFeature C8 H17 N O2 3 LMFA01100020 O-hexanoyl-R-carnitine O-hexanoyl-R-carnitine [ C13 H26 N O4, overall=47.18, db=47.18, Lipid ID=LMFA07070001, METLIN ID=75446, HMP ID=HMDB00756 ] O-hexanoyl-R-carnitine + 242.1511 1.178 47.18 (265.1433, 1067.75)(243.1591, 1392.41)(260.1853, 2209.56) FindByMolecularFeature C13 H26 N O4 3 HMDB00756 LMFA07070001 O-hexanoyl-R-carnitine +1.1413333 O-hexanoyl-R-carnitine [ C13 H26 N O4, overall=58.12, db=58.12, Lipid ID=LMFA07070001, METLIN ID=75446, HMP ID=HMDB00756 ] O-hexanoyl-R-carnitine +1.1413333 + 259.18 1.1413333 58.12 (260.1872, 4144.5)(261.1872, 1059.32)(277.2106, 1771.57) FindByMolecularFeature C13 H26 N O4 3 HMDB00756 LMFA07070001 oleanolic acid 3-O-beta-D-glucosiduronic acid oleanolic acid 3-O-beta-D-glucosiduronic acid [ C36 H56 O9, overall=42.24, db=42.24, KEGG ID=C08964, METLIN ID=53771 ] oleanolic acid 3-O-beta-D-glucosiduronic acid + 649.4233 3.7156668 42.24 C08964 (650.4306, 1986.37)(651.4366, 652.17) FindByMolecularFeature C36 H56 O9 3 Oleoyl Ethyl Amide +1.1503334 Oleoyl Ethyl Amide [ C20 H39 N O, overall=68.43, db=68.43, CAS ID=85075-82-7, METLIN ID=44905 ] 85075-82-7 Oleoyl Ethyl Amide +1.1503334 + 309.303 1.1503334 68.43 (310.3103, 2973.26)(619.6133, 3418.4)(620.616, 1646.37) FindByMolecularFeature C20 H39 N O 3 Olprinone Olprinone [ C14 H10 N4 O, overall=81.23, db=81.23, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ] 119615-63-3 Olprinone + 267.1113 1.9543333 81.23 C13546 (268.1185, 6095.44)(269.1232, 1107.46) FindByMolecularFeature C14 H10 N4 O 3 Orsellinic acid Orsellinic acid [ C8 H8 O4, overall=83.43, db=83.43, Lipid ID=LMPK13010001, CAS ID=480-64-8, KEGG ID=C01839, METLIN ID=41017 ] 480-64-8 Orsellinic acid + 185.0692 6.2409997 83.43 C01839 (186.0764, 6647.66)(187.0784, 747.69) FindByMolecularFeature C8 H8 O4 3 LMPK13010001 PA(13:0/18:3(6Z,9Z,12Z)) +7.2623334 PA(13:0/18:3(6Z,9Z,12Z)) [ C34 H61 O8 P, overall=65.63, db=65.63, Lipid ID=LMGP10010077, METLIN ID=81243 ] PA(13:0/18:3(6Z,9Z,12Z)) +7.2623334 + 650.3953 7.2623334 65.63 (651.4025, 12235.47)(652.4068, 2625.69)(653.4094, 696.07) FindByMolecularFeature C34 H61 O8 P 3 LMGP10010077 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=53.49, db=53.49, Lipid ID=LMGP10010839, METLIN ID=82005 ] PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z)) + 788.437 5.6766667 53.49 (789.4431, 2243.52)(790.4483, 1264.25) FindByMolecularFeature C45 H67 O8 P 3 LMGP10010839 Palmitic amide +3.7223332 Palmitic amide [ C16 H33 N O, overall=85.44, db=85.44, CAS ID=629-54-9, METLIN ID=62905, HMP ID=HMDB12273 ] 629-54-9 Palmitic amide +3.7223332 + 255.2561 3.7223332 85.44 (256.2634, 5127.93)(257.2674, 1003.73) FindByMolecularFeature C16 H33 N O 3 HMDB12273 Palmitoyl N-Isopropylamide Palmitoyl N-Isopropylamide [ C19 H39 N O, overall=71.29, db=71.29, CAS ID=189939-61-5, METLIN ID=64930 ] 189939-61-5 Palmitoyl N-Isopropylamide + 297.3044 1.1396667 71.29 (298.3105, 2680.51)(299.3124, 806.8) FindByMolecularFeature C19 H39 N O 3 PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z)) PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z)) [ C42 H74 N O8 P, overall=50.84, db=50.84, Lipid ID=LMGP02010756, METLIN ID=76991 ] PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z)) + 768.5404 5.292333 50.84 (769.5468, 1736.93)(770.5474, 926.82) FindByMolecularFeature C42 H74 N O8 P 3 LMGP02010756 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=58.80, db=58.80, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ] PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) + 781.4657 7.9533334 58.8 C00350 (782.4738, 1982.99)(783.4788, 1207.16) FindByMolecularFeature C43 H70 N O8 P 3 HMDB09393 PE(9:0/9:0)[U] +6.3563333 PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=65.27, db=65.27, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] +6.3563333 + 495.2967 6.3563333 65.27 (496.3038, 10411.33)(497.3067, 1328.83) FindByMolecularFeature C23 H46 N O8 P 3 LMGP02010285 Phenylbutyrylglutamine +5.4903336 Phenylbutyrylglutamine [ C15 H20 N2 O4, overall=85.67, db=85.67, METLIN ID=62425, HMP ID=HMDB11687 ] Phenylbutyrylglutamine +5.4903336 + 292.142 5.4903336 85.67 (293.1493, 14407.82)(294.1526, 2624.86) FindByMolecularFeature C15 H20 N2 O4 3 HMDB11687 Philanthotoxin Philanthotoxin [ C23 H41 N5 O3, overall=70.17, db=70.17, CAS ID=115976-91-5, KEGG ID=C20052, METLIN ID=73527 ] 115976-91-5 Philanthotoxin + 457.3054 1.3496667 70.17 C20052 (480.2947, 1002.55)(458.3098, 1705.26)(459.3121, 809.52)(460.3169, 897.92) FindByMolecularFeature C23 H41 N5 O3 3 Phosphohydroxypyruvic acid Phosphohydroxypyruvic acid [ C3 H5 O7 P, overall=50.97, db=50.97, CAS ID=3913-50-6, KEGG ID=C03232, METLIN ID=484, HMP ID=HMDB01024 ] 3913-50-6 Phosphohydroxypyruvic acid + 183.9783 6.8799996 50.97 C03232 (184.9859, 11003.74)(185.9884, 480.79)(186.9815, 5489.28) FindByMolecularFeature C3 H5 O7 P 3 HMDB01024 Pirbuterol +8.443 Pirbuterol [ C12 H20 N2 O3, overall=86.59, db=86.59, CAS ID=38677-81-5, KEGG ID=C07807, METLIN ID=66744 ] 38677-81-5 Pirbuterol +8.443 + 240.1475 8.443 86.59 C07807 (241.1548, 21606.0)(242.1584, 2939.35) FindByMolecularFeature C12 H20 N2 O3 3 p-Lactophenetide +6.542 p-Lactophenetide [ C11 H15 N O3, overall=69.37, db=69.37, CAS ID=539-08-2, KEGG ID=C14262, METLIN ID=69921 ] 539-08-2 p-Lactophenetide +6.542 + 209.106 6.542 69.37 C14262 (210.1133, 5446.59)(211.1156, 1149.57)(227.1391, 2011.78) FindByMolecularFeature C11 H15 N O3 3 Pro Ala Gln Pro Ala Gln [ C13 H22 N4 O5, overall=79.15, db=79.15, METLIN ID=21097 ] Pro Ala Gln + 336.1395 4.5436664 79.15 (337.1467, 10461.26)(338.1502, 1684.62) FindByMolecularFeature C13 H22 N4 O5 3 Pro Glu Pro Glu [ C10 H16 N2 O5, overall=68.32, db=68.32, METLIN ID=23678 ] Pro Glu + 244.1062 5.3093333 68.32 (267.0953, 1705.08)(245.1136, 3282.64)(246.1155, 705.78) FindByMolecularFeature C10 H16 N2 O5 3 Propranolol glucuronide Propranolol glucuronide [ C22 H29 N O8, overall=67.08, db=67.08, CAS ID=66322-66-5, METLIN ID=2174 ] 66322-66-5 Propranolol glucuronide + 435.1895 1.3903333 67.08 (436.1968, 2312.39)(437.1992, 837.33) FindByMolecularFeature C22 H29 N O8 3 Pyrimidodiazepine +3.382 Pyrimidodiazepine [ C9 H11 N5 O2, overall=46.91, db=46.91, CAS ID=, KEGG ID=C02587, METLIN ID=63638 ] Pyrimidodiazepine +3.382 + 221.0907 3.382 46.91 C02587 (244.0801, 3959.91)(222.0979, 3016.2) FindByMolecularFeature C9 H11 N5 O2 3 Remikiren +4.8683333 Remikiren [ C33 H50 N4 O6 S, overall=50.06, db=50.06, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +4.8683333 + 652.3281 4.8683333 50.06 C07465 (653.3359, 1527.89)(654.3333, 1156.22) FindByMolecularFeature C33 H50 N4 O6 S 3 Rosaniline +1.3466667 Rosaniline [ C20 H19 N3, overall=48.71, db=48.71, CAS ID=632-99-5, KEGG ID=C19252, METLIN ID=72972 ] 632-99-5 Rosaniline +1.3466667 + 301.1555 1.3466667 48.71 C19252 (324.1431, 927.24)(302.1628, 2923.84)(303.1701, 1266.17)(319.189, 1306.78) FindByMolecularFeature C20 H19 N3 3 S-Allyl-L-cysteine S-Allyl-L-cysteine [ C6 H11 N O2 S, overall=68.75, db=68.75, CAS ID=21593-77-1, KEGG ID=C16759, METLIN ID=71319 ] 21593-77-1 S-Allyl-L-cysteine + 161.051 5.747667 68.75 C16759 (162.0583, 7540.16)(163.0652, 687.61) FindByMolecularFeature C6 H11 N O2 S 3 Secnidazole +6.5833335 Secnidazole [ C7 H11 N3 O3, overall=84.73, db=84.73, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole +6.5833335 + 185.0802 6.5833335 84.73 (186.0875, 17987.0)(187.0943, 1081.13)(188.096, 595.47) FindByMolecularFeature C7 H11 N3 O3 3 Sericetin Diacetate +1.185 Sericetin Diacetate [ C29 H28 O7, overall=53.22, db=53.22, CAS ID=, METLIN ID=43609 ] Sericetin Diacetate +1.185 + 510.168 1.185 53.22 (511.1753, 3249.11)(512.179, 1436.1) FindByMolecularFeature C29 H28 O7 3 Tacrolimus +7.75 Tacrolimus [ C44 H69 N O12, overall=56.50, db=56.50, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus +7.75 + 803.4812 7.75 56.5 C01375 (804.4871, 3384.02)(805.4882, 1322.51) FindByMolecularFeature C44 H69 N O12 3 LMPK04000003 Talatizamine Talatizamine [ C24 H39 N O5, overall=77.94, db=77.94, CAS ID=20501-56-8, KEGG ID=C08713, METLIN ID=67147 ] 20501-56-8 Talatizamine + 421.2835 1.2466668 77.94 C08713 (422.2907, 7430.47)(423.2901, 2270.59)(424.2956, 998.23) FindByMolecularFeature C24 H39 N O5 3 Tegaserod Tegaserod [ C16 H23 N5 O, overall=50.25, db=50.25, CAS ID=145158-71-0, METLIN ID=44186 ] 145158-71-0 Tegaserod + 301.1924 1.2043333 50.25 (302.1996, 2588.01)(303.1969, 1129.65) FindByMolecularFeature C16 H23 N5 O 3 TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] +5.7100005 TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] [ C63 H104 O6, overall=43.97, db=43.97, Lipid ID=LMGL03011726, METLIN ID=38224 ] TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6] +5.7100005 + 973.8053 5.7100005 43.97 (974.8124, 7927.58)(975.817, 1384.43) FindByMolecularFeature C63 H104 O6 3 LMGL03011726 THTA THTA [ C6 H10 O2 S, overall=98.48, db=98.48, KEGG ID=C11072, METLIN ID=68815 ] THTA + 146.0403 2.8256667 98.48 C11072 (147.0475, 20829.01)(148.0508, 1297.27)(149.0443, 1353.14) FindByMolecularFeature C6 H10 O2 S 3 Trandolapril lactam (RU 46178) Trandolapril lactam (RU 46178) [ C24 H32 N2 O4, overall=63.63, db=63.63, CAS ID=149881-40-3, METLIN ID=2889 ] 149881-40-3 Trandolapril lactam (RU 46178) + 429.261 6.0826664 63.63 (430.2686, 7607.15)(431.2697, 1025.56)(432.2799, 551.12) FindByMolecularFeature C24 H32 N2 O4 3 Triamcinolone hexacetonide Triamcinolone hexacetonide [ C30 H41 F O7, overall=62.51, db=62.51, CAS ID=5611-51-8, KEGG ID=C08185, METLIN ID=2904 ] 5611-51-8 Triamcinolone hexacetonide + 549.3088 1.068 62.51 C08185 (550.3159, 6510.12)(551.3197, 2952.87) FindByMolecularFeature C30 H41 F O7 3 Tris(2-methyl-1-aziridinyl)phosphine oxide +1.585 Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=82.22, db=82.22, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide +1.585 + 237.1007 1.585 82.22 C19556 (238.1085, 5130.64)(239.1106, 753.62) FindByMolecularFeature C9 H18 N3 O P 3 Tropine +5.867334 Tropine [ C8 H15 N O, overall=81.65, db=81.65, CAS ID=120-29-6, KEGG ID=C00729, METLIN ID=1164 ] 120-29-6 Tropine +5.867334 + 141.1156 5.867334 81.65 C00729 (142.1229, 38295.4)(143.1209, 3363.21)(144.1148, 875.89) FindByMolecularFeature C8 H15 N O 3 Tropinone +1.403 Tropinone [ C8 H13 N O, overall=86.79, db=86.79, CAS ID=532-24-1, KEGG ID=C00783, METLIN ID=64425 ] 532-24-1 Tropinone +1.403 + 139.0997 1.403 86.79 C00783 (140.107, 9801.14)(141.1096, 1003.3) FindByMolecularFeature C8 H13 N O 3 Trp Lys Arg Trp Lys Arg [ C23 H36 N8 O4, overall=58.39, db=58.39, METLIN ID=23259 ] Trp Lys Arg + 505.3094 4.7973332 58.39 (506.3163, 4238.12)(507.3207, 1442.56) FindByMolecularFeature C23 H36 N8 O4 3 Tubulosine Tubulosine [ C29 H37 N3 O3, overall=52.47, db=52.47, CAS ID=2632-29-3, KEGG ID=C09248, METLIN ID=64422 ] 2632-29-3 Tubulosine + 492.3084 1.3379999 52.47 C09248 (515.2992, 820.4)(493.3184, 2877.3)(494.3267, 1144.12)(510.3415, 1732.18)(511.3303, 620.67) FindByMolecularFeature C29 H37 N3 O3 3 Tumonoic Acid H Tumonoic Acid H [ C26 H45 N O7, overall=53.71, db=53.71, METLIN ID=65436 ] Tumonoic Acid H + 483.3189 1.3366667 53.71 (484.3262, 1916.46)(485.323, 1762.31)(486.3377, 1894.57) FindByMolecularFeature C26 H45 N O7 3 Tyr Leu +6.7903333 Tyr Leu [ C15 H22 N2 O4, overall=61.39, db=61.39, METLIN ID=24037 ] Tyr Leu +6.7903333 + 294.1583 6.7903333 61.39 (295.1656, 3914.73)(296.1681, 1373.0) FindByMolecularFeature C15 H22 N2 O4 3 Val Leu +6.9236665 Val Leu [ C11 H22 N2 O3, overall=50.88, db=50.88, METLIN ID=23950 ] Val Leu +6.9236665 + 230.1632 6.9236665 50.88 (253.1547, 1609.48)(231.1705, 3664.72)(232.1651, 872.08) FindByMolecularFeature C11 H22 N2 O3 3 Val Lys +9.469001 Val Lys [ C11 H23 N3 O3, overall=63.32, db=63.32, METLIN ID=23854 ] Val Lys +9.469001 + 245.1742 9.469001 63.32 (246.1811, 4456.29)(247.1856, 1131.12) FindByMolecularFeature C11 H23 N3 O3 3 Val Val +3.1266668 Val Val [ C10 H20 N2 O3, overall=75.08, db=75.08, METLIN ID=23988 ] Val Val +3.1266668 + 216.1479 3.1266668 75.08 (217.1552, 6601.29)(218.1574, 1223.2) FindByMolecularFeature C10 H20 N2 O3 3 Veatchine Veatchine [ C22 H33 N O2, overall=52.52, db=52.52, CAS ID=, KEGG ID=C06092, METLIN ID=64020 ] Veatchine + 365.2311 1.9593334 52.52 C06092 (366.2384, 3828.83)(367.2424, 1731.0) FindByMolecularFeature C22 H33 N O2 3 Victorin C +1.0163333 Victorin C [ C31 H45 Cl3 N6 O13, overall=13.30, db=13.30, CAS ID=100822-41-1, KEGG ID=C08443, METLIN ID=66980 ] 100822-41-1 Victorin C +1.0163333 + 814.2066 1.0163333 13.3 C08443 (815.2156, 1173.49)(816.2159, 879.43)(817.2137, 1230.39)(832.2405, 18768.82)(833.2417, 15198.66)(834.2247, 45512.73)(835.2239, 36069.9)(836.2195, 32128.71) FindByMolecularFeature C31 H45 Cl3 N6 O13 3 Y-27632 Y-27632 [ C14 H21 N3 O, overall=25.34, db=25.34, CAS ID=129830-38-2, METLIN ID=44907 ] 129830-38-2 Y-27632 + 264.191 1.2596668 25.34 (265.1996, 2388.25)(282.228, 1453.55) FindByMolecularFeature C14 H21 N3 O 3 YM-53601 YM-53601 [ C21 H21 F N2 O, overall=77.64, db=77.64, CAS ID=182959-33-7, METLIN ID=45622 ] 182959-33-7 YM-53601 + 336.1649 8.395667 77.64 (337.1722, 3785.98)(338.1767, 816.57) FindByMolecularFeature C21 H21 F N2 O 3 Z-Arg-Arg-NHMec +3.6420002 Z-Arg-Arg-NHMec [ C30 H39 N9 O6, overall=64.56, db=64.56, CAS ID=88937-61-5, KEGG ID=C02334, METLIN ID=65750 ] 88937-61-5 Z-Arg-Arg-NHMec +3.6420002 + 638.3307 3.6420002 64.56 C02334 (639.3364, 2180.1)(640.3406, 1038.06) FindByMolecularFeature C30 H39 N9 O6 3 (-)-AS 115 (-)-AS 115 [ C21 H32 F N O4, overall=44.06, db=44.06, METLIN ID=45507 ] (-)-AS 115 + 398.2629 1.507 44.06 (399.2689, 1986.49)(400.274, 1242.79)(401.2563, 1752.32) FindByMolecularFeature C21 H32 F N O4 2 (-)-Kanshone A +1.2325 (-)-Kanshone A [ C15 H24 O2, overall=36.02, db=36.02, METLIN ID=53426 ] (-)-Kanshone A +1.2325 + 236.1734 1.2325 36.02 (237.18, 1307.22)(254.2097, 1381.48)(473.3471, 746.0) FindByMolecularFeature C15 H24 O2 2 (-)-Spruceanol (-)-Spruceanol [ C20 H28 O2, overall=49.00, db=49.00, KEGG ID=C09188, METLIN ID=53622 ] (-)-Spruceanol + 322.1899 1.392 49 C09188 (323.1972, 2847.78)(324.2063, 1272.5) FindByMolecularFeature C20 H28 O2 2 (+)-Tephropurpurin (+)-Tephropurpurin [ C24 H24 O7, overall=67.18, db=67.18, Lipid ID=LMPK12120211, METLIN ID=52015 ] (+)-Tephropurpurin + 424.1552 6.057 67.18 (425.1625, 21214.59)(426.1665, 3674.75)(427.1692, 1042.61) FindByMolecularFeature C24 H24 O7 2 LMPK12120211 (+/-)-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=59.32, db=59.32, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol + 293.1997 4.6275 59.32 C04875 (294.207, 4057.96)(295.2115, 1395.68) FindByMolecularFeature C17 H27 N O3 2 (±)15-HEDE (±)15-HEDE [ C20 H36 O3, overall=48.87, db=48.87, CAS ID=77159-57-0, METLIN ID=43398 ] 77159-57-0 (±)15-HEDE + 324.266 1.0745 48.87 (325.2732, 4444.11)(326.2732, 1741.02)(342.2999, 3249.96) FindByMolecularFeature C20 H36 O3 2 (±)-Ibuprofen (±)-Ibuprofen [ C13 H18 O2, overall=74.33, db=74.33, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ] 15687-27-1 (±)-Ibuprofen + 228.1114 6.9805 74.33 C01588 (229.1186, 6010.96)(230.123, 1138.87) FindByMolecularFeature C13 H18 O2 2 HMDB01925 (10S)-Juvenile hormone III acid diol (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=78.12, db=78.12, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol + 287.2101 4.6885 78.12 C16506 (288.2174, 4849.24)(289.2192, 1052.65) FindByMolecularFeature C15 H26 O4 2 (11Z)-8,18-methano-retinal (11Z)-8,18-methano-retinal [ C21 H28 O, overall=54.03, db=54.03, Lipid ID=LMPR01090044, METLIN ID=41534 ] (11Z)-8,18-methano-retinal + 318.1945 1.3725 54.03 (319.2018, 3609.11)(320.2074, 1661.84) FindByMolecularFeature C21 H28 O 2 LMPR01090044 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +3.01 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=58.43, db=58.43, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +3.01 + 253.0958 3.01 58.43 (254.1029, 3287.41)(255.1088, 856.1) FindByMolecularFeature C13 H15 N2 O2 2 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.1285 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=34.24, db=34.24, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.1285 + 240.1709 1.1285 34.24 (263.1587, 953.3)(241.1779, 1958.9)(258.2089, 968.73)(498.379, 660.28) FindByMolecularFeature C14 H24 O3 2 LMFA02010016 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.99 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=65.44, db=65.44, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.99 + 425.315 1.99 65.44 (426.3223, 1669.95)(427.3241, 646.26) FindByMolecularFeature C24 H40 O5 2 (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=61.40, db=61.40, Lipid ID=LMST03020299, METLIN ID=42234 ] (23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol + 432.324 1.1945 61.4 (433.3313, 2679.23)(434.3333, 1249.42) FindByMolecularFeature C27 H44 O4 2 LMST03020299 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +3.6455 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=63.91, db=63.91, Lipid ID=LMST05040007, METLIN ID=57993 ] (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine +3.6455 + 574.3647 3.6455 63.91 (575.372, 2688.21)(576.3749, 1086.11) FindByMolecularFeature C29 H51 N O7 S 2 LMST05040007 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +1.3365 (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol [ C27 H48 O7, overall=57.39, db=57.39, Lipid ID=LMST01010327, METLIN ID=83928 ] (25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16beta,26-heptol +1.3365 + 501.3663 1.3365 57.39 (502.3734, 2358.25)(503.3757, 1469.33) FindByMolecularFeature C27 H48 O7 2 LMST01010327 (3Z)-Phytochromobilin (3Z)-Phytochromobilin [ C33 H36 N4 O6, overall=65.43, db=65.43, CAS ID=, KEGG ID=C05913, METLIN ID=63938 ] (3Z)-Phytochromobilin + 584.2622 1.0845001 65.43 C05913 (585.2695, 3938.77)(586.2729, 2074.1)(587.2858, 1124.38) FindByMolecularFeature C33 H36 N4 O6 2 (4E,8E,10E-d18:3)sphingosine +5.1455 (4E,8E,10E-d18:3)sphingosine [ C18 H33 N O2, overall=85.11, db=85.11, Lipid ID=LMSP01080013, METLIN ID=53913 ] (4E,8E,10E-d18:3)sphingosine +5.1455 + 312.2772 5.1455 85.11 (313.2845, 10253.89)(314.2883, 2140.47) FindByMolecularFeature C18 H33 N O2 2 LMSP01080013 (4E,8E,9Me-d19:2)sphingosine (4E,8E,9Me-d19:2)sphingosine [ C19 H37 N O2, overall=84.60, db=84.60, Lipid ID=LMSP01080012, METLIN ID=53912 ] (4E,8E,9Me-d19:2)sphingosine + 328.3088 5.204 84.6 (329.3161, 11306.87)(330.3188, 2195.91) FindByMolecularFeature C19 H37 N O2 2 LMSP01080012 (E)-2-Butenyl-4-methyl-threonine +6.328 (E)-2-Butenyl-4-methyl-threonine [ C9 H17 N O3, overall=53.06, db=53.06, CAS ID=81135-57-1, KEGG ID=C12029, METLIN ID=69263 ] 81135-57-1 (E)-2-Butenyl-4-methyl-threonine +6.328 + 187.1232 6.328 53.06 C12029 (210.1129, 22194.83)(211.1168, 3211.69)(188.1283, 5513.41)(189.1313, 1106.18) FindByMolecularFeature C9 H17 N O3 2 (S)-ATPA +7.0475 (S)-ATPA [ C10 H16 N2 O4, overall=66.93, db=66.93, KEGG ID=C13733, METLIN ID=69667 ] (S)-ATPA +7.0475 + 228.1112 7.0475 66.93 C13733 (229.1184, 3739.11)(230.1211, 877.53) FindByMolecularFeature C10 H16 N2 O4 2 (S)-b-amino-isobutyric acid +1.871 (S)-b-amino-isobutyric acid [ C4 H9 N O2, overall=87.63, db=87.63, Lipid ID=LMFA01100050, KEGG ID=C03284, METLIN ID=45884 ] (S)-b-amino-isobutyric acid +1.871 + 103.0635 1.871 87.63 C03284 (104.0708, 71027.8)(105.074, 3504.32) FindByMolecularFeature C4 H9 N O2 2 LMFA01100050 (S)-beta-Methylindolepyruvate (S)-beta-Methylindolepyruvate [ C12 H11 N O3, overall=83.30, db=83.30, KEGG ID=C03914, METLIN ID=66077 ] (S)-beta-Methylindolepyruvate + 217.0744 5.5965004 83.3 C03914 (218.0817, 4885.78)(219.0853, 791.51) FindByMolecularFeature C12 H11 N O3 2 ?-Alanyl-L-arginine +7.9485 ?-Alanyl-L-arginine [ C9 H19 N5 O3, overall=45.11, db=45.11, CAS ID=, KEGG ID=C05340, METLIN ID=63571 ] ?-Alanyl-L-arginine +7.9485 + 245.1459 7.9485 45.11 C05340 (246.1532, 3643.78)(247.1575, 796.12) FindByMolecularFeature C9 H19 N5 O3 2 ?-Hexalactone +1.392 ?-Hexalactone [ C6 H10 O2, overall=43.98, db=43.98, CAS ID=823-22-3, METLIN ID=5442, HMP ID=HMDB00453 ] 823-22-3 ?-Hexalactone +1.392 + 114.0681 1.392 43.98 (115.0761, 2029.72)(246.1695, 1734.47)(229.1456, 867.06) FindByMolecularFeature C6 H10 O2 2 HMDB00453 ?-Mangostin ?-Mangostin [ C24 H26 O6, overall=54.36, db=54.36, CAS ID=6147-11-1, KEGG ID=C10080, METLIN ID=44383 ] 11/1/6147 ?-Mangostin + 427.2026 1.4909999 54.36 C10080 (428.2098, 4453.57)(429.2129, 1557.87) FindByMolecularFeature C24 H26 O6 2 1(3)-glyceryl-PGH2 1(3)-glyceryl-PGH2 [ C23 H38 O7, overall=43.67, db=43.67, Lipid ID=LMFA03010190, METLIN ID=36237 ] 1(3)-glyceryl-PGH2 + 426.2605 1.5799999 43.67 (427.2678, 2541.83)(428.2697, 1082.24)(429.2651, 674.68) FindByMolecularFeature C23 H38 O7 2 LMFA03010190 1-(3-Aminopropyl)-4-aminobutanal +6.0804996 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=77.51, db=77.51, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal +6.0804996 + 144.1261 6.0804996 77.51 (167.1145, 1164.74)(145.1334, 55410.99)(146.1431, 4742.85) FindByMolecularFeature C7 H16 N2 O 2 HMDB12135 1,2-Epoxypropane +1.1515 1,2-Epoxypropane [ C3 H6 O, overall=47.59, db=47.59, CAS ID=75-56-9, KEGG ID=C15508, METLIN ID=70953 ] 75-56-9 1,2-Epoxypropane +1.1515 + 58.042 1.1515 47.59 C15508 (59.0492, 1580.63)(117.0911, 1269.58) FindByMolecularFeature C3 H6 O 2 10,11-Dihydro-10,11-dihydroxyprotriptyline 10,11-Dihydro-10,11-dihydroxyprotriptyline [ C19 H23 N O2, overall=55.59, db=55.59, CAS ID=29785-65-7, METLIN ID=2188 ] 29785-65-7 10,11-Dihydro-10,11-dihydroxyprotriptyline + 297.171 1.54 55.59 (298.1733, 1013.18)(595.349, 1758.59)(596.3554, 1135.75)(597.3635, 2056.22)(598.3687, 753.87) FindByMolecularFeature C19 H23 N O2 2 1026.5558@1.0764999 1026.5558@1.0764999 + 1026.5558 1.0764999 (1027.5631, 1689.54)(1028.5665, 1649.54) FindByMolecularFeature 2 1035.5602@1.166 1035.5602@1.166 + 1035.5602 1.166 (1036.5674, 3391.05)(1037.5715, 2132.55) FindByMolecularFeature 2 1041.7926@5.7085 1041.7926@5.7085 + 1041.7926 5.7085 (1042.7998, 7075.67)(1043.8033, 1065.42) FindByMolecularFeature 2 1048.8019@5.6940002 1048.8019@5.6940002 + 1048.8019 5.6940002 (1049.8082, 2208.29)(1050.8083, 680.2) FindByMolecularFeature 2 1058.2583@1.01 1058.2583@1.01 + 1058.2583 1.01 (1059.2659, 2663.55)(1060.2611, 1815.62)(1061.26, 1160.8) FindByMolecularFeature 2 1063.0277@13.421 1063.0277@13.421 + 1063.0277 13.421 (1064.0348, 1332.86)(1065.0352, 1057.76) FindByMolecularFeature 2 1076.2946@1.0074999 1076.2946@1.0074999 + 1076.2946 1.0074999 (1077.3018, 4265.54)(1078.3011, 1992.81) FindByMolecularFeature 2 109.0011@7.402 109.0011@7.402 + 109.0011 7.402 (110.0084, 4332.4)(111.0101, 689.02)(112.0066, 1409.54) FindByMolecularFeature 2 10-Carboxy-13-deoxycarminomycin 10-Carboxy-13-deoxycarminomycin [ C27 H29 N O11, overall=90.14, db=90.14, CAS ID=97583-07-8, KEGG ID=C12427, METLIN ID=63791 ] 97583-07-8 10-Carboxy-13-deoxycarminomycin + 565.158 1.004 90.14 C12427 (566.1642, 5708.04)(567.1667, 1658.54)(568.168, 699.69) FindByMolecularFeature C27 H29 N O11 2 10-Desacetyltaxuyunnanin C 10-Desacetyltaxuyunnanin C [ C26 H38 O7, overall=87.84, db=87.84, KEGG ID=C15538, METLIN ID=70959 ] 10-Desacetyltaxuyunnanin C + 462.2623 1.5785 87.84 C15538 (463.2696, 3112.36)(464.2727, 973.21)(465.2826, 267.14) FindByMolecularFeature C26 H38 O7 2 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.286 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=44.03, db=44.03, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.286 + 212.1416 1.286 44.03 (213.1483, 1162.54)(442.3168, 1086.04)(425.2904, 2244.1)(426.2893, 1648.5) FindByMolecularFeature C12 H20 O3 2 LMFA01030787 10-Hydroxymorroniside +6.0585003 10-Hydroxymorroniside [ C17 H26 O12, overall=60.90, db=60.90, KEGG ID=C11660, METLIN ID=69148 ] 10-Hydroxymorroniside +6.0585003 + 422.1392 6.0585003 60.9 C11660 (423.1465, 5213.64)(424.1543, 955.63) FindByMolecularFeature C17 H26 O12 2 1116.7866@5.689 1116.7866@5.689 + 1116.7866 5.689 (1117.7938, 2195.05)(1118.7959, 704.88) FindByMolecularFeature 2 1153.5898@1.024 1153.5898@1.024 + 1153.5898 1.024 (1154.597, 3210.85)(1155.6018, 2677.95)(1156.6038, 1357.73) FindByMolecularFeature 2 1191.7826@5.69 1191.7826@5.69 + 1191.7826 5.69 (1192.7906, 1927.28)(1193.7928, 752.02) FindByMolecularFeature 2 11-beta-hydroxyandrosterone-3-glucuronide 11-beta-hydroxyandrosterone-3-glucuronide [ C25 H38 O9, overall=75.75, db=75.75, KEGG ID=C03033, METLIN ID=61667, HMP ID=HMDB10351 ] 11-beta-hydroxyandrosterone-3-glucuronide + 482.2508 2.8795 75.75 C03033 (505.2397, 1278.41)(483.2581, 2858.91)(484.263, 874.05) FindByMolecularFeature C25 H38 O9 2 HMDB10351 11H-Benz[bc]aceanthrylene 11H-Benz[bc]aceanthrylene [ C19 H12, overall=90.83, db=90.83, CAS ID=202-94-8, KEGG ID=C19335, METLIN ID=73041 ] 202-94-8 11H-Benz[bc]aceanthrylene + 262.0747 1.1105 90.83 C19335 (263.082, 82093.17)(264.0852, 15144.49)(265.0991, 2211.41) FindByMolecularFeature C19 H12 2 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3325 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=70.05, db=70.05, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3325 + 328.2251 1.3325 70.05 (351.215, 1975.97)(329.2321, 5733.72)(330.2381, 1540.43) FindByMolecularFeature C18 H32 O5 2 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3794999 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=57.80, db=57.80, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3794999 + 328.2252 1.3794999 57.8 (329.2323, 7195.2)(330.2387, 2375.7) FindByMolecularFeature C18 H32 O5 2 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.6285 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=48.99, db=48.99, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.6285 + 328.2246 1.6285 48.99 (329.2318, 3155.65)(330.2433, 1057.95) FindByMolecularFeature C18 H32 O5 2 11-Methyl-9Z,12-tridecadienyl acetate +1.222 11-Methyl-9Z,12-tridecadienyl acetate [ C16 H28 O2, overall=38.80, db=38.80, Lipid ID=LMFA05000328, METLIN ID=46279 ] 11-Methyl-9Z,12-tridecadienyl acetate +1.222 + 269.2353 1.222 38.8 (270.2426, 2882.65)(271.2411, 1493.11) FindByMolecularFeature C16 H28 O2 2 LMFA05000328 11Z-Eicosenal +6.7185 11Z-Eicosenal [ C20 H38 O, overall=74.31, db=74.31, Lipid ID=LMFA06000248, METLIN ID=46533 ] 11Z-Eicosenal +6.7185 + 316.2728 6.7185 74.31 (317.2795, 4883.37)(318.2839, 1022.79) FindByMolecularFeature C20 H38 O 2 LMFA06000248 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid [ C22 H38 O3, overall=56.86, db=56.86, Lipid ID=LMFA01150002, METLIN ID=45904 ] 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid + 350.2808 1.1105 56.86 (351.2893, 2218.59)(352.2802, 1221.32)(368.3147, 2705.16)(369.3168, 1066.17) FindByMolecularFeature C22 H38 O3 2 LMFA01150002 1203.3054@1.063 1203.3054@1.063 + 1203.3054 1.063 (1204.3126, 2083.85)(1205.3138, 2665.29)(1206.3127, 2145.43) FindByMolecularFeature 2 1209.6162@1.021 1209.6162@1.021 + 1209.6162 1.021 (1210.6235, 1854.69)(1211.627, 1710.6) FindByMolecularFeature 2 1221.8387@0.999 1221.8387@0.999 + 1221.8387 0.999 (1222.8488, 1740.75)(1223.849, 1700.58)(1224.8518, 840.24) FindByMolecularFeature 2 1275.3438@1.225 1275.3438@1.225 + 1275.3438 1.225 (1276.351, 2426.49)(1277.352, 2603.1)(1278.3511, 3165.06)(1279.3505, 2232.97)(1280.3491, 1420.35) FindByMolecularFeature 2 1279.7466@5.6975 1279.7466@5.6975 + 1279.7466 5.6975 (1280.757, 1820.42)(1281.7539, 913.22) FindByMolecularFeature 2 1286.755@5.696 1286.755@5.696 + 1286.755 5.696 (1287.7623, 1691.44)(1288.7639, 865.47) FindByMolecularFeature 2 1289.622@1.0355 1289.622@1.0355 + 1289.622 1.0355 (1290.6293, 4775.75)(1291.6302, 4137.48)(1292.6349, 1510.16) FindByMolecularFeature 2 12-Hydroxybenzo[a]pyrene 12-Hydroxybenzo[a]pyrene [ C20 H12 O, overall=81.66, db=81.66, CAS ID=56892-33-2, KEGG ID=C14563, METLIN ID=70158 ] 56892-33-2 12-Hydroxybenzo[a]pyrene + 285.1149 4.6724997 81.66 C14563 (286.1222, 9137.52)(287.1258, 1600.12) FindByMolecularFeature C20 H12 O 2 12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol 12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol [ C16 H22 O2, overall=76.99, db=76.99, CAS ID=, METLIN ID=44255 ] 12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol + 268.1439 1.3205 76.99 (269.1511, 6256.64)(270.1571, 1306.53) FindByMolecularFeature C16 H22 O2 2 12R-acetoxy-7Z-punaglandin 3 12R-acetoxy-7Z-punaglandin 3 [ C27 H35 Cl O9, overall=43.85, db=43.85, Lipid ID=LMFA03120036, METLIN ID=36419 ] 12R-acetoxy-7Z-punaglandin 3 + 560.1762 1.0044999 43.85 (561.1838, 3724.66)(562.1854, 1515.85) FindByMolecularFeature C27 H35 Cl O9 2 LMFA03120036 13,17-octadecadiynoic acid 13,17-octadecadiynoic acid [ C18 H28 O2, overall=85.38, db=85.38, METLIN ID=35205 ] 13,17-octadecadiynoic acid + 276.2086 1.34 85.38 (277.2158, 4576.06)(278.2189, 863.15) FindByMolecularFeature C18 H28 O2 2 1323.6729@0.97749996 1323.6729@0.97749996 + 1323.6729 0.97749996 (1324.68, 1712.59)(1325.6849, 2779.43)(1326.6862, 740.93) FindByMolecularFeature 2 1324.176@0.97650003 1324.176@0.97650003 + 1324.176 0.97650003 (1325.1836, 3370.78)(1326.1833, 1866.57) FindByMolecularFeature 2 134.1607@5.672 134.1607@5.672 + 134.1607 5.672 (135.1682, 22889.04)(136.1648, 1832.56) FindByMolecularFeature 2 1350.3625@1.3305 1350.3625@1.3305 + 1350.3625 1.3305 (1351.3698, 2383.05)(1352.37, 2563.18)(1353.3683, 1670.8) FindByMolecularFeature 2 1354.7443@5.69 1354.7443@5.69 + 1354.7443 5.69 (1355.7515, 1396.82)(1356.7495, 849.2) FindByMolecularFeature 2 1368.3729@1.0209999 1368.3729@1.0209999 + 1368.3729 1.0209999 (1369.3802, 1811.12)(1370.38, 1931.96)(1371.3787, 1671.99)(1372.3801, 933.76) FindByMolecularFeature 2 13-Deoxytedanolide 13-Deoxytedanolide [ C32 H50 O10, overall=71.61, db=71.61, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide + 616.3221 1.4784999 71.61 C16861 (617.3294, 3719.1)(618.3337, 1454.94) FindByMolecularFeature C32 H50 O10 2 13H-Dibenzo[a,g]fluorene 13H-Dibenzo[a,g]fluorene [ C21 H14, overall=79.04, db=79.04, CAS ID=207-83-0, KEGG ID=C19391, METLIN ID=73094 ] 207-83-0 13H-Dibenzo[a,g]fluorene + 283.1356 7.8645 79.04 C19391 (284.1429, 35855.45)(285.146, 6355.41)(286.1419, 2209.1) FindByMolecularFeature C21 H14 2 13-tetradecen-2,4-diyn-1-ol 13-tetradecen-2,4-diyn-1-ol [ C14 H20 O, overall=60.97, db=60.97, Lipid ID=LMFA05000016, METLIN ID=36473 ] 13-tetradecen-2,4-diyn-1-ol + 226.1326 1.472 60.97 (227.14, 8501.38)(228.152, 1500.06)(229.1438, 1372.44) FindByMolecularFeature C14 H20 O 2 LMFA05000016 141.9311@7.8710003 141.9311@7.8710003 + 141.9311 7.8710003 (164.9203, 1328.97)(142.9386, 1693.95) FindByMolecularFeature 2 142.1105@5.0985003 142.1105@5.0985003 + 142.1105 5.0985003 (143.1178, 13788.02)(144.1184, 3592.47) FindByMolecularFeature 2 1441.3909@1.0374999 1441.3909@1.0374999 + 1441.3909 1.0374999 (1442.4005, 935.12)(1443.3955, 1185.74)(1444.3966, 1404.31)(1445.3995, 1290.52)(1446.3948, 894.66) FindByMolecularFeature 2 1493.7573@1.01 1493.7573@1.01 + 1493.7573 1.01 (1494.7646, 5412.64)(1495.7682, 5358.13)(1496.7701, 3011.43)(1497.7701, 948.04) FindByMolecularFeature 2 15(S)-Latanoprost 15(S)-Latanoprost [ C26 H40 O5, overall=58.28, db=58.28, CAS ID=145773-22-4, METLIN ID=45714 ] 145773-22-4 15(S)-Latanoprost + 432.2865 1.332 58.28 (433.2938, 2785.18)(434.2921, 899.1)(450.3208, 960.44) FindByMolecularFeature C26 H40 O5 2 15-octadecene-9,11,13-triynoic acid 15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=67.08, db=67.08, METLIN ID=35213 ] 15-octadecene-9,11,13-triynoic acid + 252.112 2.802 67.08 (253.1192, 3821.03)(254.1212, 955.6) FindByMolecularFeature C15 H18 O2 2 15-octadecene-9,11,13-triynoic acid +1.3425 15-octadecene-9,11,13-triynoic acid [ C15 H18 O2, overall=38.23, db=38.23, METLIN ID=35213 ] 15-octadecene-9,11,13-triynoic acid +1.3425 + 230.1312 1.3425 38.23 (231.1384, 5032.32)(232.1492, 1553.91) FindByMolecularFeature C15 H18 O2 2 1653.6783@5.6965 1653.6783@5.6965 + 1653.6783 5.6965 (1654.6855, 1279.56)(1655.6871, 725.83) FindByMolecularFeature 2 16-Feruloyloxypalmitate 16-Feruloyloxypalmitate [ C26 H40 O6, overall=69.53, db=69.53, KEGG ID=C18217, METLIN ID=72077 ] 16-Feruloyloxypalmitate + 448.2824 1.5799999 69.53 C18217 (449.2897, 7016.56)(450.2933, 2848.12)(451.3009, 1444.02) FindByMolecularFeature C26 H40 O6 2 16-Feruloyloxypalmitate +1.3405 16-Feruloyloxypalmitate [ C26 H40 O6, overall=63.31, db=63.31, KEGG ID=C18217, METLIN ID=72077 ] 16-Feruloyloxypalmitate +1.3405 + 448.2822 1.3405 63.31 C18217 (449.2895, 2529.11)(450.2952, 1025.8)(466.3131, 925.01) FindByMolecularFeature C26 H40 O6 2 16-fluoro-hexadecanoic acid 16-fluoro-hexadecanoic acid [ C16 H31 F O2, overall=51.72, db=51.72, KEGG ID=C13948, METLIN ID=35910 ] 16-fluoro-hexadecanoic acid + 274.232 1.0805 51.72 C13948 (275.2393, 2839.4)(276.2378, 1073.81) FindByMolecularFeature C16 H31 F O2 2 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one [ C18 H28 O3, overall=71.76, db=71.76, KEGG ID=C14911, METLIN ID=70413 ] 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one + 292.2039 1.3794999 71.76 C14911 (293.2111, 9907.22)(294.2149, 2917.72) FindByMolecularFeature C18 H28 O3 2 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=82.89, db=82.89, KEGG ID=C15180, METLIN ID=70670 ] 17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate + 418.2205 1.2385 82.89 C15180 (441.2094, 3303.59)(442.2121, 955.85)(419.2287, 2411.76)(436.2542, 10287.19)(437.2576, 3075.31)(438.2557, 966.33) FindByMolecularFeature C24 H34 O4 S 2 17beta-Methylestra-1,3,5(10)-trien-3-ol +4.5179996 17beta-Methylestra-1,3,5(10)-trien-3-ol [ C19 H26 O, overall=78.15, db=78.15, KEGG ID=C15020, METLIN ID=70515 ] 17beta-Methylestra-1,3,5(10)-trien-3-ol +4.5179996 + 292.1788 4.5179996 78.15 C15020 (293.1865, 3915.92)(294.1928, 812.78) FindByMolecularFeature C19 H26 O 2 17-hydroxyandrostane-3-glucuronide +2.4515 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=75.81, db=75.81, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide +2.4515 + 501.2934 2.4515 75.81 (502.3007, 6086.29)(503.3043, 1973.58) FindByMolecularFeature C25 H40 O9 2 LMST05010036 17-phenyl trinor PGF2? cyclohexyl amide 17-phenyl trinor PGF2? cyclohexyl amide [ C29 H43 N O4, overall=58.74, db=58.74, METLIN ID=64899 ] 17-phenyl trinor PGF2? cyclohexyl amide + 469.3216 1.8375 58.74 (470.3289, 4331.08)(471.3334, 1664.38) FindByMolecularFeature C29 H43 N O4 2 189.1354@4.7945004 189.1354@4.7945004 + 189.1354 4.7945004 (190.1431, 3314.11)(191.1518, 33.67)(192.1405, 1834.9) FindByMolecularFeature 2 199.989@6.9495 199.989@6.9495 + 199.989 6.9495 (200.9963, 3232.4)(201.9967, 1074.49) FindByMolecularFeature 2 19-Oxo-9-cis-retinoic acid 19-Oxo-9-cis-retinoic acid [ C20 H26 O3, overall=59.78, db=59.78, Lipid ID=LMPR01090031, METLIN ID=41522 ] 19-Oxo-9-cis-retinoic acid + 314.188 1.1489999 59.78 (337.1748, 2755.29)(315.1952, 2799.77)(316.1966, 1004.43) FindByMolecularFeature C20 H26 O3 2 LMPR01090031 1a,1b-dihomo-PGE1 +1.338 1a,1b-dihomo-PGE1 [ C22 H38 O5, overall=69.61, db=69.61, Lipid ID=LMFA03010108, METLIN ID=36171 ] 1a,1b-dihomo-PGE1 +1.338 + 399.2977 1.338 69.61 (400.305, 3049.57)(401.3069, 977.04) FindByMolecularFeature C22 H38 O5 2 LMFA03010108 1-amino-3,3-diethoxypropane 1-amino-3,3-diethoxypropane [ C7 H17 N O2, overall=85.87, db=85.87, METLIN ID=85016 ] 1-amino-3,3-diethoxypropane + 147.1256 6.0284996 85.87 (148.1328, 12223.66)(149.1365, 1159.75) FindByMolecularFeature C7 H17 N O2 2 1-Aminocyclohexanecarboxylic acid +8.2985 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=72.21, db=72.21, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +8.2985 + 143.0949 8.2985 72.21 (144.1022, 6981.93)(145.1049, 1133.98) FindByMolecularFeature C7 H13 N O2 2 HMDB02279 1-Fluorocyclohexadiene-cis,cis-1,2-diol 1-Fluorocyclohexadiene-cis,cis-1,2-diol [ C6 H7 F O2, overall=54.98, db=54.98, KEGG ID=C16484, METLIN ID=71225 ] 1-Fluorocyclohexadiene-cis,cis-1,2-diol + 147.0689 1.2925 54.98 C16484 (148.0762, 7014.86)(149.0853, 1343.02) FindByMolecularFeature C6 H7 F O2 2 1-Hexadecylamine +3.8715 1-Hexadecylamine [ C16 H35 N, overall=94.89, db=94.89, CAS ID=143-27-1, METLIN ID=4110 ] 143-27-1 1-Hexadecylamine +3.8715 + 241.2773 3.8715 94.89 (242.2845, 41632.56)(243.2881, 9430.39)(244.2914, 768.33) FindByMolecularFeature C16 H35 N 2 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=75.94, db=75.94, KEGG ID=C04731, METLIN ID=66251 ] 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide + 211.0957 7.1365004 75.94 C04731 (212.103, 6592.05)(213.1148, 826.3) FindByMolecularFeature C12 H15 N O 2 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.196 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=63.45, db=63.45, KEGG ID=C04731, METLIN ID=66251 ] 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.196 + 211.0968 4.196 63.45 C04731 (212.1033, 3593.28)(213.1087, 799.96) FindByMolecularFeature C12 H15 N O 2 1-NBD-decanoyl-2-decanoyl-sn-Glycerol 1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=50.54, db=50.54, METLIN ID=62997 ] 1-NBD-decanoyl-2-decanoyl-sn-Glycerol + 600.315 1.903 50.54 (601.3223, 3535.94)(602.3307, 1390.18) FindByMolecularFeature C29 H46 N4 O8 2 1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.251 1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=84.14, db=84.14, METLIN ID=62997 ] 1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.251 + 600.3156 3.251 84.14 (601.3229, 8900.84)(602.3275, 3120.39)(603.3324, 750.04) FindByMolecularFeature C29 H46 N4 O8 2 1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.8775 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=84.77, db=84.77, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.8775 + 207.0538 1.8775 84.77 C14801 (230.0427, 4065.54)(437.0933, 910.21)(208.0611, 29827.94)(209.0644, 3685.79) FindByMolecularFeature C10 H9 N O4 2 1-Octadecanamine +3.8815 1-Octadecanamine [ C18 H39 N, overall=58.19, db=58.19, CAS ID=124-30-1, METLIN ID=24042 ] 124-30-1 1-Octadecanamine +3.8815 + 269.308 3.8815 58.19 (270.3153, 3106.95)(271.3196, 1587.02) FindByMolecularFeature C18 H39 N 2 2-(5'-Methylthio)pentylmalic acid 2-(5'-Methylthio)pentylmalic acid [ C10 H18 O5 S, overall=46.04, db=46.04, CAS ID=, KEGG ID=C17222, METLIN ID=64501 ] 2-(5'-Methylthio)pentylmalic acid + 267.113 1.706 46.04 C17222 (268.1203, 3011.22)(269.1302, 1248.87) FindByMolecularFeature C10 H18 O5 S 2 2-(beta-D-Glucosyl)-sn-glycerol 2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=46.57, db=46.57, KEGG ID=C11546, METLIN ID=69092 ] 2-(beta-D-Glucosyl)-sn-glycerol + 254.1008 3.264 46.57 C11546 (277.0899, 5586.14)(255.1094, 1244.96)(272.1346, 1778.4) FindByMolecularFeature C9 H18 O8 2 2-(N-morpholino)ethanesulfonic acid +2.368 2-(N-morpholino)ethanesulfonic acid [ C6 H13 N O4 S, overall=47.19, db=47.19, CAS ID=4432-31-9, METLIN ID=44696 ] 4432-31-9 2-(N-morpholino)ethanesulfonic acid +2.368 + 195.0563 2.368 47.19 (196.0641, 7643.21)(213.0901, 1121.98) FindByMolecularFeature C6 H13 N O4 S 2 2,3,3-Triphenylacrylonitrile 2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=78.27, db=78.27, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ] 6304-33-2 2,3,3-Triphenylacrylonitrile + 149.0734 7.7005 78.27 C14599 (150.0809, 485604.38)(151.0804, 29619.43)(152.0788, 1090.65)(299.1539, 1910013.6)(300.1569, 294789.78)(301.1525, 88044.11)(302.1537, 13827.58)(303.1564, 1386.42) FindByMolecularFeature C21 H15 N 2 2,3,3-Triphenylacrylonitrile +8.0605 2,3,3-Triphenylacrylonitrile [ C21 H15 N, overall=76.12, db=76.12, CAS ID=6304-33-2, KEGG ID=C14599, METLIN ID=70192 ] 6304-33-2 2,3,3-Triphenylacrylonitrile +8.0605 + 149.0733 8.0605 76.12 C14599 (150.0808, 82889.3)(151.0813, 5780.44)(299.1538, 169638.55)(300.1567, 25837.67)(301.1527, 8982.34) FindByMolecularFeature C21 H15 N 2 2,3-Dihydroxynaphthalene 2,3-Dihydroxynaphthalene [ C10 H8 O2, overall=84.91, db=84.91, CAS ID=92-44-4, KEGG ID=C16213, METLIN ID=71154 ] 92-44-4 2,3-Dihydroxynaphthalene + 177.0791 7.219 84.91 C16213 (178.0864, 8496.95)(179.0902, 1162.27) FindByMolecularFeature C10 H8 O2 2 2,3-dinor Thromboxane B1 +1.2349999 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=76.98, db=76.98, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +1.2349999 + 361.2464 1.2349999 76.98 (362.2537, 7103.91)(363.2552, 1742.47) FindByMolecularFeature C18 H32 O6 2 2,3-dinor Thromboxane B1 +1.2355 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=79.47, db=79.47, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +1.2355 + 344.2204 1.2355 79.47 (367.2095, 2805.69)(368.2127, 803.99)(345.2285, 2311.78)(346.2267, 809.8)(362.254, 7520.44)(363.2554, 1713.45) FindByMolecularFeature C18 H32 O6 2 2,3-dinor Thromboxane B1 +1.391 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=84.14, db=84.14, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +1.391 + 344.2201 1.391 84.14 (367.2094, 24564.61)(368.2126, 5229.58)(345.2274, 63524.34)(346.2308, 13421.54)(362.254, 15049.38)(363.2564, 3688.57) FindByMolecularFeature C18 H32 O6 2 2,3-Dinor-6-keto-prostaglandin F1 a 2,3-Dinor-6-keto-prostaglandin F1 a [ C18 H30 O6, overall=67.26, db=67.26, METLIN ID=58112, HMP ID=HMDB02277 ] 2,3-Dinor-6-keto-prostaglandin F1 a + 342.2056 1.2535 67.26 (365.1948, 1242.48)(343.2127, 1180.16)(360.239, 2301.88)(361.2408, 697.97) FindByMolecularFeature C18 H30 O6 2 HMDB02277 2,3-Diphenyl-1-indanone 2,3-Diphenyl-1-indanone [ C21 H14 O, overall=78.60, db=78.60, CAS ID=1801-42-9, KEGG ID=C14657, METLIN ID=70239 ] 1801-42-9 2,3-Diphenyl-1-indanone + 299.1302 6.9049997 78.6 C14657 (300.1375, 22694.04)(301.1408, 4078.23)(302.1369, 1422.27) FindByMolecularFeature C21 H14 O 2 2,4-Dichlorophenoxybutyric Acid, Methyl Ester 2,4-Dichlorophenoxybutyric Acid, Methyl Ester [ C11 H12 Cl2 O3, overall=50.07, db=50.07, METLIN ID=44555 ] 2,4-Dichlorophenoxybutyric Acid, Methyl Ester + 279.0416 0.79050004 50.07 (280.0488, 11126.85)(281.0539, 1175.18) FindByMolecularFeature C11 H12 Cl2 O3 2 213.1232@6.6795 213.1232@6.6795 + 213.1232 6.6795 (214.1305, 10290.73)(215.1388, 4866.19) FindByMolecularFeature 2 234.1844@8.5475 234.1844@8.5475 + 234.1844 8.5475 (235.1917, 2179.82)(236.1947, 725.45) FindByMolecularFeature 2 26-Hydroxybrassinolide +1.479 26-Hydroxybrassinolide [ C28 H48 O7, overall=55.69, db=55.69, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide +1.479 + 496.3391 1.479 55.69 C19874 (519.3282, 873.39)(497.3471, 1860.26)(498.3478, 906.61) FindByMolecularFeature C28 H48 O7 2 2-amino-14,16-dimethyloctadecan-3-ol +1.1455 2-amino-14,16-dimethyloctadecan-3-ol [ C20 H43 N O, overall=76.32, db=76.32, Lipid ID=LMSP01080031, METLIN ID=53931 ] 2-amino-14,16-dimethyloctadecan-3-ol +1.1455 + 335.3154 1.1455 76.32 (336.3227, 10650.88)(337.3257, 2957.22) FindByMolecularFeature C20 H43 N O 2 LMSP01080031 2-Amino-2-methyl-1-propanol +5.7185 2-Amino-2-methyl-1-propanol [ C4 H11 N O, overall=81.42, db=81.42, CAS ID=124-68-5, METLIN ID=4136 ] 124-68-5 2-Amino-2-methyl-1-propanol +5.7185 + 89.0841 5.7185 81.42 (90.0913, 33315.76)(91.0949, 2964.25) FindByMolecularFeature C4 H11 N O 2 2-Amino-3-methyl-9H-pyrido[2,3-b]indole 2-Amino-3-methyl-9H-pyrido[2,3-b]indole [ C12 H11 N3, overall=71.40, db=71.40, CAS ID=68006-83-7, KEGG ID=C19253, METLIN ID=72973 ] 68006-83-7 2-Amino-3-methyl-9H-pyrido[2,3-b]indole + 214.1206 1.3855 71.4 C19253 (215.1278, 3927.27)(216.1294, 727.18) FindByMolecularFeature C12 H11 N3 2 2-amino-4'-hydroxy-Propiophenone +2.058 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=71.72, db=71.72, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +2.058 + 182.1061 2.058 71.72 (183.1133, 8410.12)(184.1157, 1594.93) FindByMolecularFeature C9 H11 N O2 2 2-glyceryl-PGF2? 2-glyceryl-PGF2? [ C23 H40 O7, overall=68.68, db=68.68, Lipid ID=LMFA03010182, METLIN ID=36229 ] 2-glyceryl-PGF2? + 445.303 6.696 68.68 (446.3103, 3688.27)(447.314, 1308.97) FindByMolecularFeature C23 H40 O7 2 LMFA03010182 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=70.17, db=70.17, CAS ID=75567-55-4, METLIN ID=1212 ] 75567-55-4 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- + 269.0905 1.73 70.17 (270.0978, 6173.58)(271.0999, 1375.98) FindByMolecularFeature C12 H12 O6 2 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +6.837 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=56.97, db=56.97, CAS ID=75567-55-4, METLIN ID=1212 ] 75567-55-4 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +6.837 + 269.0901 6.837 56.97 (270.0974, 4268.33)(271.1042, 1049.38) FindByMolecularFeature C12 H12 O6 2 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +7.1365004 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- [ C12 H12 O6, overall=84.43, db=84.43, CAS ID=75567-55-4, METLIN ID=1212 ] 75567-55-4 2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- +7.1365004 + 269.09 7.1365004 84.43 (270.0973, 4445.87)(271.101, 706.43) FindByMolecularFeature C12 H12 O6 2 2-Hexylglycerol 2-Hexylglycerol [ C9 H20 O3, overall=82.35, db=82.35, Lipid ID=LMGL01020029, METLIN ID=46622 ] 2-Hexylglycerol + 176.1414 1.178 82.35 (199.1319, 1296.7)(177.1486, 21158.22)(178.153, 2438.93)(179.1431, 1123.93)(194.1752, 1670.37) FindByMolecularFeature C9 H20 O3 2 LMGL01020029 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +1.5135 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=68.07, db=68.07, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +1.5135 + 388.1165 1.5135 68.07 (389.1237, 2361.16)(390.126, 764.34)(406.1489, 2164.29) FindByMolecularFeature C20 H20 O8 2 LMPK12111611 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.1165 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=79.68, db=79.68, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.1165 + 405.1422 2.1165 79.68 (406.1495, 3172.9)(407.1525, 827.0) FindByMolecularFeature C20 H20 O8 2 LMPK12111611 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.598 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=47.46, db=47.46, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.598 + 388.1159 2.598 47.46 (389.1227, 1276.95)(406.1494, 2044.01) FindByMolecularFeature C20 H20 O8 2 LMPK12111611 2-hydroxy-heptadecanoic acid 2-hydroxy-heptadecanoic acid [ C17 H34 O3, overall=43.98, db=43.98, Lipid ID=LMFA01050052, METLIN ID=74499 ] 2-hydroxy-heptadecanoic acid + 286.2497 1.118 43.98 (309.239, 1665.7)(287.2586, 1443.24)(304.285, 808.56) FindByMolecularFeature C17 H34 O3 2 LMFA01050052 2-Methoxyestradiol-17? 3-sulfate 2-Methoxyestradiol-17? 3-sulfate [ C19 H26 O6 S, overall=26.15, db=26.15, Lipid ID=LMST05020007, KEGG ID=C08359, METLIN ID=43187 ] 2-Methoxyestradiol-17? 3-sulfate + 382.1479 6.557 26.15 C08359 (383.1556, 1145.57)(765.3005, 1592.94) FindByMolecularFeature C19 H26 O6 S 2 LMST05020007 2-methylbutanal oxime +8.576 2-methylbutanal oxime [ C5 H11 N O, overall=75.08, db=75.08, KEGG ID=C19491, METLIN ID=73185 ] 2-methylbutanal oxime +8.576 + 101.0852 8.576 75.08 C19491 (102.0913, 14128.14)(103.0878, 2186.92)(119.1193, 58945.99)(120.1223, 4084.33) FindByMolecularFeature C5 H11 N O 2 2-Naphthylalanine 2-Naphthylalanine [ C13 H13 N O2, overall=60.61, db=60.61, CAS ID=58438-03-2, METLIN ID=1387 ] 58438-03-2 2-Naphthylalanine + 215.0951 5.086 60.61 (216.1024, 4464.59)(217.1053, 1464.68) FindByMolecularFeature C13 H13 N O2 2 2-O-Acetylpseudolycorine 2-O-Acetylpseudolycorine [ C18 H21 N O5, overall=75.03, db=75.03, KEGG ID=C12237, METLIN ID=69384 ] 2-O-Acetylpseudolycorine + 331.1422 6.2105 75.03 C12237 (332.1491, 3559.0)(333.1559, 800.18) FindByMolecularFeature C18 H21 N O5 2 2-oxo-dodecanoic acid +1.188 2-oxo-dodecanoic acid [ C12 H22 O3, overall=51.71, db=51.71, METLIN ID=35780 ] 2-oxo-dodecanoic acid +1.188 + 231.1845 1.188 51.71 (232.1918, 3936.71)(233.187, 1131.26) FindByMolecularFeature C12 H22 O3 2 2-oxo-tetradecanoic acid +1.1325 2-oxo-tetradecanoic acid [ C14 H26 O3, overall=69.43, db=69.43, METLIN ID=35788 ] 2-oxo-tetradecanoic acid +1.1325 + 242.1881 1.1325 69.43 (507.3713, 1963.94)(243.1971, 2056.44)(260.2202, 601.37)(502.4097, 4754.18)(503.4117, 1767.15) FindByMolecularFeature C14 H26 O3 2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- [ C14 H20 N2 O2, overall=57.29, db=57.29, CAS ID=182878-70-2, METLIN ID=2384 ] 182878-70-2 2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, (S)- + 265.179 9.050501 57.29 (266.1863, 3029.92)(267.1876, 1061.53) FindByMolecularFeature C14 H20 N2 O2 2 2-propyl-tridecanoic acid 2-propyl-tridecanoic acid [ C16 H32 O2, overall=40.39, db=40.39, Lipid ID=LMFA01020165, METLIN ID=73616 ] 2-propyl-tridecanoic acid + 256.242 1.1135 40.39 (279.2314, 1350.23)(257.2489, 1463.74) FindByMolecularFeature C16 H32 O2 2 LMFA01020165 2-Pyridyl hydroxymethane sulfonic acid +1.5120001 2-Pyridyl hydroxymethane sulfonic acid [ C6 H7 N O4 S, overall=66.24, db=66.24, KEGG ID=C11327, METLIN ID=68992 ] 2-Pyridyl hydroxymethane sulfonic acid +1.5120001 + 189.01 1.5120001 66.24 C11327 (211.9982, 682.37)(190.0173, 6668.05)(191.0222, 771.07) FindByMolecularFeature C6 H7 N O4 S 2 2-Pyridylethanol 2-Pyridylethanol [ C7 H9 N O, overall=63.10, db=63.10, CAS ID=103-74-2, METLIN ID=1310 ] 103-74-2 2-Pyridylethanol + 123.0684 7.7015 63.1 (124.0755, 7482.61)(125.076, 1204.88) FindByMolecularFeature C7 H9 N O 2 2R-aminoheptanoic acid +1.8225 2R-aminoheptanoic acid [ C7 H15 N O2, overall=87.64, db=87.64, METLIN ID=35932 ] 2R-aminoheptanoic acid +1.8225 + 145.1102 1.8225 87.64 (146.1176, 9852.91)(147.1211, 775.76) FindByMolecularFeature C7 H15 N O2 2 2R-hydroxy-pentadecanoic acid 2R-hydroxy-pentadecanoic acid [ C15 H30 O3, overall=45.75, db=45.75, METLIN ID=35671 ] 2R-hydroxy-pentadecanoic acid + 258.2196 1.1435001 45.75 (281.2089, 1507.93)(259.2268, 1742.88)(260.2264, 793.84) FindByMolecularFeature C15 H30 O3 2 2-undecenal 2-undecenal [ C11 H20 O, overall=23.61, db=23.61, Lipid ID=LMFA06000065, METLIN ID=75343 ] 2-undecenal + 168.1522 1.1435 23.61 (191.1431, 2670.51)(169.1579, 1082.8) FindByMolecularFeature C11 H20 O 2 LMFA06000065 3-(1-Carboxyvinyloxy)anthranilate 3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=34.77, db=34.77, KEGG ID=C19686, METLIN ID=73296 ] 3-(1-Carboxyvinyloxy)anthranilate + 223.0498 1.5395 34.77 C19686 (224.0574, 1164.42)(241.0835, 3119.41)(242.0919, 730.83) FindByMolecularFeature C10 H9 N O5 2 3-(1-Carboxyvinyloxy)anthranilate +2.365 3-(1-Carboxyvinyloxy)anthranilate [ C10 H9 N O5, overall=84.40, db=84.40, KEGG ID=C19686, METLIN ID=73296 ] 3-(1-Carboxyvinyloxy)anthranilate +2.365 + 223.0485 2.365 84.4 C19686 (224.0558, 8786.86)(225.0598, 1070.46) FindByMolecularFeature C10 H9 N O5 2 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +1.0705 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol [ C24 H34 O, overall=67.40, db=67.40, KEGG ID=C14915, METLIN ID=70417 ] 3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol +1.0705 + 338.2624 1.0705 67.4 C14915 (339.2686, 4587.06)(340.2721, 1507.9)(341.2695, 892.88) FindByMolecularFeature C24 H34 O 2 3,5,7,2',4',5'-Hexamethoxyflavone 3,5,7,2',4',5'-Hexamethoxyflavone [ C21 H22 O8, overall=62.05, db=62.05, Lipid ID=LMPK12112532, METLIN ID=50947 ] 3,5,7,2',4',5'-Hexamethoxyflavone + 402.1315 1.1935 62.05 (403.1388, 2709.53)(404.1428, 1100.57) FindByMolecularFeature C21 H22 O8 2 LMPK12112532 3,5-dichlorosalicylic acid +7.2250004 3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=44.52, db=44.52, CAS ID=320-72-9, METLIN ID=34508 ] 320-72-9 3,5-dichlorosalicylic acid +7.2250004 + 222.9826 7.2250004 44.52 (223.9898, 3336.6)(224.9909, 986.49)(225.989, 1016.28) FindByMolecularFeature C7 H4 Cl2 O3 2 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.231 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=70.41, db=70.41, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.231 + 412.2586 1.231 70.41 C11637 (413.2663, 6218.99)(414.2719, 2073.38) FindByMolecularFeature C24 H38 O4 2 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.8395 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=93.70, db=93.70, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.8395 + 390.277 1.8395 93.7 C11637 (391.2842, 8772.77)(392.2873, 2655.01)(393.2947, 582.21)(781.5608, 785.17) FindByMolecularFeature C24 H38 O4 2 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=48.95, db=48.95, METLIN ID=42845 ] 3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid + 422.2664 1.3405 48.95 (445.2577, 939.11)(423.2736, 2439.25)(424.2742, 1358.92) FindByMolecularFeature C24 H38 O6 2 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.467 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=78.27, db=78.27, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.467 + 372.2657 1.467 78.27 (373.273, 3432.24)(374.276, 1033.87) FindByMolecularFeature C24 H36 O3 2 303.205@1.2355 303.205@1.2355 + 303.205 1.2355 (304.2128, 3723.28)(305.2152, 1628.94) FindByMolecularFeature 2 303.2925@4.143 303.2925@4.143 + 303.2925 4.143 (304.2987, 2122.52)(305.3016, 1302.07) FindByMolecularFeature 2 305.2841@3.8495 305.2841@3.8495 + 305.2841 3.8495 (306.2915, 1993.23)(307.2946, 793.7) FindByMolecularFeature 2 353.22@1.1129999 353.22@1.1129999 + 353.22 1.1129999 (354.229, 1864.92)(355.2227, 866.44) FindByMolecularFeature 2 374.756@7.618 374.756@7.618 + 374.756 7.618 (375.7635, 78668.97)(376.7657, 4417.35) FindByMolecularFeature 2 378.7435@5.5284996 378.7435@5.5284996 + 378.7435 5.5284996 (379.7508, 10589.76)(380.7522, 851.03) FindByMolecularFeature 2 393.749@5.815 393.749@5.815 + 393.749 5.815 (394.7563, 30856.51)(395.7592, 2323.72) FindByMolecularFeature 2 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide [ C27 H44 O8, overall=59.44, db=59.44, KEGG ID=C03033, METLIN ID=61668, HMP ID=HMDB10352 ] 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide + 513.3313 1.4755001 59.44 C03033 (514.3385, 3114.15)(515.3457, 1103.56) FindByMolecularFeature C27 H44 O8 2 HMDB10352 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=41.64, db=41.64, Lipid ID=LMST04010274, METLIN ID=84587 ] 3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid + 400.2794 1.3475 41.64 (423.273, 1597.45)(424.2725, 751.65)(823.5492, 1001.98)(401.2881, 1213.05) FindByMolecularFeature C24 H38 O6 2 LMST04010274 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=87.97, db=87.97, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide + 466.2567 1.8599999 87.97 (489.2468, 3328.27)(490.2534, 1098.2)(467.2663, 20072.46)(468.2699, 5743.06)(469.273, 1210.44) FindByMolecularFeature C25 H38 O8 2 LMST05010001 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.054 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=79.59, db=79.59, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.054 + 466.2559 2.054 79.59 (467.2632, 5513.39)(468.2669, 1381.64) FindByMolecularFeature C25 H38 O8 2 LMST05010001 3-Amino-L-Tyrosine 3-Amino-L-Tyrosine [ C9 H12 N2 O3, overall=79.78, db=79.78, CAS ID=23279-22-3, METLIN ID=44711 ] 23279-22-3 3-Amino-L-Tyrosine + 196.0854 1.7505 79.78 (197.0925, 9899.65)(198.0976, 892.29) FindByMolecularFeature C9 H12 N2 O3 2 3-Aza-A-homocholest-4a-en-4-one 3-Aza-A-homocholest-4a-en-4-one [ C27 H45 N O, overall=68.56, db=68.56, KEGG ID=C15251, METLIN ID=70728 ] 3-Aza-A-homocholest-4a-en-4-one + 399.352 4.2665 68.56 C15251 (400.3593, 2657.71)(401.3613, 961.37) FindByMolecularFeature C27 H45 N O 2 3-Deoxyestradiol 3-Deoxyestradiol [ C18 H24 O, overall=75.48, db=75.48, CAS ID=2529-64-8, KEGG ID=C14239, METLIN ID=69901 ] 2529-64-8 3-Deoxyestradiol + 278.1633 4.4735003 75.48 C14239 (279.1706, 5821.05)(280.1759, 1358.15) FindByMolecularFeature C18 H24 O 2 3-Deoxyvitamin D3 3-Deoxyvitamin D3 [ C27 H44, overall=73.37, db=73.37, Lipid ID=LMST03020618, METLIN ID=42544 ] 3-Deoxyvitamin D3 + 368.3445 0.8315 73.37 (369.3518, 5154.25)(370.3551, 1965.27) FindByMolecularFeature C27 H44 2 LMST03020618 3-Guanidinopropanoate 3-Guanidinopropanoate [ C4 H9 N3 O2, overall=81.14, db=81.14, CAS ID=353-09-3, KEGG ID=C03065, METLIN ID=65896 ] 353-09-3 3-Guanidinopropanoate + 131.0693 7.1935 81.14 C03065 (132.0766, 18069.25)(133.0795, 1198.52)(134.0825, 1532.02) FindByMolecularFeature C4 H9 N3 O2 2 3-heptenal 3-heptenal [ C7 H12 O, overall=0.70, db=0.70, Lipid ID=LMFA06000020, METLIN ID=36541 ] 3-heptenal + 112.0911 1.183 0.7 (113.0972, 1162.07)(242.2149, 866.41)(225.1903, 4680.45) FindByMolecularFeature C7 H12 O 2 LMFA06000020 3-hexenedial +2.2870002 3-hexenedial [ C6 H8 O2, overall=66.05, db=66.05, Lipid ID=LMFA06000010, METLIN ID=36532 ] 3-hexenedial +2.2870002 + 112.0523 2.2870002 66.05 (113.0596, 8630.64)(114.0651, 1250.72) FindByMolecularFeature C6 H8 O2 2 LMFA06000010 3-Hydroxy-5-methylhex-4-enoyl-CoA 3-Hydroxy-5-methylhex-4-enoyl-CoA [ C28 H46 N7 O18 P3 S, overall=40.92, db=40.92, KEGG ID=C16469, METLIN ID=71210 ] 3-Hydroxy-5-methylhex-4-enoyl-CoA + 893.1824 1.014 40.92 C16469 (894.1897, 2838.96)(895.1885, 2340.03)(896.1829, 2298.87) FindByMolecularFeature C28 H46 N7 O18 P3 S 2 3-hydroxy-tetradecanedioic acid 3-hydroxy-tetradecanedioic acid [ C14 H26 O5, overall=65.09, db=65.09, Lipid ID=LMFA01170094, METLIN ID=74937, HMP ID=HMDB00394 ] 3-hydroxy-tetradecanedioic acid + 291.2045 6.216 65.09 (292.2118, 4336.8)(293.2123, 1066.01) FindByMolecularFeature C14 H26 O5 2 HMDB00394 LMFA01170094 3-hydroxy-tridecanoic acid 3-hydroxy-tridecanoic acid [ C13 H26 O3, overall=28.16, db=28.16, METLIN ID=35538 ] 3-hydroxy-tridecanoic acid + 230.1903 1.177 28.16 (253.1798, 2365.25)(231.1963, 1960.48) FindByMolecularFeature C13 H26 O3 2 3-Indoleacetic Acid 3-Indoleacetic Acid [ C10 H9 N O2, overall=81.69, db=81.69, CAS ID=87-51-4, KEGG ID=C00954, METLIN ID=70, HMP ID=HMDB00197 ] 87-51-4 3-Indoleacetic Acid + 175.0636 5.137 81.69 C00954 (176.0708, 9844.25)(177.0737, 1560.29) FindByMolecularFeature C10 H9 N O2 2 HMDB00197 3-Indolebutyric acid 3-Indolebutyric acid [ C12 H13 N O2, overall=74.54, db=74.54, CAS ID=133-32-4, KEGG ID=C11284, METLIN ID=6485, HMP ID=HMDB02096 ] 133-32-4 3-Indolebutyric acid + 225.0766 1.245 74.54 C11284 (226.0839, 7291.17)(227.09, 654.17) FindByMolecularFeature C12 H13 N O2 2 HMDB02096 3-Methylorsellinic Acid +4.6575 3-Methylorsellinic Acid [ C9 H10 O4, overall=60.85, db=60.85, CAS ID=4707-46-4, METLIN ID=43818 ] 4707-46-4 3-Methylorsellinic Acid +4.6575 + 199.0852 4.6575 60.85 (200.0922, 4942.64)(201.0989, 885.75) FindByMolecularFeature C9 H10 O4 2 3-O-Methylrimiterol 3-O-Methylrimiterol [ C13 H19 N O3, overall=61.02, db=61.02, CAS ID=32459-45-3, METLIN ID=2336 ] 32459-45-3 3-O-Methylrimiterol + 259.1177 7.483 61.02 (260.125, 2555.48)(261.1275, 726.87) FindByMolecularFeature C13 H19 N O3 2 3-Oxo-5beta-chola-7,11-dien-24-oic Acid 3-Oxo-5beta-chola-7,11-dien-24-oic Acid [ C24 H34 O3, overall=66.29, db=66.29, Lipid ID=LMST04010333, METLIN ID=84642 ] 3-Oxo-5beta-chola-7,11-dien-24-oic Acid + 370.2504 1.4070001 66.29 (371.2576, 3024.3)(372.2606, 974.25)(373.2585, 541.57) FindByMolecularFeature C24 H34 O3 2 LMST04010333 3-oxo-nonanoic acid +6.1675 3-oxo-nonanoic acid [ C9 H16 O3, overall=53.87, db=53.87, METLIN ID=35844 ] 3-oxo-nonanoic acid +6.1675 + 189.1366 6.1675 53.87 (190.1439, 2806.45)(191.1489, 866.48) FindByMolecularFeature C9 H16 O3 2 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime [ C22 H34 N2 O2, overall=79.35, db=79.35, KEGG ID=C15106, METLIN ID=70599 ] 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime + 375.2896 1.1565 79.35 C15106 (376.2969, 28660.83)(377.3009, 6687.12) FindByMolecularFeature C22 H34 N2 O2 2 3-oxo-tridecanoic acid 3-oxo-tridecanoic acid [ C13 H24 O3, overall=42.35, db=42.35, Lipid ID=LMFA01060097, METLIN ID=74735 ] 3-oxo-tridecanoic acid + 228.1733 1.2695 42.35 (479.3368, 1612.09)(480.3367, 821.38)(481.3339, 1625.77)(229.1799, 1517.17) FindByMolecularFeature C13 H24 O3 2 LMFA01060097 3-tert-Butyl-5-methylcatechol 3-tert-Butyl-5-methylcatechol [ C11 H16 O2, overall=49.16, db=49.16, KEGG ID=C03929, METLIN ID=66083 ] 3-tert-Butyl-5-methylcatechol + 197.1417 1.4135001 49.16 C03929 (198.1489, 6187.06)(199.1572, 1629.28) FindByMolecularFeature C11 H16 O2 2 3-Vinylbacteriochlorophyllide d 3-Vinylbacteriochlorophyllide d [ C33 H32 Mg N4 O3, overall=40.89, db=40.89, CAS ID=, KEGG ID=C18157, METLIN ID=63979 ] 3-Vinylbacteriochlorophyllide d + 556.2368 1.4805 40.89 C18157 (557.2437, 2043.68)(558.2451, 1296.03) FindByMolecularFeature C33 H32 Mg N4 O3 2 4-(1-Ethyl-2-phenylbutyl)phenol 4-(1-Ethyl-2-phenylbutyl)phenol [ C18 H22 O, overall=64.44, db=64.44, KEGG ID=C15082, METLIN ID=70575 ] 4-(1-Ethyl-2-phenylbutyl)phenol + 276.1474 1.185 64.44 C15082 (277.1547, 3628.55)(278.1636, 914.82)(279.1608, 611.67) FindByMolecularFeature C18 H22 O 2 4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid 4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid [ C13 H19 N O4, overall=74.20, db=74.20, CAS ID=72570-70-8, METLIN ID=1354 ] 72570-70-8 4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid + 275.1119 7.105 74.2 (276.1192, 4398.33)(277.1235, 841.12) FindByMolecularFeature C13 H19 N O4 2 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone +7.8585 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone [ C10 H13 N3 O3, overall=70.82, db=70.82, CAS ID=76014-82-9, KEGG ID=C19602, METLIN ID=73257 ] 76014-82-9 4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone +7.8585 + 223.0961 7.8585 70.82 C19602 (224.1033, 5352.83)(225.1084, 965.37) FindByMolecularFeature C10 H13 N3 O3 2 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +7.8310003 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=81.76, db=81.76, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +7.8310003 + 225.1115 7.8310003 81.76 C19603 (226.1188, 4631.25)(227.1232, 662.03) FindByMolecularFeature C10 H15 N3 O3 2 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +8.451 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol [ C10 H15 N3 O3, overall=77.31, db=77.31, CAS ID=85352-99-4, KEGG ID=C19603, METLIN ID=73258 ] 85352-99-4 4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +8.451 + 242.1382 8.451 77.31 C19603 (243.1453, 6380.34)(244.1495, 1111.55) FindByMolecularFeature C10 H15 N3 O3 2 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone [ C9 H11 N3 O2, overall=65.15, db=65.15, KEGG ID=C19564, METLIN ID=73233 ] 4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone + 210.1119 7.902 65.15 C19564 (211.1192, 4207.8)(212.1223, 997.59) FindByMolecularFeature C9 H11 N3 O2 2 4,4'-Diaminostilbene 4,4'-Diaminostilbene [ C14 H14 N2, overall=71.65, db=71.65, KEGG ID=C15452, METLIN ID=70918 ] 4,4'-Diaminostilbene + 227.1394 6.368 71.65 C15452 (228.1476, 7863.6)(229.1515, 1475.64) FindByMolecularFeature C14 H14 N2 2 4,4'-Diaminostilbene +6.469 4,4'-Diaminostilbene [ C14 H14 N2, overall=54.87, db=54.87, KEGG ID=C15452, METLIN ID=70918 ] 4,4'-Diaminostilbene +6.469 + 227.142 6.469 54.87 C15452 (228.1493, 5612.25)(229.1544, 2066.28) FindByMolecularFeature C14 H14 N2 2 417.7382@5.935 417.7382@5.935 + 417.7382 5.935 (418.7449, 5424.67)(419.7494, 1121.78) FindByMolecularFeature 2 421.3041@1.658 421.3041@1.658 + 421.3041 1.658 (422.31, 1361.3)(423.314, 661.67)(424.3044, 713.18) FindByMolecularFeature 2 439.3617@1.0705 439.3617@1.0705 + 439.3617 1.0705 (440.369, 1369.01)(441.3726, 602.07)(442.3533, 1785.28) FindByMolecularFeature 2 443.3639@1.097 443.3639@1.097 + 443.3639 1.097 (444.3711, 1562.21)(445.3684, 771.1)(446.3764, 780.12) FindByMolecularFeature 2 444.7825@5.965 444.7825@5.965 + 444.7825 5.965 (445.7898, 7439.71)(446.7926, 865.8) FindByMolecularFeature 2 451.5111@3.556 451.5111@3.556 + 451.5111 3.556 (452.5183, 5684.84)(453.5221, 2321.93) FindByMolecularFeature 2 453.3244@1.3334999 453.3244@1.3334999 + 453.3244 1.3334999 (454.3335, 1740.76)(455.3347, 1259.22) FindByMolecularFeature 2 467.3727@1.4300001 467.3727@1.4300001 + 467.3727 1.4300001 (468.3791, 1956.82)(469.3732, 1821.87) FindByMolecularFeature 2 480.3224@1.334 480.3224@1.334 + 480.3224 1.334 (481.3297, 1921.63)(482.319, 1390.35)(483.3233, 1152.16) FindByMolecularFeature 2 494.7992@6.432 494.7992@6.432 + 494.7992 6.432 (495.8067, 4741.54)(496.8068, 2649.93)(990.6037, 1106.14)(991.6062, 587.03) FindByMolecularFeature 2 495.7985@6.289 495.7985@6.289 + 495.7985 6.289 (496.8064, 8627.13)(497.8094, 1298.19) FindByMolecularFeature 2 4-Amino-1-piperidinecarboxylic acid 4-Amino-1-piperidinecarboxylic acid [ C6 H12 N2 O2, overall=47.49, db=47.49, CAS ID=959317-82-9, KEGG ID=C16837, METLIN ID=71376 ] 959317-82-9 4-Amino-1-piperidinecarboxylic acid + 144.0903 6.479 47.49 C16837 (167.0804, 3201.38)(168.0742, 1036.67)(145.0973, 12096.61) FindByMolecularFeature C6 H12 N2 O2 2 4-Aminobenzenesulfonate 4-Aminobenzenesulfonate [ C6 H7 N O3 S, overall=72.14, db=72.14, CAS ID=121-57-3, KEGG ID=C06335, METLIN ID=66374 ] 121-57-3 4-Aminobenzenesulfonate + 173.0151 2.9959998 72.14 C06335 (196.0042, 1345.57)(174.0222, 4363.77)(175.0248, 572.9) FindByMolecularFeature C6 H7 N O3 S 2 4-Cumylphenol 4-Cumylphenol [ C15 H16 O, overall=63.04, db=63.04, CAS ID=599-64-4, KEGG ID=C14258, METLIN ID=69918 ] 599-64-4 4-Cumylphenol + 234.1016 1.8455 63.04 C14258 (235.1088, 4573.01)(236.1107, 1252.53) FindByMolecularFeature C15 H16 O 2 4-Dimethylamino-L-phenylalanine +6.7469997 4-Dimethylamino-L-phenylalanine [ C11 H16 N2 O2, overall=54.93, db=54.93, KEGG ID=C18619, METLIN ID=72414 ] 4-Dimethylamino-L-phenylalanine +6.7469997 + 208.1214 6.7469997 54.93 C18619 (209.1287, 17401.08)(210.1247, 4041.01)(226.1543, 1712.71) FindByMolecularFeature C11 H16 N2 O2 2 4-Hydroxy-2-quinolone +1.213 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=84.61, db=84.61, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +1.213 + 161.0479 1.213 84.61 C16716 (162.0552, 17607.06)(163.0584, 2324.34) FindByMolecularFeature C9 H7 N O2 2 4'-Hydroxyminoxidil 4'-Hydroxyminoxidil [ C9 H15 N5 O2, overall=58.50, db=58.50, CAS ID=56828-37-6, METLIN ID=1317 ] 56828-37-6 4'-Hydroxyminoxidil + 225.1219 1.7014999 58.5 (226.1292, 3164.28)(227.1319, 1063.23) FindByMolecularFeature C9 H15 N5 O2 2 4-keto palmitic acid +1.1575 4-keto palmitic acid [ C16 H30 O3, overall=47.07, db=47.07, Lipid ID=LMFA01060052, METLIN ID=35746 ] 4-keto palmitic acid +1.1575 + 270.2192 1.1575 47.07 (271.2256, 1719.55)(288.2537, 3958.52) FindByMolecularFeature C16 H30 O3 2 LMFA01060052 4-keto pentadecanoic acid 4-keto pentadecanoic acid [ C15 H28 O3, overall=50.64, db=50.64, Lipid ID=LMFA01060047, METLIN ID=35741 ] 4-keto pentadecanoic acid + 278.1882 1.123 50.64 (279.1954, 3753.11)(280.1917, 1397.26) FindByMolecularFeature C15 H28 O3 2 LMFA01060047 4-Methoxytyramine 4-Methoxytyramine [ C9 H13 N O2, overall=81.37, db=81.37, CAS ID=3213-30-7, KEGG ID=, METLIN ID=62825, HMP ID=HMDB12162 ] 3213-30-7 4-Methoxytyramine + 167.0948 2.8235 81.37 (168.1022, 35480.76)(169.106, 5084.85) FindByMolecularFeature C9 H13 N O2 2 HMDB12162 4-Methyl-5-thiazoleethanol 4-Methyl-5-thiazoleethanol [ C6 H9 N O S, overall=79.13, db=79.13, CAS ID=137-00-8, KEGG ID=C04294, METLIN ID=1873 ] 137-00-8 4-Methyl-5-thiazoleethanol + 143.0406 1.4155 79.13 C04294 (144.0478, 26218.17)(145.051, 2197.54) FindByMolecularFeature C6 H9 N O S 2 4-Methylaminobutyrate +6.781 4-Methylaminobutyrate [ C5 H11 N O2, overall=86.26, db=86.26, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate +6.781 + 117.0789 6.781 86.26 C15987 (118.0861, 25143.52)(119.0891, 2002.09) FindByMolecularFeature C5 H11 N O2 2 4-Methylhistamine 4-Methylhistamine [ C6 H11 N3, overall=69.24, db=69.24, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ] 36507-31-0 4-Methylhistamine + 125.0935 5.8444996 69.24 C17929 (126.1008, 10947.51)(127.1037, 572.23) FindByMolecularFeature C6 H11 N3 2 4-tert-Octylphenol +5.1075 4-tert-Octylphenol [ C14 H22 O, overall=97.57, db=97.57, CAS ID=140-66-9, KEGG ID=C14205, METLIN ID=69877 ] 140-66-9 4-tert-Octylphenol +5.1075 + 223.1938 5.1075 97.57 C14205 (224.2011, 38344.08)(225.2046, 7152.4)(226.2048, 648.88) FindByMolecularFeature C14 H22 O 2 5,7,3',4',5'-Pentahydroxyflavanone 5,7,3',4',5'-Pentahydroxyflavanone [ C15 H12 O7, overall=99.26, db=99.26, Lipid ID=LMPK12140455, METLIN ID=52937 ] 5,7,3',4',5'-Pentahydroxyflavanone + 304.0585 1.472 99.26 (327.0474, 1433.88)(305.0657, 22126.28)(306.0692, 3356.91)(307.0721, 634.77) FindByMolecularFeature C15 H12 O7 2 LMPK12140455 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone [ C19 H20 O7, overall=69.28, db=69.28, Lipid ID=LMPK12140458, METLIN ID=52940 ] 5,7,3'-Trihydroxy-4',5'-dimethoxy-6,8-di-C-methylflavanone + 377.1484 1.3525 69.28 (378.1556, 2841.65)(379.1579, 869.51) FindByMolecularFeature C19 H20 O7 2 LMPK12140458 526.6542@7.67 526.6542@7.67 + 526.6542 7.67 (527.6614, 12231.33)(528.6649, 1808.69) FindByMolecularFeature 2 530.8102@6.4744997 530.8102@6.4744997 + 530.8102 6.4744997 (531.8175, 2653.62)(532.8244, 729.22) FindByMolecularFeature 2 539.8249@6.5290003 539.8249@6.5290003 + 539.8249 6.5290003 (540.832, 18956.09)(541.8348, 2306.43) FindByMolecularFeature 2 541.6642@7.784 541.6642@7.784 + 541.6642 7.784 (542.6713, 10812.09)(543.673, 984.65) FindByMolecularFeature 2 552.8325@6.428 552.8325@6.428 + 552.8325 6.428 (553.8398, 3167.82)(554.848, 663.49) FindByMolecularFeature 2 570.6805@7.906 570.6805@7.906 + 570.6805 7.906 (571.6875, 9016.12)(572.6903, 2187.77) FindByMolecularFeature 2 575.4893@1.0825 575.4893@1.0825 + 575.4893 1.0825 (576.4965, 5954.86)(577.4875, 4010.96)(578.4935, 1986.12) FindByMolecularFeature 2 583.2558@1.0825 583.2558@1.0825 + 583.2558 1.0825 (584.2631, 5200.72)(585.2693, 4088.12)(586.2758, 1972.26) FindByMolecularFeature 2 5-Acetamidovalerate 5-Acetamidovalerate [ C7 H13 N O3, overall=67.27, db=67.27, METLIN ID=62836, HMP ID=HMDB12175 ] 5-Acetamidovalerate + 181.0713 2.9555001 67.27 (182.0793, 6189.88)(183.0795, 937.69) FindByMolecularFeature C7 H13 N O3 2 HMDB12175 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.005 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=83.50, db=83.50, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.005 + 354.2559 1.005 83.5 (355.263, 20958.96)(356.2666, 5696.08) FindByMolecularFeature C24 H34 O2 2 LMST04010327 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.5235 5beta-Chola-3,8(14),11-trien-24-oic Acid [ C24 H34 O2, overall=69.24, db=69.24, Lipid ID=LMST04010327, METLIN ID=84636 ] 5beta-Chola-3,8(14),11-trien-24-oic Acid +1.5235 + 354.2553 1.5235 69.24 (355.2625, 3375.21)(356.267, 1436.82)(357.2725, 622.14) FindByMolecularFeature C24 H34 O2 2 LMST04010327 5-Hydroxydopamine +2.883 5-Hydroxydopamine [ C8 H11 N O3, overall=59.87, db=59.87, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +2.883 + 169.0743 2.883 59.87 (170.0816, 3575.17)(171.0824, 738.57)(339.1545, 941.3) FindByMolecularFeature C8 H11 N O3 2 HMDB04817 5-Hydroxyectoine +7.6464996 5-Hydroxyectoine [ C6 H10 N2 O3, overall=78.22, db=78.22, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine +7.6464996 + 158.0694 7.6464996 78.22 C16432 (159.0765, 3084.6)(176.1032, 10206.84)(177.1087, 924.18) FindByMolecularFeature C6 H10 N2 O3 2 5-Hydroxymethylcimetidine 5-Hydroxymethylcimetidine [ C10 H16 N6 O S, overall=52.81, db=52.81, CAS ID=59359-50-1, METLIN ID=1756 ] 59359-50-1 5-Hydroxymethylcimetidine + 285.1384 1.1695 52.81 (286.1457, 3145.59)(287.1481, 1437.18) FindByMolecularFeature C10 H16 N6 O S 2 5-Methylthiopentanaldoxime 5-Methylthiopentanaldoxime [ C6 H13 N O S, overall=72.01, db=72.01, CAS ID=, KEGG ID=C17245, METLIN ID=64513 ] 5-Methylthiopentanaldoxime + 169.0563 8.0755005 72.01 C17245 (170.0636, 49768.71)(171.0663, 4779.7)(172.0598, 2580.64) FindByMolecularFeature C6 H13 N O S 2 5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] 5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] [ C16 H16 N2 O4, overall=55.68, db=55.68, CAS ID=107254-86-4, KEGG ID=C13705, METLIN ID=44306 ] 107254-86-4 5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb] + 300.1114 2.9345 55.68 C13705 (301.1187, 3110.28)(302.1187, 1063.94) FindByMolecularFeature C16 H16 N2 O4 2 5-trans U-44069 5-trans U-44069 [ C21 H34 O4, overall=43.58, db=43.58, METLIN ID=45679 ] 5-trans U-44069 + 367.2724 1.12 43.58 (368.2796, 2368.89)(369.2695, 736.13) FindByMolecularFeature C21 H34 O4 2 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone [ C15 H15 N O2, overall=67.10, db=67.10, KEGG ID=C14902, METLIN ID=70404 ] 6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone + 258.1376 1.1984999 67.1 C14902 (259.1448, 5970.55)(260.1482, 1222.36)(261.1473, 1223.06) FindByMolecularFeature C15 H15 N O2 2 6?-Hydroxy-castasterone 6?-Hydroxy-castasterone [ C28 H50 O5, overall=52.53, db=52.53, CAS ID=, KEGG ID=C15803, METLIN ID=64141 ] 6?-Hydroxy-castasterone + 483.3898 1.0834999 52.53 C15803 (484.3972, 2194.95)(485.4032, 1104.59) FindByMolecularFeature C28 H50 O5 2 614.7067@8.252 614.7067@8.252 + 614.7067 8.252 (615.714, 5833.87)(616.7174, 1603.85) FindByMolecularFeature 2 628.3781@6.9515 628.3781@6.9515 + 628.3781 6.9515 (629.3854, 13012.43)(630.3881, 306.96)(631.3744, 623.71) FindByMolecularFeature 2 661.5998@3.6525002 661.5998@3.6525002 + 661.5998 3.6525002 (662.6085, 1227.08)(663.6117, 675.83)(664.6232, 1197.21) FindByMolecularFeature 2 693.9164@7.502 693.9164@7.502 + 693.9164 7.502 (694.9237, 5168.37)(695.931, 3761.83) FindByMolecularFeature 2 6-Benzylaminopurine 6-Benzylaminopurine [ C12 H11 N5, overall=76.00, db=76.00, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine + 242.1269 7.328 76 C11263 (243.1341, 6227.37)(244.1376, 1253.69) FindByMolecularFeature C12 H11 N5 2 6-bromo-5,9-hexacosadienoic acid 6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=53.01, db=53.01, Lipid ID=LMFA01090016, METLIN ID=74834 ] 6-bromo-5,9-hexacosadienoic acid + 470.2778 3.817 53.01 (471.2851, 4113.65)(472.2875, 1250.33) FindByMolecularFeature C26 H47 Br O2 2 LMFA01090016 6-bromo-5,9-hexacosadienoic acid +4.4300003 6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=54.19, db=54.19, Lipid ID=LMFA01090016, METLIN ID=74834 ] 6-bromo-5,9-hexacosadienoic acid +4.4300003 + 470.2776 4.4300003 54.19 (471.2849, 7527.05)(472.2879, 2651.02) FindByMolecularFeature C26 H47 Br O2 2 LMFA01090016 6-Dimethylaminopurine +6.2795 6-Dimethylaminopurine [ C7 H9 N5, overall=45.35, db=45.35, CAS ID=938-55-6, KEGG ID=, METLIN ID=5460, HMP ID=HMDB00473 ] 938-55-6 6-Dimethylaminopurine +6.2795 + 163.0849 6.2795 45.35 (186.0746, 2548.31)(164.0922, 3907.12)(165.1027, 1148.84) FindByMolecularFeature C7 H9 N5 2 HMDB00473 6E-Dodecen-1-ol +4.278 6E-Dodecen-1-ol [ C12 H24 O, overall=86.38, db=86.38, Lipid ID=LMFA05000147, METLIN ID=46099 ] 6E-Dodecen-1-ol +4.278 + 201.2094 4.278 86.38 (202.2167, 16886.3)(203.22, 2624.92) FindByMolecularFeature C12 H24 O 2 LMFA05000147 6-nonenal +5.1619997 6-nonenal [ C9 H16 O, overall=80.61, db=80.61, METLIN ID=36564 ] 6-nonenal +5.1619997 + 157.1459 5.1619997 80.61 (158.1532, 5041.91)(159.1561, 691.44) FindByMolecularFeature C9 H16 O 2 6-piperazin-1-yl-Isoquinoline 6-piperazin-1-yl-Isoquinoline [ C13 H15 N3, overall=73.04, db=73.04, CAS ID=936643-77-5, METLIN ID=45047 ] 936643-77-5 6-piperazin-1-yl-Isoquinoline + 230.1529 8.2435 73.04 (231.1601, 4130.08)(232.1635, 1007.47) FindByMolecularFeature C13 H15 N3 2 7(Z)-Tricosene 7(Z)-Tricosene [ C23 H46, overall=84.59, db=84.59, CAS ID=52078-42-9, METLIN ID=64890 ] 52078-42-9 7(Z)-Tricosene + 339.3862 4.024 84.59 (340.3935, 4652.81)(341.3967, 1212.04) FindByMolecularFeature C23 H46 2 7,12-Dimethylbenz[a]anthracene 7,12-Dimethylbenz[a]anthracene [ C20 H16, overall=82.92, db=82.92, CAS ID=57-97-6, KEGG ID=C19488, METLIN ID=73182 ] 57-97-6 7,12-Dimethylbenz[a]anthracene + 256.1246 5.2095 82.92 C19488 (257.1319, 3809.42)(258.1347, 723.39) FindByMolecularFeature C20 H16 2 7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester 7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester [ C28 H40 O10, overall=49.50, db=49.50, CAS ID=, METLIN ID=43840 ] 7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester + 558.2491 6.2335 49.5 (559.2554, 4758.42)(560.2607, 1431.87) FindByMolecularFeature C28 H40 O10 2 752.7892@9.1935005 752.7892@9.1935005 + 752.7892 9.1935005 (753.7955, 3156.74)(754.8019, 987.75) FindByMolecularFeature 2 766.5736@1.05 766.5736@1.05 + 766.5736 1.05 (767.5809, 2857.12)(768.5848, 2094.83) FindByMolecularFeature 2 772.2677@1.015 772.2677@1.015 + 772.2677 1.015 (773.275, 3073.95)(774.2707, 2782.77)(775.269, 1380.81) FindByMolecularFeature 2 789.6478@1.018 789.6478@1.018 + 789.6478 1.018 (790.655, 1971.02)(791.6572, 1184.68)(792.67, 5650.36)(793.6747, 2739.13)(794.6854, 4474.17) FindByMolecularFeature 2 7a-Ethynylestradiol 3-glucuronide 7a-Ethynylestradiol 3-glucuronide [ C26 H32 O8, overall=87.13, db=87.13, CAS ID=60134-76-1, METLIN ID=1162 ] 60134-76-1 7a-Ethynylestradiol 3-glucuronide + 472.2098 1.26 87.13 (473.2173, 8041.73)(474.2199, 2877.71)(475.2279, 720.89) FindByMolecularFeature C26 H32 O8 2 7a-Ethynylestradiol 3-glucuronide +1.4805 7a-Ethynylestradiol 3-glucuronide [ C26 H32 O8, overall=65.54, db=65.54, CAS ID=60134-76-1, METLIN ID=1162 ] 60134-76-1 7a-Ethynylestradiol 3-glucuronide +1.4805 + 472.2099 1.4805 65.54 (473.2172, 4609.88)(474.2198, 1913.31) FindByMolecularFeature C26 H32 O8 2 7-Deacetylkhivorin 7-Deacetylkhivorin [ C30 H40 O9, overall=76.58, db=76.58, CAS ID=, METLIN ID=43656 ] 7-Deacetylkhivorin + 561.2934 1.4595001 76.58 (562.3007, 4883.83)(563.3042, 1428.68) FindByMolecularFeature C30 H40 O9 2 7H-Dibenzo[c,g]carbazole +7.6464996 7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=71.47, db=71.47, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ] 194-59-2 7H-Dibenzo[c,g]carbazole +7.6464996 + 284.1304 7.6464996 71.47 C19221 (285.1381, 7232.28)(286.1412, 1530.48)(287.1385, 799.76) FindByMolecularFeature C20 H13 N 2 7-Hydroxytrifluoperazine glucuronide 7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, overall=58.49, db=58.49, CAS ID=, METLIN ID=2935 ] 7-Hydroxytrifluoperazine glucuronide + 616.2209 1.9035 58.49 (617.2282, 5849.62)(618.23, 3085.02)(619.2338, 1151.38) FindByMolecularFeature C27 H32 F3 N3 O7 S 2 7-Hydroxytrifluoperazine glucuronide +2.5405002 7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, overall=47.71, db=47.71, CAS ID=, METLIN ID=2935 ] 7-Hydroxytrifluoperazine glucuronide +2.5405002 + 616.2209 2.5405002 47.71 (617.2285, 3525.44)(618.2314, 1492.41) FindByMolecularFeature C27 H32 F3 N3 O7 S 2 7-Hydroxytrifluoperazine glucuronide +3.257 7-Hydroxytrifluoperazine glucuronide [ C27 H32 F3 N3 O7 S, overall=70.10, db=70.10, CAS ID=, METLIN ID=2935 ] 7-Hydroxytrifluoperazine glucuronide +3.257 + 616.2215 3.257 70.1 (617.2288, 5166.1)(618.2321, 1958.37)(619.2339, 564.34) FindByMolecularFeature C27 H32 F3 N3 O7 S 2 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran [ C20 H22 O3, overall=54.50, db=54.50, KEGG ID=C15060, METLIN ID=70554 ] 7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyran + 310.1542 1.6315 54.5 C15060 (333.1411, 1042.86)(311.1617, 4642.13)(312.1644, 1239.73)(313.1719, 1031.76) FindByMolecularFeature C20 H22 O3 2 7-Methylxanthine +3.2965002 7-Methylxanthine [ C6 H6 N4 O2, overall=56.52, db=56.52, CAS ID=552-62-5, KEGG ID=C16353, METLIN ID=58075, HMP ID=HMDB01991 ] 552-62-5 7-Methylxanthine +3.2965002 + 166.0494 3.2965002 56.52 C16353 (189.0385, 893.59)(167.0567, 4303.71)(168.0662, 663.73) FindByMolecularFeature C6 H6 N4 O2 2 HMDB01991 7-Oxoheptanoic acid +8.1285 7-Oxoheptanoic acid [ C7 H12 O3, overall=74.29, db=74.29, KEGG ID=C16590, METLIN ID=71248 ] 7-Oxoheptanoic acid +8.1285 + 161.1061 8.1285 74.29 C16590 (162.1134, 6723.0)(163.1178, 790.33) FindByMolecularFeature C7 H12 O3 2 8,9-dihydroxy-5,11,14-eicosatrienoic acid +1.143 8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=43.77, db=43.77, METLIN ID=36274 ] 8,9-dihydroxy-5,11,14-eicosatrienoic acid +1.143 + 355.274 1.143 43.77 (356.2812, 15103.97)(357.2868, 6761.92)(358.2915, 2533.48) FindByMolecularFeature C20 H34 O4 2 819.1613@1.017 819.1613@1.017 + 819.1613 1.017 (820.1686, 6555.78)(821.1698, 5237.9)(822.1662, 4831.93) FindByMolecularFeature 2 844.6049@1.6955 844.6049@1.6955 + 844.6049 1.6955 (845.6122, 1861.12)(846.6153, 1495.94) FindByMolecularFeature 2 844.8393@5.696 844.8393@5.696 + 844.8393 5.696 (845.846, 2495.04)(846.8478, 878.66) FindByMolecularFeature 2 846.285@1.0165 846.285@1.0165 + 846.285 1.0165 (847.2922, 1594.85)(848.2873, 1325.11)(849.2852, 992.91) FindByMolecularFeature 2 895.7485@1.0485001 895.7485@1.0485001 + 895.7485 1.0485001 (896.7558, 1314.19)(897.7585, 879.52)(898.7708, 1225.0) FindByMolecularFeature 2 8E,10E-Pentadecadienyl acetate 8E,10E-Pentadecadienyl acetate [ C17 H30 O2, overall=51.48, db=51.48, Lipid ID=LMFA05000382, METLIN ID=46333 ] 8E,10E-Pentadecadienyl acetate + 266.2245 1.1205 51.48 (267.2318, 4999.48)(268.232, 1822.64) FindByMolecularFeature C17 H30 O2 2 LMFA05000382 8E-Heptadecenedioic acid 8E-Heptadecenedioic acid [ C17 H30 O4, overall=39.28, db=39.28, Lipid ID=LMFA01170053, METLIN ID=74925 ] 8E-Heptadecenedioic acid + 298.2151 1.123 39.28 (321.2049, 2907.94)(322.1981, 1302.93)(299.2203, 1622.81) FindByMolecularFeature C17 H30 O4 2 LMFA01170053 8-Prenyllepidissipyrone 8-Prenyllepidissipyrone [ C29 H30 O7, overall=40.47, db=40.47, Lipid ID=LMPK12140213, METLIN ID=52702 ] 8-Prenyllepidissipyrone + 507.2287 1.8415 40.47 (508.236, 2521.04)(509.2401, 1780.54) FindByMolecularFeature C29 H30 O7 2 LMPK12140213 8-tridecynoic acid +1.129 8-tridecynoic acid [ C13 H22 O2, overall=55.19, db=55.19, METLIN ID=35255 ] 8-tridecynoic acid +1.129 + 210.1623 1.129 55.19 (211.1696, 6971.61)(212.1653, 1698.22)(228.1975, 1260.78)(421.3337, 1076.88) FindByMolecularFeature C13 H22 O2 2 9,11-Octadecadiynoic acid, 8-oxo- 9,11-Octadecadiynoic acid, 8-oxo- [ C18 H26 O3, overall=85.25, db=85.25, Lipid ID=LMFA01060163, METLIN ID=74795 ] 9,11-Octadecadiynoic acid, 8-oxo- + 290.1881 1.3915 85.25 (291.1953, 6673.97)(292.1985, 1400.97) FindByMolecularFeature C18 H26 O3 2 LMFA01060163 9,12-dioxo-dodecanoic acid +1.174 9,12-dioxo-dodecanoic acid [ C12 H20 O4, overall=58.17, db=58.17, Lipid ID=LMFA01060092, METLIN ID=74730 ] 9,12-dioxo-dodecanoic acid +1.174 + 228.1368 1.174 58.17 (251.1267, 2601.0)(252.1247, 511.99)(229.144, 12107.2)(230.1452, 3363.22)(246.1705, 5410.37)(457.2828, 599.36) FindByMolecularFeature C12 H20 O4 2 LMFA01060092 921.2929@1.0125 921.2929@1.0125 + 921.2929 1.0125 (922.3002, 1414.61)(923.2981, 1084.75)(924.2721, 5519.0) FindByMolecularFeature 2 946.82@5.704 946.82@5.704 + 946.82 5.704 (947.8299, 2424.42)(948.8285, 795.25) FindByMolecularFeature 2 980.2711@1.027 980.2711@1.027 + 980.2711 1.027 (1003.265, 823.64)(981.2781, 6547.36)(982.2746, 7078.09)(983.2739, 4615.08) FindByMolecularFeature 2 9-amino-nonanoic acid +4.45 9-amino-nonanoic acid [ C9 H19 N O2, overall=69.16, db=69.16, Lipid ID=LMFA01100010, METLIN ID=74863 ] 9-amino-nonanoic acid +4.45 + 173.1414 4.45 69.16 (174.1487, 3589.26)(175.1502, 645.68) FindByMolecularFeature C9 H19 N O2 2 LMFA01100010 9-Nitrooleate 9-Nitrooleate [ C18 H33 N O4, overall=81.73, db=81.73, CAS ID=875685-44-2, METLIN ID=44827 ] 875685-44-2 9-Nitrooleate + 344.2675 5.8315 81.73 (345.2748, 4396.63)(346.2781, 1079.17) FindByMolecularFeature C18 H33 N O4 2 9-O-Demethyl-2alpha-hydroxyhomolycorine +3.184 9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=72.98, db=72.98, KEGG ID=C12239, METLIN ID=69386 ] 9-O-Demethyl-2alpha-hydroxyhomolycorine +3.184 + 317.1244 3.184 72.98 C12239 (340.1142, 1811.79)(318.1316, 6050.58)(319.1345, 1173.14) FindByMolecularFeature C17 H19 N O5 2 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +1.2165 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, overall=43.88, db=43.88, METLIN ID=36018 ] 9S,10S,11R-trihydroxy-12Z-octadecenoic acid +1.2165 + 330.2402 1.2165 43.88 (353.2318, 764.46)(331.2468, 3556.0)(348.2715, 1021.25) FindByMolecularFeature C18 H34 O5 2 9-undecynoic acid +1.155 9-undecynoic acid [ C11 H18 O2, overall=86.73, db=86.73, METLIN ID=35271 ] 9-undecynoic acid +1.155 + 199.1573 1.155 86.73 (200.1646, 10235.34)(201.1674, 1402.44) FindByMolecularFeature C11 H18 O2 2 A 80987 +1.0995 A 80987 [ C37 H43 N5 O6, overall=84.31, db=84.31, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 +1.0995 + 653.3243 1.0995 84.31 C15661 (654.3316, 8985.97)(655.3352, 3936.59)(656.3388, 1143.19) FindByMolecularFeature C37 H43 N5 O6 2 a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol [ C11 H17 N O2, overall=68.18, db=68.18, CAS ID=18300-93-1, METLIN ID=2016 ] 18300-93-1 a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol + 195.1261 6.685 68.18 (196.1336, 8742.68)(197.1371, 2014.28)(213.1593, 1134.48) FindByMolecularFeature C11 H17 N O2 2 Acarbose (M8) Acarbose (M8) [ C12 H23 N O9, overall=70.98, db=70.98, CAS ID=, METLIN ID=766 ] Acarbose (M8) + 325.1372 2.363 70.98 (326.1452, 5459.8)(327.1471, 1178.31) FindByMolecularFeature C12 H23 N O9 2 Acexamic Acid +7.4985 Acexamic Acid [ C8 H15 N O3, overall=68.48, db=68.48, CAS ID=57-08-9, METLIN ID=44105 ] 57-08-9 Acexamic Acid +7.4985 + 190.1318 7.4985 68.48 (191.1391, 4730.39)(192.1409, 893.94) FindByMolecularFeature C8 H15 N O3 2 Actinidine Actinidine [ C10 H13 N, overall=74.32, db=74.32, CAS ID=524-03-8, KEGG ID=C09910, METLIN ID=68002 ] 524-03-8 Actinidine + 169.0853 3.8270001 74.32 C09910 (170.0926, 7350.11)(171.1014, 831.57) FindByMolecularFeature C10 H13 N 2 Ac-Tyr-OEt +5.34 Ac-Tyr-OEt [ C13 H17 N O4, overall=86.29, db=86.29, CAS ID=840-97-1, KEGG ID=C01657, METLIN ID=65627 ] 840-97-1 Ac-Tyr-OEt +5.34 + 251.1159 5.34 86.29 C01657 (252.1232, 12602.97)(253.1265, 1986.08) FindByMolecularFeature C13 H17 N O4 2 Agavegenin A Agavegenin A [ C28 H48 O6, overall=49.18, db=49.18, Lipid ID=LMST01080072, METLIN ID=84223 ] Agavegenin A + 502.3298 1.346 49.18 (503.3371, 1777.98)(504.3377, 1176.94) FindByMolecularFeature C28 H48 O6 2 LMST01080072 Agomelatine Agomelatine [ C15 H17 N O2, overall=63.38, db=63.38, CAS ID=138112-76-2, METLIN ID=45489 ] 138112-76-2 Agomelatine + 243.1266 4.6385 63.38 (244.1335, 4129.63)(245.1377, 1253.11) FindByMolecularFeature C15 H17 N O2 2 Ala Ile Ile Ala Ile Ile [ C15 H29 N3 O4, overall=27.91, db=27.91, METLIN ID=18363 ] Ala Ile Ile + 315.2148 6.0690002 27.91 (338.2044, 1639.3)(316.2223, 1883.05)(317.2204, 1540.1) FindByMolecularFeature C15 H29 N3 O4 2 Ala Trp Ala Ala Trp Ala [ C17 H22 N4 O4, overall=85.71, db=85.71, METLIN ID=19017 ] Ala Trp Ala + 346.1632 1.3175 85.71 (369.1527, 4709.96)(370.158, 1187.42)(347.1711, 3118.41)(364.1968, 8431.82)(365.1991, 2043.51)(366.2015, 752.25) FindByMolecularFeature C17 H22 N4 O4 2 Ala Trp Glu Ala Trp Glu [ C19 H24 N4 O6, overall=76.83, db=76.83, METLIN ID=21552 ] Ala Trp Glu + 426.1502 5.773 76.83 (427.1575, 7788.9)(428.1596, 1527.37)(429.1604, 831.78) FindByMolecularFeature C19 H24 N4 O6 2 albendazole sulfone albendazole sulfone [ C12 H15 N3 O3 S, overall=74.03, db=74.03, CAS ID=, KEGG ID=C02809, METLIN ID=794 ] albendazole sulfone + 298.1101 4.9884996 74.03 C02809 (299.1174, 4637.41)(300.1213, 776.47) FindByMolecularFeature C12 H15 N3 O3 S 2 Allopumiliotoxin 267A +5.434 Allopumiliotoxin 267A [ C16 H29 N O2, overall=76.59, db=76.59, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A +5.434 + 284.2465 5.434 76.59 C20034 (285.2538, 9608.29)(286.2571, 2460.78) FindByMolecularFeature C16 H29 N O2 2 Allopumiliotoxin 267A +5.5225 Allopumiliotoxin 267A [ C16 H29 N O2, overall=81.60, db=81.60, CAS ID=73376-38-2, KEGG ID=C20034, METLIN ID=73519 ] 73376-38-2 Allopumiliotoxin 267A +5.5225 + 284.2461 5.5225 81.6 C20034 (285.254, 3672.95)(286.258, 804.01) FindByMolecularFeature C16 H29 N O2 2 Allyl chloride Allyl chloride [ C3 H5 Cl, overall=49.93, db=49.93, CAS ID=107-05-1, KEGG ID=C19316, METLIN ID=73026 ] 107-05-1 Allyl chloride + 93.0338 7.701 49.93 C19316 (94.0412, 17339.66)(95.0483, 2254.85) FindByMolecularFeature C3 H5 Cl 2 alpha-Sanshool alpha-Sanshool [ C16 H25 N O, overall=74.43, db=74.43, CAS ID=504-97-2, KEGG ID=C17091, METLIN ID=71552 ] 504-97-2 alpha-Sanshool + 269.1742 3.824 74.43 C17091 (270.1819, 3876.63)(271.1846, 929.23) FindByMolecularFeature C16 H25 N O 2 Alpinine Alpinine [ C23 H29 N O6, overall=66.17, db=66.17, CAS ID=14028-90-1, KEGG ID=C09331, METLIN ID=67607 ] 14028-90-1 Alpinine + 415.1987 4.6235 66.17 C09331 (416.206, 3755.2)(417.2093, 1418.22) FindByMolecularFeature C23 H29 N O6 2 Amdinocillin Amdinocillin [ C15 H23 N3 O3 S, overall=97.75, db=97.75, CAS ID=32887-01-7, METLIN ID=942 ] 32887-01-7 Amdinocillin + 342.1724 7.736 97.75 (343.1796, 13979.07)(344.1822, 2276.41)(345.1787, 1039.13) FindByMolecularFeature C15 H23 N3 O3 S 2 aminocaproic acid +4.5415 aminocaproic acid [ C6 H13 N O2, overall=87.55, db=87.55, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ] 60-32-2 aminocaproic acid +4.5415 + 131.0947 4.5415 87.55 C02378 (132.1019, 15262.12)(133.1049, 1224.14) FindByMolecularFeature C6 H13 N O2 2 Amiprilose Amiprilose [ C14 H27 N O6, overall=31.49, db=31.49, CAS ID=56824-20-5, METLIN ID=44328 ] 56824-20-5 Amiprilose + 305.1859 1.4235001 31.49 (306.1935, 4586.07)(611.3799, 2066.85) FindByMolecularFeature C14 H27 N O6 2 Amiprilose +1.0855 Amiprilose [ C14 H27 N O6, overall=48.10, db=48.10, CAS ID=56824-20-5, METLIN ID=44328 ] 56824-20-5 Amiprilose +1.0855 + 305.1834 1.0855 48.1 (306.1906, 2222.48)(307.1913, 989.34) FindByMolecularFeature C14 H27 N O6 2 Ammodendrine +6.915 Ammodendrine [ C12 H20 N2 O, overall=49.81, db=49.81, CAS ID=494-15-5, KEGG ID=C10125, METLIN ID=68134 ] 494-15-5 Ammodendrine +6.915 + 230.1382 6.915 49.81 C10125 (231.1455, 3004.78)(232.1548, 1112.39) FindByMolecularFeature C12 H20 N2 O 2 AM-toxin I AM-toxin I [ C23 H31 N3 O6, overall=48.05, db=48.05, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ] 53193-10-5 AM-toxin I + 467.2052 1.879 48.05 C16786 (468.212, 2021.2)(469.2169, 1097.68) FindByMolecularFeature C23 H31 N3 O6 2 AM-toxin I +6.5865 AM-toxin I [ C23 H31 N3 O6, overall=79.56, db=79.56, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ] 53193-10-5 AM-toxin I +6.5865 + 462.247 6.5865 79.56 C16786 (463.2546, 4712.91)(464.2575, 1375.7) FindByMolecularFeature C23 H31 N3 O6 2 Anandamide (20:2, n-6) +1.2969999 Anandamide (20:2, n-6) [ C22 H41 N O2, overall=70.72, db=70.72, Lipid ID=LMFA08040002, METLIN ID=36738 ] Anandamide (20:2, n-6) +1.2969999 + 351.3128 1.2969999 70.72 (352.3201, 2950.43)(353.3239, 997.53) FindByMolecularFeature C22 H41 N O2 2 LMFA08040002 Angolensic Acid, Methyl Ester Angolensic Acid, Methyl Ester [ C27 H34 O7, overall=76.98, db=76.98, CAS ID=2629-14-3, METLIN ID=43664 ] 2629-14-3 Angolensic Acid, Methyl Ester + 487.2601 1.0044999 76.98 (488.2674, 12924.81)(489.271, 3741.93)(490.2713, 1289.29) FindByMolecularFeature C27 H34 O7 2 Anhalonidine +6.065 Anhalonidine [ C12 H17 N O3, overall=55.49, db=55.49, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +6.065 + 223.1216 6.065 55.49 C16704 (224.1289, 5400.28)(225.1336, 1215.78)(226.127, 2190.69) FindByMolecularFeature C12 H17 N O3 2 Ansamitocin P3 Ansamitocin P3 [ C32 H43 Cl N2 O9, overall=47.29, db=47.29, Lipid ID=LMPK04000039, KEGG ID=C12045, METLIN ID=41004 ] Ansamitocin P3 + 634.2646 1.246 47.29 C12045 (635.2711, 905.0)(636.2749, 908.07)(637.2873, 744.52) FindByMolecularFeature C32 H43 Cl N2 O9 2 LMPK04000039 Arene oxide +8.076 Arene oxide [ C6 H6 O, overall=81.01, db=81.01, KEGG ID=C01782, METLIN ID=65651 ] Arene oxide +8.076 + 94.0417 8.076 81.01 C01782 (95.0489, 13615.59)(96.0511, 1289.79) FindByMolecularFeature C6 H6 O 2 Arg Gln Arg Arg Gln Arg [ C17 H34 N10 O5, overall=58.64, db=58.64, METLIN ID=19907 ] Arg Gln Arg + 458.2722 4.29 58.64 (481.2616, 1283.32)(459.2794, 2464.4)(460.2824, 1083.25) FindByMolecularFeature C17 H34 N10 O5 2 Arg Met Cys Arg Met Cys [ C14 H28 N6 O4 S2, overall=59.17, db=59.17, METLIN ID=19611 ] Arg Met Cys + 425.1876 1.492 59.17 (426.1949, 3107.51)(427.198, 1214.51) FindByMolecularFeature C14 H28 N6 O4 S2 2 Arg Trp Trp Arg Trp Trp [ C28 H34 N8 O4, overall=60.37, db=60.37, METLIN ID=19915 ] Arg Trp Trp + 568.2494 1.2390001 60.37 (569.2571, 3156.87)(570.2594, 1304.69) FindByMolecularFeature C28 H34 N8 O4 2 Arg Trp Trp +1.241 Arg Trp Trp [ C28 H34 N8 O4, overall=69.21, db=69.21, METLIN ID=19915 ] Arg Trp Trp +1.241 + 563.294 1.241 69.21 (564.3016, 11003.53)(565.3052, 3346.29) FindByMolecularFeature C28 H34 N8 O4 2 Arg-OEt Arg-OEt [ C8 H18 N4 O2, overall=64.90, db=64.90, KEGG ID=C01404, METLIN ID=65589 ] Arg-OEt + 202.1432 8.868 64.9 C01404 (203.1505, 4669.63)(204.1554, 870.55) FindByMolecularFeature C8 H18 N4 O2 2 Asp Val Ser Asp Val Ser [ C12 H21 N3 O7, overall=50.03, db=50.03, METLIN ID=16652 ] Asp Val Ser + 336.1674 1.6345 50.03 (337.1747, 3856.32)(338.1684, 1833.93) FindByMolecularFeature C12 H21 N3 O7 2 Aspidinol Aspidinol [ C12 H16 O4, overall=52.37, db=52.37, CAS ID=519-40-4, KEGG ID=C10673, METLIN ID=68482 ] 519-40-4 Aspidinol + 224.1052 1.521 52.37 C10673 (225.1125, 3184.55)(226.1131, 1096.0) FindByMolecularFeature C12 H16 O4 2 Atraton +6.509 Atraton [ C9 H17 N5 O, overall=70.32, db=70.32, CAS ID=1610-17-9, KEGG ID=C19098, METLIN ID=72840 ] 1610-17-9 Atraton +6.509 + 233.1266 6.509 70.32 C19098 (234.134, 5953.99)(235.1367, 1027.43) FindByMolecularFeature C9 H17 N5 O 2 Auriculasin Auriculasin [ C25 H24 O6, overall=46.72, db=46.72, Lipid ID=LMPK12050247, METLIN ID=47754 ] Auriculasin + 442.1428 1.433 46.72 (443.1501, 2646.12)(444.1519, 1027.46) FindByMolecularFeature C25 H24 O6 2 LMPK12050247 Avermectin A1a monosaccharide +7.5135 Avermectin A1a monosaccharide [ C42 H62 O11, overall=63.83, db=63.83, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +7.5135 + 759.4541 7.5135 63.83 C11982 (760.4614, 6406.67)(761.464, 2608.09) FindByMolecularFeature C42 H62 O11 2 Barbital Barbital [ C8 H12 N2 O3, overall=66.72, db=66.72, CAS ID=57-44-3, METLIN ID=492 ] 57-44-3 Barbital + 184.0851 2.036 66.72 (185.0922, 4198.34)(186.0879, 631.73) FindByMolecularFeature C8 H12 N2 O3 2 Barbital +2.3965 Barbital [ C8 H12 N2 O3, overall=58.06, db=58.06, CAS ID=57-44-3, METLIN ID=492 ] 57-44-3 Barbital +2.3965 + 184.0845 2.3965 58.06 (185.0935, 3144.4)(186.0876, 647.8) FindByMolecularFeature C8 H12 N2 O3 2 Barbital +7.302 Barbital [ C8 H12 N2 O3, overall=82.83, db=82.83, CAS ID=57-44-3, METLIN ID=492 ] 57-44-3 Barbital +7.302 + 184.0849 7.302 82.83 (185.0921, 21109.04)(186.0961, 2619.63) FindByMolecularFeature C8 H12 N2 O3 2 Benazepril Benazepril [ C24 H28 N2 O5, overall=75.14, db=75.14, CAS ID=86541-75-5, KEGG ID=C06843, METLIN ID=1256 ] 86541-75-5 Benazepril + 424.1997 1.6545 75.14 C06843 (425.207, 5052.28)(426.2112, 1669.57) FindByMolecularFeature C24 H28 N2 O5 2 Benzyl chloride Benzyl chloride [ C7 H7 Cl, overall=62.46, db=62.46, CAS ID=100-44-7, KEGG ID=C19167, METLIN ID=72902 ] 100-44-7 Benzyl chloride + 143.0514 7.701 62.46 C19167 (144.0587, 15364.9)(145.0613, 1646.9)(146.0542, 925.27) FindByMolecularFeature C7 H7 Cl 2 Benzylbutylphthalate Benzylbutylphthalate [ C19 H20 O4, overall=75.70, db=75.70, CAS ID=85-68-7, KEGG ID=C14211, METLIN ID=44515 ] 85-68-7 Benzylbutylphthalate + 312.1363 1.0625 75.7 C14211 (313.1431, 3094.04)(314.1469, 865.93) FindByMolecularFeature C19 H20 O4 2 Benzyloxyphenylisoserine Methylester +1.994 Benzyloxyphenylisoserine Methylester [ C17 H17 N O4, overall=60.12, db=60.12, CAS ID=32981-85-4, METLIN ID=73564 ] 32981-85-4 Benzyloxyphenylisoserine Methylester +1.994 + 316.1426 1.994 60.12 (317.1501, 2530.1)(318.1531, 1022.3) FindByMolecularFeature C17 H17 N O4 2 Bestatin +7.646 Bestatin [ C16 H24 N2 O4, overall=81.03, db=81.03, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +7.646 + 308.1736 7.646 81.03 C00732 (309.1809, 9201.69)(310.184, 2259.44)(311.1853, 1134.85) FindByMolecularFeature C16 H24 N2 O4 2 Bestatin +8.5805 Bestatin [ C16 H24 N2 O4, overall=95.86, db=95.86, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +8.5805 + 308.1736 8.5805 95.86 C00732 (309.1809, 11735.81)(310.1839, 2368.2)(311.1859, 715.29) FindByMolecularFeature C16 H24 N2 O4 2 b-Glucose b-Glucose [ C6 H12 O6, overall=54.39, db=54.39, CAS ID=492-61-5, KEGG ID=C00221, METLIN ID=3755, HMP ID=HMDB00516 ] 492-61-5 b-Glucose + 197.0902 2.759 54.39 C00221 (198.0975, 5401.33)(199.1086, 657.22)(200.0949, 930.22) FindByMolecularFeature C6 H12 O6 2 HMDB00516 Bifenazate +2.097 Bifenazate [ C17 H20 N2 O3, overall=60.62, db=60.62, CAS ID=149877-41-8, KEGG ID=C18589, METLIN ID=72390 ] 149877-41-8 Bifenazate +2.097 + 300.1481 2.097 60.62 C18589 (301.1554, 4530.2)(302.1592, 1591.66) FindByMolecularFeature C17 H20 N2 O3 2 Bikhaconitine Bikhaconitine [ C36 H51 N O11, overall=56.65, db=56.65, CAS ID=6078-26-8, KEGG ID=C08664, METLIN ID=67099 ] 6078-26-8 Bikhaconitine + 690.3693 1.133 56.65 C08664 (691.3766, 4390.74)(692.3807, 1344.3) FindByMolecularFeature C36 H51 N O11 2 BILA 2185BS BILA 2185BS [ C35 H46 N4 O4 S, overall=84.60, db=84.60, CAS ID=154612-58-5, KEGG ID=C15657, METLIN ID=71001 ] 154612-58-5 BILA 2185BS + 635.352 1.205 84.6 C15657 (636.3593, 12539.63)(637.362, 4302.2)(638.3667, 899.04) FindByMolecularFeature C35 H46 N4 O4 S 2 Bioresmethrin Bioresmethrin [ C22 H26 O3, overall=66.14, db=66.14, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ] 28434-01-7 Bioresmethrin + 360.1687 1.255 66.14 C16810 (361.176, 4190.68)(362.1809, 1417.31) FindByMolecularFeature C22 H26 O3 2 Bioresmethrin +6.0765 Bioresmethrin [ C22 H26 O3, overall=60.32, db=60.32, CAS ID=28434-01-7, KEGG ID=C16810, METLIN ID=71360 ] 28434-01-7 Bioresmethrin +6.0765 + 360.1684 6.0765 60.32 C16810 (361.1752, 4425.22)(362.18, 687.03)(363.1865, 550.3) FindByMolecularFeature C22 H26 O3 2 bis(4-fluorophenyl)-Methanone bis(4-fluorophenyl)-Methanone [ C13 H8 F2 O, overall=62.04, db=62.04, CAS ID=345-92-6, METLIN ID=2735 ] 345-92-6 bis(4-fluorophenyl)-Methanone + 235.078 7.7 62.04 (236.0854, 5304.16)(237.0889, 659.99) FindByMolecularFeature C13 H8 F2 O 2 B-Octylglucoside +1.194 B-Octylglucoside [ C14 H28 O6, overall=57.31, db=57.31, CAS ID=29836-26-8, METLIN ID=24055 ] 29836-26-8 B-Octylglucoside +1.194 + 309.2166 1.194 57.31 (310.2239, 7799.36)(311.2231, 3100.03)(312.2252, 799.03) FindByMolecularFeature C14 H28 O6 2 Bufotalin Bufotalin [ C26 H36 O6, overall=99.39, db=99.39, CAS ID=471-95-4, KEGG ID=C16923, METLIN ID=71435 ] 471-95-4 Bufotalin + 444.2509 1.9035001 99.39 C16923 (445.2582, 24744.4)(446.2619, 7331.3)(447.2654, 1390.19) FindByMolecularFeature C26 H36 O6 2 Bufotalin +3.264 Bufotalin [ C26 H36 O6, overall=80.04, db=80.04, CAS ID=471-95-4, KEGG ID=C16923, METLIN ID=71435 ] 471-95-4 Bufotalin +3.264 + 444.2506 3.264 80.04 C16923 (445.2579, 3407.34)(446.2622, 888.24) FindByMolecularFeature C26 H36 O6 2 Butralin +6.9285 Butralin [ C14 H21 N3 O4, overall=79.29, db=79.29, CAS ID=33629-47-9, KEGG ID=C18582, METLIN ID=72384 ] 33629-47-9 Butralin +6.9285 + 312.1797 6.9285 79.29 C18582 (313.187, 3730.16)(314.1893, 833.09) FindByMolecularFeature C14 H21 N3 O4 2 Byakangelicin Byakangelicin [ C17 H18 O7, overall=39.89, db=39.89, CAS ID=482-25-7, KEGG ID=C09141, METLIN ID=67462 ] 482-25-7 Byakangelicin + 334.1031 6.1759996 39.89 C09141 (357.0916, 1227.41)(335.1109, 1921.31) FindByMolecularFeature C17 H18 O7 2 C10 H17 N5 O3 [ C10 H17 N5 O3, overall=41.89, db=0.00, mfg=83.78 ] C10 H17 N5 O3 + 255.1324 2.8325 41.89 (256.1396, 12285.57)(257.1422, 1799.57) FindByMolecularFeature C10 H17 N5 O3 2 C10 H17 N5 O3 +2.6525 [ C10 H17 N5 O3, overall=41.42, db=0.00, mfg=82.85 ] C10 H17 N5 O3 +2.6525 + 255.1327 2.6525 41.42 (256.14, 5773.86)(257.1439, 875.25) FindByMolecularFeature C10 H17 N5 O3 2 C10 H18 N2 O S [ C10 H18 N2 O S, overall=49.09, db=0.00, mfg=98.17 ] C10 H18 N2 O S + 214.1144 8.0765 49.09 (215.1217, 233134.53)(216.1246, 25773.28)(217.1194, 11472.68)(218.126, 1478.05) FindByMolecularFeature C10 H18 N2 O S 2 C10 H19 N5 O2 [ C10 H19 N5 O2, overall=43.46, db=0.00, mfg=86.92 ] C10 H19 N5 O2 + 241.1541 9.046499 43.46 (242.1614, 19545.82)(243.1643, 2551.13) FindByMolecularFeature C10 H19 N5 O2 2 C10 H24 N6 O [ C10 H24 N6 O, overall=39.44, db=0.00, mfg=78.88 ] C10 H24 N6 O + 244.2005 1.3305 39.44 (245.2078, 7367.9)(246.2099, 1361.25) FindByMolecularFeature C10 H24 N6 O 2 C11 H15 N2 O S [ C11 H15 N2 O S, overall=41.42, db=0.00, mfg=82.83 ] C11 H15 N2 O S + 223.0907 7.7025003 41.42 (224.098, 19103.42)(225.1022, 3318.16)(226.1019, 1372.71) FindByMolecularFeature C11 H15 N2 O S 2 C11 H15 N3 O4 S [ C11 H15 N3 O4 S, overall=49.37, db=0.00, mfg=98.74 ] C11 H15 N3 O4 S + 285.0786 6.2745 49.37 (308.0672, 1480.41)(286.0859, 166770.75)(287.0889, 22884.84)(288.0849, 8123.68)(289.0855, 842.54) FindByMolecularFeature C11 H15 N3 O4 S 2 C11 H20 N2 O3 S [ C11 H20 N2 O3 S, overall=46.73, db=0.00, mfg=93.46 ] C11 H20 N2 O3 S + 260.1202 1.824 46.73 (261.1275, 8007.49)(262.1309, 1286.64)(263.1246, 706.29) FindByMolecularFeature C11 H20 N2 O3 S 2 C11 H22 N4 O3 [ C11 H22 N4 O3, overall=38.82, db=0.00, mfg=77.64 ] C11 H22 N4 O3 + 258.1692 6.7644997 38.82 (259.1765, 14726.87)(260.1811, 2651.97) FindByMolecularFeature C11 H22 N4 O3 2 C11 H25 N [ C11 H25 N, overall=41.17, db=0.00, mfg=82.35 ] C11 H25 N + 171.1984 4.37 41.17 (172.2057, 6720.27)(173.2084, 1103.85) FindByMolecularFeature C11 H25 N 2 C11 H9 N [ C11 H9 N, overall=23.51, db=0.00, mfg=47.02 ] C11 H9 N + 155.0738 7.7384996 23.51 (156.0811, 3177.67)(311.1538, 2025.03) FindByMolecularFeature C11 H9 N 2 C12 H15 N4 [ C12 H15 N4, overall=23.03, db=0.00, mfg=46.06 ] C12 H15 N4 + 215.1273 6.275 23.03 (216.1346, 2508.12)(217.1363, 587.62)(218.1386, 1539.75)(233.1641, 907.06) FindByMolecularFeature C12 H15 N4 2 C12 H18 [ C12 H18, overall=42.02, db=0.00, mfg=84.04 ] C12 H18 + 162.1403 1.1425 42.02 (163.1476, 5468.13)(164.1513, 872.23)(180.1743, 721.12) FindByMolecularFeature C12 H18 2 C12 H19 N5 [ C12 H19 N5, overall=37.21, db=0.00, mfg=74.43 ] C12 H19 N5 + 233.1629 6.27 37.21 (489.314, 5377.88)(234.1701, 8744.7)(235.1735, 1801.39) FindByMolecularFeature C12 H19 N5 2 C12 H26 N2 O S [ C12 H26 N2 O S, overall=36.05, db=0.00, mfg=72.10 ] C12 H26 N2 O S + 246.1768 9.280001 36.05 (247.184, 5138.63)(248.1854, 953.32) FindByMolecularFeature C12 H26 N2 O S 2 C12 H26 O2 S2 [ C12 H26 O2 S2, overall=46.90, db=0.00, mfg=93.79 ] C12 H26 O2 S2 + 266.1365 1.45 46.9 (267.1463, 1457.13)(284.1708, 8007.73)(285.174, 1181.11)(286.1715, 683.64) FindByMolecularFeature C12 H26 O2 S2 2 C12:4n-2,4,8,10 C12:4n-2,4,8,10 [ C12 H16 O2, overall=54.59, db=54.59, Lipid ID=LMFA01030240, METLIN ID=73915 ] C12:4n-2,4,8,10 + 192.116 1.2715 54.59 (193.1233, 6883.17)(194.1218, 1904.21)(385.2361, 1119.93) FindByMolecularFeature C12 H16 O2 2 LMFA01030240 C12:5n-1,3,5,7,9 C12:5n-1,3,5,7,9 [ C12 H14 O2, overall=63.07, db=63.07, Lipid ID=LMFA01030243, METLIN ID=73918 ] C12:5n-1,3,5,7,9 + 190.1002 1.6425 63.07 (191.1074, 4601.31)(192.1099, 1190.16) FindByMolecularFeature C12 H14 O2 2 LMFA01030243 C13 H20 N [ C13 H20 N, overall=23.45, db=0.00, mfg=46.89 ] C13 H20 N + 190.1583 1.3505 23.45 (213.1484, 1262.47)(191.1656, 2001.58) FindByMolecularFeature C13 H20 N 2 C13 H23 N3 O S [ C13 H23 N3 O S, overall=38.71, db=0.00, mfg=77.42 ] C13 H23 N3 O S + 269.1561 8.1395 38.71 (270.1635, 7735.58)(271.1658, 1323.25) FindByMolecularFeature C13 H23 N3 O S 2 C13 H28 Cl2 N6 O5 S [ C13 H28 Cl2 N6 O5 S, overall=23.81, db=0.00, mfg=47.62 ] C13 H28 Cl2 N6 O5 S + 450.1227 6.24 23.81 (473.1116, 2387.59)(451.1292, 1495.41) FindByMolecularFeature C13 H28 Cl2 N6 O5 S 2 C13 H28 O3 S2 +2.839 [ C13 H28 O3 S2, overall=40.69, db=0.00, mfg=81.38 ] C13 H28 O3 S2 +2.839 + 296.1477 2.839 40.69 (319.137, 4662.94)(320.14, 966.32)(297.1549, 5358.13)(298.161, 1016.97)(299.1573, 591.57)(314.1814, 2364.28) FindByMolecularFeature C13 H28 O3 S2 2 C13 H29 N +4.2725 [ C13 H29 N, overall=43.35, db=0.00, mfg=86.70 ] C13 H29 N +4.2725 + 199.2301 4.2725 43.35 (200.2374, 42539.23)(201.2406, 7004.07) FindByMolecularFeature C13 H29 N 2 C14 H11 N2 O [ C14 H11 N2 O, overall=33.77, db=0.00, mfg=67.54 ] C14 H11 N2 O + 223.0881 7.472 33.77 (224.0954, 4376.33)(225.099, 1097.27) FindByMolecularFeature C14 H11 N2 O 2 C14 H21 N8 O [ C14 H21 N8 O, overall=41.73, db=0.00, mfg=83.46 ] C14 H21 N8 O + 317.1837 7.0334997 41.73 (318.191, 8116.3)(319.1931, 1777.62) FindByMolecularFeature C14 H21 N8 O 2 C14 H23 O2 S [ C14 H23 O2 S, overall=40.59, db=0.00, mfg=81.18 ] C14 H23 O2 S + 255.1412 6.908 40.59 (256.1484, 5539.32)(257.1504, 1090.15)(258.1488, 763.68) FindByMolecularFeature C14 H23 O2 S 2 C14 H25 N5 O3 [ C14 H25 N5 O3, overall=35.88, db=0.00, mfg=71.76 ] C14 H25 N5 O3 + 311.1953 6.6495 35.88 (312.2026, 4862.0)(313.2078, 1171.93) FindByMolecularFeature C14 H25 N5 O3 2 C14 H25 N5 O3 +7.276 [ C14 H25 N5 O3, overall=41.68, db=0.00, mfg=83.35 ] C14 H25 N5 O3 +7.276 + 311.1954 7.276 41.68 (312.2029, 8092.76)(313.2065, 1634.72) FindByMolecularFeature C14 H25 N5 O3 2 C14 H26 Cl O4 [ C14 H26 Cl O4, overall=23.75, db=0.00, mfg=47.50 ] C14 H26 Cl O4 + 293.1481 1.0934999 23.75 (294.1554, 8258.75)(295.1551, 3954.46)(311.1856, 1898.31) FindByMolecularFeature C14 H26 Cl O4 2 C14 H27 N5 [ C14 H27 N5, overall=23.09, db=0.00, mfg=46.18 ] C14 H27 N5 + 265.2221 1.167 23.09 (288.2165, 1215.21)(266.2288, 2066.43)(267.2334, 944.55) FindByMolecularFeature C14 H27 N5 2 C14 H30 O3 +1.168 [ C14 H30 O3, overall=29.95, db=0.00, mfg=59.91 ] C14 H30 O3 +1.168 + 246.22 1.168 29.95 (269.2091, 1452.91)(247.2273, 2025.6)(248.2316, 634.54) FindByMolecularFeature C14 H30 O3 2 C14 H30 O8 [ C14 H30 O8, overall=49.85, db=0.00, mfg=99.70 ] C14 H30 O8 + 326.1942 3.25 49.85 (327.2013, 11681.11)(328.2042, 2078.05)(344.2281, 113062.05)(345.2313, 18953.78)(346.2338, 3575.25) FindByMolecularFeature C14 H30 O8 2 C14 H32 N4 O2 [ C14 H32 N4 O2, overall=42.75, db=0.00, mfg=85.49 ] C14 H32 N4 O2 + 288.2522 6.3155003 42.75 (311.2414, 2238.2)(289.2595, 7929.34)(290.2624, 1500.33) FindByMolecularFeature C14 H32 N4 O2 2 C14:5n-1,3,5,7,9 C14:5n-1,3,5,7,9 [ C14 H18 O2, overall=75.26, db=75.26, Lipid ID=LMFA01030258, METLIN ID=73933 ] C14:5n-1,3,5,7,9 + 218.1295 6.4165 75.26 (219.1368, 5711.88)(220.1401, 1162.24) FindByMolecularFeature C14 H18 O2 2 LMFA01030258 C15 H11 N2 [ C15 H11 N2, overall=38.07, db=0.00, mfg=76.13 ] C15 H11 N2 + 219.0935 3.113 38.07 (220.1008, 5010.24)(221.0994, 832.55) FindByMolecularFeature C15 H11 N2 2 C15 H21 N9 [ C15 H21 N9, overall=40.22, db=0.00, mfg=80.44 ] C15 H21 N9 + 327.1906 6.801 40.22 (328.1982, 2891.44)(329.2027, 599.43) FindByMolecularFeature C15 H21 N9 2 C15 H24 N4 O [ C15 H24 N4 O, overall=36.82, db=0.00, mfg=73.64 ] C15 H24 N4 O + 276.1948 1.6489999 36.82 (299.184, 3225.36)(277.2017, 3561.26)(278.2065, 876.88) FindByMolecularFeature C15 H24 N4 O 2 C15 H32 N2 O2 [ C15 H32 N2 O2, overall=43.14, db=0.00, mfg=86.28 ] C15 H32 N2 O2 + 272.2465 6.4160004 43.14 (273.2538, 9113.62)(274.2568, 1428.26) FindByMolecularFeature C15 H32 N2 O2 2 C15 H32 N4 O2 [ C15 H32 N4 O2, overall=38.04, db=0.00, mfg=76.09 ] C15 H32 N4 O2 + 300.2526 9.138 38.04 (301.2599, 5983.95)(302.2632, 1523.26) FindByMolecularFeature C15 H32 N4 O2 2 C15 H5 N3 O [ C15 H5 N3 O, overall=32.35, db=0.00, mfg=64.70 ] C15 H5 N3 O + 243.0419 1.5780001 32.35 (244.0492, 2214.57)(245.0532, 608.59)(261.0757, 715.09) FindByMolecularFeature C15 H5 N3 O 2 C15 H8 Cl N3 O [ C15 H8 Cl N3 O, overall=23.81, db=0.00, mfg=47.62 ] C15 H8 Cl N3 O + 281.0357 1.477 23.81 (282.0432, 3434.75)(563.0785, 5655.19) FindByMolecularFeature C15 H8 Cl N3 O 2 C16 H20 N9 [ C16 H20 N9, overall=40.52, db=0.00, mfg=81.04 ] C16 H20 N9 + 338.1845 1.7995 40.52 (361.1721, 676.71)(339.1918, 3438.16)(340.1924, 593.65) FindByMolecularFeature C16 H20 N9 2 C16 H22 N2 O4 [ C16 H22 N2 O4, overall=36.13, db=0.00, mfg=72.26 ] C16 H22 N2 O4 + 306.1582 2.876 36.13 (329.1475, 2877.13)(330.1543, 1010.68)(635.305, 2227.08)(636.3085, 1234.56)(637.3131, 684.73)(307.1656, 12625.44)(308.169, 3668.73)(613.3217, 1990.28)(614.3262, 915.8) FindByMolecularFeature C16 H22 N2 O4 2 C16 H22 N2 O4 +2.9415 [ C16 H22 N2 O4, overall=49.77, db=0.00, mfg=99.53 ] C16 H22 N2 O4 +2.9415 + 306.1581 2.9415 49.77 (329.1477, 1967.78)(330.151, 893.56)(635.3042, 1898.32)(307.1653, 14189.78)(308.1684, 2754.16)(309.169, 404.45)(613.3225, 2326.82)(614.3265, 750.41) FindByMolecularFeature C16 H22 N2 O4 2 C16 H28 N4 S [ C16 H28 N4 S, overall=36.92, db=0.00, mfg=73.84 ] C16 H28 N4 S + 308.204 1.391 36.92 (309.211, 16947.23)(310.2153, 3397.7) FindByMolecularFeature C16 H28 N4 S 2 C16 H31 N2 O2 [ C16 H31 N2 O2, overall=34.14, db=0.00, mfg=68.28 ] C16 H31 N2 O2 + 283.2387 9.002501 34.14 (284.2462, 12224.11)(285.2501, 1039.07) FindByMolecularFeature C16 H31 N2 O2 2 C16 H35 N S2 [ C16 H35 N S2, overall=23.65, db=0.00, mfg=47.30 ] C16 H35 N S2 + 305.2194 1.1010001 23.65 (328.21, 1231.76)(306.2256, 1672.51) FindByMolecularFeature C16 H35 N S2 2 C16 H41 Cl2 N8 [ C16 H41 Cl2 N8, overall=25.54, db=0.00, mfg=51.07 ] C16 H41 Cl2 N8 + 415.2871 1.1055 25.54 (416.2944, 2422.17)(417.2877, 533.82)(418.2779, 1748.55) FindByMolecularFeature C16 H41 Cl2 N8 2 C16 H9 N2 [ C16 H9 N2, overall=39.83, db=0.00, mfg=79.66 ] C16 H9 N2 + 229.0779 6.67 39.83 (230.0851, 5597.78)(231.0887, 966.94) FindByMolecularFeature C16 H9 N2 2 C17 H18 N3 O [ C17 H18 N3 O, overall=23.79, db=0.00, mfg=47.59 ] C17 H18 N3 O + 280.1464 2.01 23.79 (303.1343, 760.16)(281.1534, 4082.36)(282.1586, 1689.4) FindByMolecularFeature C17 H18 N3 O 2 C17 H32 N2 O [ C17 H32 N2 O, overall=30.31, db=0.00, mfg=60.62 ] C17 H32 N2 O + 280.2511 5.1920004 30.31 (281.2584, 2835.04)(282.2635, 975.17) FindByMolecularFeature C17 H32 N2 O 2 C17 H34 N2 O [ C17 H34 N2 O, overall=49.56, db=0.00, mfg=99.12 ] C17 H34 N2 O + 282.2672 5.108 49.56 (283.2745, 2424057.0)(284.2783, 455060.94)(285.281, 46287.14)(286.2842, 3546.04) FindByMolecularFeature C17 H34 N2 O 2 C17 H35 Cl N2 O2 [ C17 H35 Cl N2 O2, overall=49.49, db=0.00, mfg=98.98 ] C17 H35 Cl N2 O2 + 334.2383 5.488 49.49 (335.2457, 22616.2)(336.249, 4495.78)(337.2437, 7195.32)(338.2461, 1364.9) FindByMolecularFeature C17 H35 Cl N2 O2 2 C17 H35 N8 O2 [ C17 H35 N8 O2, overall=32.14, db=0.00, mfg=64.29 ] C17 H35 N8 O2 + 383.2883 1.4205 32.14 (384.2956, 1696.28)(385.297, 609.4) FindByMolecularFeature C17 H35 N8 O2 2 C17 H40 N3 O3 S [ C17 H40 N3 O3 S, overall=23.78, db=0.00, mfg=47.56 ] C17 H40 N3 O3 S + 366.2771 1.13 23.78 (389.2684, 1333.56)(367.284, 1624.03)(384.3112, 3159.87)(385.3134, 1674.42) FindByMolecularFeature C17 H40 N3 O3 S 2 C17 H43 N16 O7 +6.7905 [ C17 H43 N16 O7, overall=39.71, db=0.00, mfg=79.41 ] C17 H43 N16 O7 +6.7905 + 583.3491 6.7905 39.71 (584.3564, 18249.44)(585.3591, 3792.04) FindByMolecularFeature C17 H43 N16 O7 2 C17 N O18 S2 [ C17 N O18 S2, overall=26.29, db=0.00, mfg=52.57 ] C17 N O18 S2 + 569.8535 6.773 26.29 (570.8608, 24397.5)(571.8629, 2337.03) FindByMolecularFeature C17 N O18 S2 2 C18 H O19 S2 [ C18 H O19 S2, overall=25.24, db=0.00, mfg=50.48 ] C18 H O19 S2 + 584.8586 6.948 25.24 (585.8653, 11312.42)(586.8689, 1484.22) FindByMolecularFeature C18 H O19 S2 2 C18 H13 N5 O15 S [ C18 H13 N5 O15 S, overall=30.86, db=0.00, mfg=61.73 ] C18 H13 N5 O15 S + 571.0145 7.957 30.86 (572.021, 9363.04)(573.0224, 1056.29) FindByMolecularFeature C18 H13 N5 O15 S 2 C18 H18 N2 [ C18 H18 N2, overall=23.80, db=0.00, mfg=47.60 ] C18 H18 N2 + 262.1462 1.1170001 23.8 (263.1513, 2027.51)(280.1809, 2180.77) FindByMolecularFeature C18 H18 N2 2 C18 H25 N2 O [ C18 H25 N2 O, overall=37.56, db=0.00, mfg=75.12 ] C18 H25 N2 O + 285.1985 1.187 37.56 (286.2049, 1446.69)(303.2322, 2981.6)(304.2357, 684.2) FindByMolecularFeature C18 H25 N2 O 2 C18 H38 O13 [ C18 H38 O13, overall=49.58, db=0.00, mfg=99.15 ] C18 H38 O13 + 462.2309 6.0575 49.58 (485.2201, 26282.6)(486.2232, 5154.82)(487.2259, 1370.71)(463.2386, 1470.58) FindByMolecularFeature C18 H38 O13 2 C18 H44 N6 S3 [ C18 H44 N6 S3, overall=23.80, db=0.00, mfg=47.61 ] C18 H44 N6 S3 + 440.279 1.415 23.8 (463.2681, 1197.25)(441.29, 1655.44)(442.2913, 577.06)(443.3019, 1739.17) FindByMolecularFeature C18 H44 N6 S3 2 C18 H9 N2 O [ C18 H9 N2 O, overall=42.02, db=0.00, mfg=84.04 ] C18 H9 N2 O + 269.0724 1.5139999 42.02 (292.0622, 1055.03)(270.0796, 9876.13)(271.0826, 1970.86) FindByMolecularFeature C18 H9 N2 O 2 C19 H15 Cl N6 O4 S2 [ C19 H15 Cl N6 O4 S2, overall=35.79, db=0.00, mfg=71.59 ] C19 H15 Cl N6 O4 S2 + 490.0295 1.1115 35.79 (491.0368, 1968.22)(492.0379, 883.16)(493.0321, 1040.02) FindByMolecularFeature C19 H15 Cl N6 O4 S2 2 C19 H16 N O S [ C19 H16 N O S, overall=36.89, db=0.00, mfg=73.79 ] C19 H16 N O S + 306.0957 2.0965 36.89 (307.1025, 3317.5)(324.1289, 5031.27)(325.1332, 1161.95) FindByMolecularFeature C19 H16 N O S 2 C19 H23 N15 O5 [ C19 H23 N15 O5, overall=39.73, db=0.00, mfg=79.47 ] C19 H23 N15 O5 + 541.1992 1.0755 39.73 (542.2073, 2905.32)(543.2108, 836.54) FindByMolecularFeature C19 H23 N15 O5 2 C19 H25 N2 S +2.882 [ C19 H25 N2 S, overall=38.21, db=0.00, mfg=76.43 ] C19 H25 N2 S +2.882 + 313.1737 2.882 38.21 (314.1809, 4302.3)(315.1844, 929.96) FindByMolecularFeature C19 H25 N2 S 2 C19 H36 N16 O9 [ C19 H36 N16 O9, overall=39.27, db=0.00, mfg=78.54 ] C19 H36 N16 O9 + 632.2847 1.516 39.27 (633.292, 4291.46)(634.2952, 1241.74) FindByMolecularFeature C19 H36 N16 O9 2 C19 H41 N O4 [ C19 H41 N O4, overall=29.57, db=0.00, mfg=59.15 ] C19 H41 N O4 + 347.3046 1.1175001 29.57 (370.2942, 1303.55)(348.3112, 3408.15)(349.3126, 1325.41) FindByMolecularFeature C19 H41 N O4 2 C19 H48 N16 O8 [ C19 H48 N16 O8, overall=38.29, db=0.00, mfg=76.58 ] C19 H48 N16 O8 + 628.3826 7.0785 38.29 (629.3898, 12665.6)(630.3938, 3494.69) FindByMolecularFeature C19 H48 N16 O8 2 C19 H51 N14 O10 [ C19 H51 N14 O10, overall=40.10, db=0.00, mfg=80.20 ] C19 H51 N14 O10 + 635.3915 7.104 40.1 (636.3988, 6845.15)(637.4015, 1745.43) FindByMolecularFeature C19 H51 N14 O10 2 C19 H6 N5 O11 S [ C19 H6 N5 O11 S, overall=34.47, db=0.00, mfg=68.95 ] C19 H6 N5 O11 S + 511.9782 7.5005 34.47 (512.9854, 7805.98)(513.9892, 1389.0) FindByMolecularFeature C19 H6 N5 O11 S 2 C19 N2 O17 S2 [ C19 N2 O17 S2, overall=25.78, db=0.00, mfg=51.57 ] C19 N2 O17 S2 + 591.8664 6.885 25.78 (592.8737, 14026.98)(593.8761, 1738.26) FindByMolecularFeature C19 N2 O17 S2 2 C20 H21 N9 S3 [ C20 H21 N9 S3, overall=42.68, db=0.00, mfg=85.37 ] C20 H21 N9 S3 + 483.1082 1.0925 42.68 (484.1155, 3049.75)(485.1179, 1117.09)(486.1136, 765.72) FindByMolecularFeature C20 H21 N9 S3 2 C20 H35 N15 O2 [ C20 H35 N15 O2, overall=41.31, db=0.00, mfg=82.63 ] C20 H35 N15 O2 + 517.31 6.4040003 41.31 (518.3173, 11260.16)(519.3202, 2847.17) FindByMolecularFeature C20 H35 N15 O2 2 C20 H39 N14 [ C20 H39 N14, overall=38.52, db=0.00, mfg=77.04 ] C20 H39 N14 + 475.347 4.304 38.52 (476.3544, 4783.41)(477.3598, 1394.98) FindByMolecularFeature C20 H39 N14 2 C20 H42 N16 S [ C20 H42 N16 S, overall=23.81, db=0.00, mfg=47.62 ] C20 H42 N16 S + 538.3507 1.34 23.81 (561.3391, 909.69)(539.3602, 1373.45)(556.3835, 1601.77) FindByMolecularFeature C20 H42 N16 S 2 C20 H43 N [ C20 H43 N, overall=41.39, db=0.00, mfg=82.79 ] C20 H43 N + 297.3396 3.8215 41.39 (298.347, 25734.86)(299.3506, 6708.5) FindByMolecularFeature C20 H43 N 2 C20 H49 N8 O10 S [ C20 H49 N8 O10 S, overall=44.63, db=0.00, mfg=89.26 ] C20 H49 N8 O10 S + 593.3295 1.408 44.63 (616.3175, 2616.25)(617.315, 779.41)(594.3368, 120277.02)(595.3393, 26459.15)(596.3422, 4191.0) FindByMolecularFeature C20 H49 N8 O10 S 2 C20 H5 N3 O6 [ C20 H5 N3 O6, overall=38.01, db=0.00, mfg=76.01 ] C20 H5 N3 O6 + 383.0186 1.573 38.01 (406.0078, 1112.3)(384.0256, 2768.57)(385.0282, 809.58) FindByMolecularFeature C20 H5 N3 O6 2 C21 Cl3 N2 O4 S [ C21 Cl3 N2 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C21 Cl3 N2 O4 S + 480.8668 6.0214996 23.81 (481.8717, 968.81)(498.9012, 1747.97) FindByMolecularFeature C21 Cl3 N2 O4 S 2 C21 H47 Cl N8 S [ C21 H47 Cl N8 S, overall=36.39, db=0.00, mfg=72.79 ] C21 H47 Cl N8 S + 478.3293 1.4355 36.39 (479.3366, 3020.43)(480.3396, 647.59)(481.349, 1327.49) FindByMolecularFeature C21 H47 Cl N8 S 2 C21 H48 Cl2 N6 O S [ C21 H48 Cl2 N6 O S, overall=23.81, db=0.00, mfg=47.61 ] C21 H48 Cl2 N6 O S + 502.2983 4.5905 23.81 (525.2879, 1036.85)(503.3056, 1679.39) FindByMolecularFeature C21 H48 Cl2 N6 O S 2 C21 H48 N3 S2 [ C21 H48 N3 S2, overall=46.03, db=0.00, mfg=92.06 ] C21 H48 N3 S2 + 406.3294 1.2585 46.03 (407.3356, 1368.86)(424.3633, 17917.57)(425.3674, 4590.07)(426.3582, 2090.69) FindByMolecularFeature C21 H48 N3 S2 2 C21 H52 N16 O9 [ C21 H52 N16 O9, overall=37.15, db=0.00, mfg=74.29 ] C21 H52 N16 O9 + 672.4085 7.3745003 37.15 (673.4159, 10260.08)(674.4205, 3067.06) FindByMolecularFeature C21 H52 N16 O9 2 C22 H12 N O S2 [ C22 H12 N O S2, overall=44.73, db=0.00, mfg=89.46 ] C22 H12 N O S2 + 370.0355 0.76100004 44.73 (393.0246, 889.5)(371.0428, 9866.74)(372.0459, 2155.28)(373.0462, 1206.0) FindByMolecularFeature C22 H12 N O S2 2 C22 H39 N12 O2 [ C22 H39 N12 O2, overall=38.93, db=0.00, mfg=77.85 ] C22 H39 N12 O2 + 503.3308 3.0915 38.93 (504.3381, 2811.48)(505.3423, 880.71) FindByMolecularFeature C22 H39 N12 O2 2 C22 H4 O26 S [ C22 H4 O26 S, overall=31.25, db=0.00, mfg=62.49 ] C22 H4 O26 S + 715.8706 5.6885 31.25 (716.8779, 2639.36)(717.8828, 780.2)(1432.7357, 822.57) FindByMolecularFeature C22 H4 O26 S 2 C22 H46 Cl N9 O [ C22 H46 Cl N9 O, overall=37.32, db=0.00, mfg=74.64 ] C22 H46 Cl N9 O + 487.3515 1.341 37.32 (510.3421, 1390.82)(488.358, 2290.21)(489.3581, 620.69)(490.3622, 883.08) FindByMolecularFeature C22 H46 Cl N9 O 2 C22 H47 N [ C22 H47 N, overall=49.86, db=0.00, mfg=99.73 ] C22 H47 N + 325.371 3.7745 49.86 (326.3782, 256397.11)(327.3815, 60407.28)(328.3849, 7224.69) FindByMolecularFeature C22 H47 N 2 C22 H51 N5 S3 [ C22 H51 N5 S3, overall=23.81, db=0.00, mfg=47.61 ] C22 H51 N5 S3 + 481.3275 1.3255 23.81 (482.338, 1206.46)(499.362, 1867.63) FindByMolecularFeature C22 H51 N5 S3 2 C22 N O19 S [ C22 N O19 S, overall=29.86, db=0.00, mfg=59.72 ] C22 N O19 S + 613.8801 6.9954996 29.86 (614.8873, 7786.31)(615.8915, 1214.31) FindByMolecularFeature C22 N O19 S 2 C22:5n-3,7,10,14,18 +1.689 C22:5n-3,7,10,14,18 [ C22 H34 O2, overall=67.30, db=67.30, Lipid ID=LMFA01030183, METLIN ID=73871 ] C22:5n-3,7,10,14,18 +1.689 + 352.2399 1.689 67.3 (353.2472, 2274.87)(354.2503, 674.98) FindByMolecularFeature C22 H34 O2 2 LMFA01030183 C23 H15 N2 O24 [ C23 H15 N2 O24, overall=34.76, db=0.00, mfg=69.52 ] C23 H15 N2 O24 + 703.0021 5.021 34.76 (704.0096, 3396.81)(705.013, 640.87) FindByMolecularFeature C23 H15 N2 O24 2 C23 H22 N20 O5 [ C23 H22 N20 O5, overall=39.09, db=0.00, mfg=78.19 ] C23 H22 N20 O5 + 658.2084 6.0555 39.09 (659.2157, 5033.06)(660.2188, 1622.87) FindByMolecularFeature C23 H22 N20 O5 2 C23 H32 +1.0035 [ C23 H32, overall=40.37, db=0.00, mfg=80.73 ] C23 H32 +1.0035 + 308.2503 1.0035 40.37 (309.2576, 4779.29)(310.2618, 1399.12) FindByMolecularFeature C23 H32 2 C23 H40 N19 O8 [ C23 H40 N19 O8, overall=35.43, db=0.00, mfg=70.85 ] C23 H40 N19 O8 + 710.3293 1.477 35.43 (711.3365, 5220.58)(712.3414, 1890.82) FindByMolecularFeature C23 H40 N19 O8 2 C23 H43 N S [ C23 H43 N S, overall=35.58, db=0.00, mfg=71.17 ] C23 H43 N S + 365.3138 1.224 35.58 (366.3211, 9096.63)(367.3236, 2493.93)(368.3159, 1609.14) FindByMolecularFeature C23 H43 N S 2 C23 H44 N8 O3 [ C23 H44 N8 O3, overall=36.64, db=0.00, mfg=73.29 ] C23 H44 N8 O3 + 480.3525 1.204 36.64 (503.3356, 1054.04)(481.3598, 1862.18)(482.3638, 648.66) FindByMolecularFeature C23 H44 N8 O3 2 C23 H45 N4 O2 [ C23 H45 N4 O2, overall=37.29, db=0.00, mfg=74.58 ] C23 H45 N4 O2 + 409.3546 1.2490001 37.29 (410.3619, 3577.53)(411.3639, 1216.95) FindByMolecularFeature C23 H45 N4 O2 2 C23 H50 Cl2 N3 O2 [ C23 H50 Cl2 N3 O2, overall=23.79, db=0.00, mfg=47.58 ] C23 H50 Cl2 N3 O2 + 470.3264 1.338 23.79 (493.3171, 2048.36)(471.3349, 1495.93)(472.3482, 865.64)(473.333, 683.25) FindByMolecularFeature C23 H50 Cl2 N3 O2 2 C23 H52 N17 O8 [ C23 H52 N17 O8, overall=30.53, db=0.00, mfg=61.07 ] C23 H52 N17 O8 + 694.4185 7.2605 30.53 (695.4258, 7487.22)(696.4282, 948.15) FindByMolecularFeature C23 H52 N17 O8 2 C24 H N3 O18 S [ C24 H N3 O18 S, overall=31.16, db=0.00, mfg=62.32 ] C24 H N3 O18 S + 650.8974 7.2615004 31.16 (651.9047, 8677.33)(652.9085, 1324.13) FindByMolecularFeature C24 H N3 O18 S 2 C24 H13 N [ C24 H13 N, overall=40.52, db=0.00, mfg=81.05 ] C24 H13 N + 315.1047 1.627 40.52 (316.1124, 5120.97)(317.114, 1216.45)(333.1365, 717.53) FindByMolecularFeature C24 H13 N 2 C24 H23 N13 S2 [ C24 H23 N13 S2, overall=43.48, db=0.00, mfg=86.96 ] C24 H23 N13 S2 + 557.1657 1.04 43.48 (558.173, 6636.76)(559.1729, 2320.48)(560.1695, 712.9) FindByMolecularFeature C24 H23 N13 S2 2 C24 H30 N4 O6 [ C24 H30 N4 O6, overall=45.53, db=0.00, mfg=91.06 ] C24 H30 N4 O6 + 470.2161 5.4595003 45.53 (471.2233, 12225.98)(472.2266, 3226.85)(473.2323, 1139.5) FindByMolecularFeature C24 H30 N4 O6 2 C24 H35 N12 O [ C24 H35 N12 O, overall=38.75, db=0.00, mfg=77.49 ] C24 H35 N12 O + 507.3044 1.2325 38.75 (508.3117, 4796.54)(509.3163, 1520.17) FindByMolecularFeature C24 H35 N12 O 2 C24 H38 O S [ C24 H38 O S, overall=26.47, db=0.00, mfg=52.95 ] C24 H38 O S + 374.2669 1.4805 26.47 (397.2568, 1415.46)(398.2579, 702.21)(399.2411, 800.11)(375.2736, 2436.24)(376.2747, 1058.87) FindByMolecularFeature C24 H38 O S 2 C24 H49 N22 [ C24 H49 N22, overall=35.35, db=0.00, mfg=70.70 ] C24 H49 N22 + 645.4499 5.023 35.35 (646.4572, 1762.96)(647.462, 716.15) FindByMolecularFeature C24 H49 N22 2 C24 H56 N17 O13 [ C24 H56 N17 O13, overall=36.85, db=0.00, mfg=73.69 ] C24 H56 N17 O13 + 790.423 1.125 36.85 (791.4303, 7441.99)(792.4335, 2351.52) FindByMolecularFeature C24 H56 N17 O13 2 C24 H8 N3 O25 +7.4055 [ C24 H8 N3 O25, overall=31.01, db=0.00, mfg=62.02 ] C24 H8 N3 O25 +7.4055 + 737.9419 7.4055 31.01 (738.9507, 6551.73)(739.9518, 1133.99) FindByMolecularFeature C24 H8 N3 O25 2 C25 H3 N4 O21 S [ C25 H3 N4 O21 S, overall=31.17, db=0.00, mfg=62.34 ] C25 H3 N4 O21 S + 726.9016 1.118 31.17 (727.9089, 5932.81)(728.9121, 1045.76) FindByMolecularFeature C25 H3 N4 O21 S 2 C25 H34 N7 O2 [ C25 H34 N7 O2, overall=39.58, db=0.00, mfg=79.15 ] C25 H34 N7 O2 + 464.2767 1.6500001 39.58 (465.284, 4266.25)(466.2879, 1384.3) FindByMolecularFeature C25 H34 N7 O2 2 C25 H36 N7 O2 [ C25 H36 N7 O2, overall=39.65, db=0.00, mfg=79.30 ] C25 H36 N7 O2 + 466.293 1.858 39.65 (489.2826, 1157.98)(467.3006, 6428.83)(468.3033, 2152.62) FindByMolecularFeature C25 H36 N7 O2 2 C25 H45 N +3.7875 [ C25 H45 N, overall=41.90, db=0.00, mfg=83.80 ] C25 H45 N +3.7875 + 359.3552 3.7875 41.9 (360.3625, 10091.74)(361.3653, 2638.74) FindByMolecularFeature C25 H45 N 2 C25 H45 N20 O2 [ C25 H45 N20 O2, overall=37.07, db=0.00, mfg=74.13 ] C25 H45 N20 O2 + 657.4042 7.215 37.07 (658.4115, 2833.91)(659.4126, 1128.01) FindByMolecularFeature C25 H45 N20 O2 2 C25 H49 Cl N O7 [ C25 H49 Cl N O7, overall=23.81, db=0.00, mfg=47.62 ] C25 H49 Cl N O7 + 510.3199 1.4485 23.81 (533.309, 1029.12)(511.3272, 1205.56)(512.3385, 801.35)(528.354, 806.71) FindByMolecularFeature C25 H49 Cl N O7 2 C25 H49 N5 O4 [ C25 H49 N5 O4, overall=37.43, db=0.00, mfg=74.86 ] C25 H49 N5 O4 + 483.3776 1.5705 37.43 (484.3848, 3568.56)(485.3891, 1233.12) FindByMolecularFeature C25 H49 N5 O4 2 C25 H49 O S [ C25 H49 O S, overall=26.08, db=0.00, mfg=52.16 ] C25 H49 O S + 397.3496 4.211 26.08 (398.3569, 2548.41)(399.3652, 1100.66) FindByMolecularFeature C25 H49 O S 2 C25 H5 O21 S [ C25 H5 O21 S, overall=25.95, db=0.00, mfg=51.90 ] C25 H5 O21 S + 672.9059 7.198 25.95 (673.9132, 5001.44)(674.9003, 709.61) FindByMolecularFeature C25 H5 O21 S 2 C25 H51 N8 O2 [ C25 H51 N8 O2, overall=39.05, db=0.00, mfg=78.10 ] C25 H51 N8 O2 + 495.414 1.2444999 39.05 (496.4206, 2767.05)(497.4233, 964.63) FindByMolecularFeature C25 H51 N8 O2 2 C25 H52 N6 O8 S5 [ C25 H52 N6 O8 S5, overall=37.50, db=0.00, mfg=75.01 ] C25 H52 N6 O8 S5 + 724.2436 5.9965 37.5 (725.2509, 2648.29)(726.2542, 792.2)(727.2651, 791.02) FindByMolecularFeature C25 H52 N6 O8 S5 2 C26 H11 N4 O28 [ C26 H11 N4 O28, overall=31.56, db=0.00, mfg=63.12 ] C26 H11 N4 O28 + 826.9536 1.105 31.56 (827.9599, 5339.29)(828.9624, 846.73)(829.9825, 338.83) FindByMolecularFeature C26 H11 N4 O28 2 C26 H12 N3 O26 [ C26 H12 N3 O26, overall=31.35, db=0.00, mfg=62.70 ] C26 H12 N3 O26 + 781.9689 7.648 31.35 (782.9762, 3421.43)(783.9814, 694.75) FindByMolecularFeature C26 H12 N3 O26 2 C26 H2 O19 S [ C26 H2 O19 S, overall=29.49, db=0.00, mfg=58.98 ] C26 H2 O19 S + 649.8902 7.107 29.49 (650.8975, 9772.34)(651.8995, 1379.87) FindByMolecularFeature C26 H2 O19 S 2 C26 H23 N10 O3 S [ C26 H23 N10 O3 S, overall=44.51, db=0.00, mfg=89.02 ] C26 H23 N10 O3 S + 555.1677 1.0385001 44.51 (556.175, 40865.14)(557.1753, 15370.67)(558.1732, 5398.86) FindByMolecularFeature C26 H23 N10 O3 S 2 C26 H30 N11 O +2.9359999 [ C26 H30 N11 O, overall=34.79, db=0.00, mfg=69.58 ] C26 H30 N11 O +2.9359999 + 512.2631 2.9359999 34.79 (513.2704, 2701.89)(514.2723, 1145.82) FindByMolecularFeature C26 H30 N11 O 2 C26 H40 O8 [ C26 H40 O8, overall=49.86, db=0.00, mfg=99.71 ] C26 H40 O8 + 480.2721 1.9035001 49.86 (503.2612, 19824.65)(504.2649, 6287.96)(505.2689, 1240.87)(983.5328, 7558.63)(984.5364, 4184.38)(985.5401, 1485.23)(481.2795, 35621.14)(482.2827, 10229.31)(483.2867, 2152.23)(484.2875, 265.54)(498.3059, 93116.27)(499.3096, 26707.21)(500.3127, 5305.39)(501.316, 1139.28)(978.5776, 11249.27)(979.5804, 5999.09)(980.5843, 2231.01)(961.5482, 885.4) FindByMolecularFeature C26 H40 O8 2 C26 H40 O8 +2.5349998 [ C26 H40 O8, overall=49.69, db=0.00, mfg=99.38 ] C26 H40 O8 +2.5349998 + 480.272 2.5349998 49.69 (503.261, 12126.38)(504.2648, 3873.41)(505.2677, 878.57)(983.5329, 1796.74)(984.5334, 1188.38)(481.2794, 48820.74)(482.283, 14594.23)(483.2863, 3024.13)(498.3058, 31259.77)(499.3094, 9509.88)(500.3127, 2106.36)(978.577, 1563.24)(979.58, 1095.86) FindByMolecularFeature C26 H40 O8 2 C26 H40 O8 +3.2610002 [ C26 H40 O8, overall=49.85, db=0.00, mfg=99.70 ] C26 H40 O8 +3.2610002 + 480.2723 3.2610002 49.85 (503.2617, 17366.92)(504.2653, 5326.73)(505.2687, 1230.42)(983.5323, 4576.37)(984.5363, 2634.57)(985.5391, 985.59)(481.2795, 57634.69)(482.2829, 17254.56)(483.2857, 3332.42)(484.2898, 235.38)(498.3062, 114409.3)(499.3096, 36637.92)(500.3121, 7724.53)(501.315, 838.47)(961.5501, 935.68)(962.5552, 668.92) FindByMolecularFeature C26 H40 O8 2 C26 H46 N12 [ C26 H46 N12, overall=35.38, db=0.00, mfg=70.76 ] C26 H46 N12 + 526.3948 3.8605 35.38 (527.403, 2234.93)(528.4076, 899.99) FindByMolecularFeature C26 H46 N12 2 C26 H46 S [ C26 H46 S, overall=42.22, db=0.00, mfg=84.43 ] C26 H46 S + 390.3336 1.2035 42.22 (391.3398, 2040.0)(408.3677, 7489.7)(409.3716, 2202.47)(410.3572, 546.75) FindByMolecularFeature C26 H46 S 2 C26 H53 N8 O2 [ C26 H53 N8 O2, overall=38.01, db=0.00, mfg=76.02 ] C26 H53 N8 O2 + 509.4286 1.2205 38.01 (510.4355, 3448.09)(511.4412, 1104.75) FindByMolecularFeature C26 H53 N8 O2 2 C26 H53 N8 O4 [ C26 H53 N8 O4, overall=39.74, db=0.00, mfg=79.48 ] C26 H53 N8 O4 + 541.4187 1.6765001 39.74 (542.4258, 2539.52)(543.4296, 800.48) FindByMolecularFeature C26 H53 N8 O4 2 C26 H54 N O10 S3 [ C26 H54 N O10 S3, overall=42.40, db=0.00, mfg=84.79 ] C26 H54 N O10 S3 + 636.2909 5.9805 42.4 (659.2815, 2229.45)(660.2823, 1062.45)(637.2976, 3800.49)(638.3008, 1214.77)(639.3064, 785.28) FindByMolecularFeature C26 H54 N O10 S3 2 C27 H2 N3 O9 [ C27 H2 N3 O9, overall=37.49, db=0.00, mfg=74.99 ] C27 H2 N3 O9 + 511.9792 7.7775 37.49 (512.9864, 3869.74)(513.9873, 1071.87) FindByMolecularFeature C27 H2 N3 O9 2 C27 H20 N11 O15 [ C27 H20 N11 O15, overall=36.55, db=0.00, mfg=73.11 ] C27 H20 N11 O15 + 738.1134 9.127501 36.55 (739.1206, 3648.93)(740.1238, 1240.02) FindByMolecularFeature C27 H20 N11 O15 2 C27 H3 N5 O20 [ C27 H3 N5 O20, overall=31.44, db=0.00, mfg=62.88 ] C27 H3 N5 O20 + 716.9376 7.5559998 31.44 (717.9448, 3342.44)(718.9498, 621.5) FindByMolecularFeature C27 H3 N5 O20 2 C27 H32 N2 [ C27 H32 N2, overall=49.90, db=0.00, mfg=99.80 ] C27 H32 N2 + 384.2565 3.929 49.9 (385.2638, 71926.18)(386.2668, 21308.99)(387.27, 3237.84) FindByMolecularFeature C27 H32 N2 2 C27 H38 N4 O3 [ C27 H38 N4 O3, overall=46.21, db=0.00, mfg=92.41 ] C27 H38 N4 O3 + 466.2932 1.5795 46.21 (489.2825, 2553.72)(490.2852, 916.14)(467.3003, 19174.45)(468.3044, 6145.31)(469.3147, 918.86) FindByMolecularFeature C27 H38 N4 O3 2 C27 H43 N18 O [ C27 H43 N18 O, overall=38.90, db=0.00, mfg=77.80 ] C27 H43 N18 O + 635.3848 8.616501 38.9 (636.3935, 2682.69)(637.3956, 986.93) FindByMolecularFeature C27 H43 N18 O 2 C27 H54 Cl2 N3 O2 [ C27 H54 Cl2 N3 O2, overall=29.96, db=0.00, mfg=59.93 ] C27 H54 Cl2 N3 O2 + 522.3553 1.408 29.96 (523.3626, 1422.72)(524.3649, 348.45)(525.3771, 961.81) FindByMolecularFeature C27 H54 Cl2 N3 O2 2 C27 H55 N10 O10 [ C27 H55 N10 O10, overall=36.36, db=0.00, mfg=72.71 ] C27 H55 N10 O10 + 679.412 8.8085 36.36 (680.4186, 5065.35)(681.4212, 1350.06) FindByMolecularFeature C27 H55 N10 O10 2 C27 H55 N8 O3 [ C27 H55 N8 O3, overall=38.71, db=0.00, mfg=77.42 ] C27 H55 N8 O3 + 539.4394 1.5109999 38.71 (540.4466, 3257.09)(541.4507, 1141.18) FindByMolecularFeature C27 H55 N8 O3 2 C28 H37 N3 [ C28 H37 N3, overall=39.02, db=0.00, mfg=78.04 ] C28 H37 N3 + 415.2981 1.133 39.02 (416.3053, 2253.03)(417.3075, 620.28)(433.3347, 1050.77) FindByMolecularFeature C28 H37 N3 2 C28 H38 N4 O4 [ C28 H38 N4 O4, overall=36.02, db=0.00, mfg=72.05 ] C28 H38 N4 O4 + 494.2883 5.664 36.02 (495.2956, 6913.63)(496.3001, 2656.16) FindByMolecularFeature C28 H38 N4 O4 2 C28 H46 O8 [ C28 H46 O8, overall=36.36, db=0.00, mfg=72.73 ] C28 H46 O8 + 510.3191 1.7695 36.36 (533.3065, 925.2)(511.3266, 4450.86)(512.3315, 1030.75) FindByMolecularFeature C28 H46 O8 2 C28 H47 N6 O8 [ C28 H47 N6 O8, overall=41.91, db=0.00, mfg=83.82 ] C28 H47 N6 O8 + 595.3444 1.461 41.91 (596.3517, 15024.09)(597.3575, 4692.68)(598.3653, 1538.65) FindByMolecularFeature C28 H47 N6 O8 2 C28 H57 N8 O3 [ C28 H57 N8 O3, overall=37.45, db=0.00, mfg=74.89 ] C28 H57 N8 O3 + 553.4554 1.2495 37.45 (554.4621, 3163.07)(555.4652, 1225.36) FindByMolecularFeature C28 H57 N8 O3 2 C28 O28 [ C28 O28, overall=31.34, db=0.00, mfg=62.69 ] C28 O28 + 783.8583 5.695 31.34 (784.866, 2612.84)(785.8649, 620.86)(1568.7161, 615.7) FindByMolecularFeature C28 O28 2 C29 H36 N28 O4 [ C29 H36 N28 O4, overall=36.41, db=0.00, mfg=72.81 ] C29 H36 N28 O4 + 840.348 6.547 36.41 (863.3368, 2573.02)(864.338, 1076.67)(841.3535, 1075.2)(858.3819, 2176.29)(859.3846, 968.46) FindByMolecularFeature C29 H36 N28 O4 2 C29 H4 N2 O21 [ C29 H4 N2 O21, overall=31.25, db=0.00, mfg=62.50 ] C29 H4 N2 O21 + 715.9297 7.651 31.25 (716.937, 5455.96)(717.9414, 991.45) FindByMolecularFeature C29 H4 N2 O21 2 C29 H48 N7 O18 [ C29 H48 N7 O18, overall=48.52, db=0.00, mfg=97.04 ] C29 H48 N7 O18 + 782.3056 6.5555 48.52 (805.2948, 10906.34)(806.2979, 3945.07)(807.2994, 1400.58)(783.3124, 1926.2)(800.3398, 2450.66)(801.3416, 787.29) FindByMolecularFeature C29 H48 N7 O18 2 C29 H51 N8 O3 [ C29 H51 N8 O3, overall=38.99, db=0.00, mfg=77.98 ] C29 H51 N8 O3 + 559.4084 1.163 38.99 (560.4157, 2646.39)(561.4193, 931.74) FindByMolecularFeature C29 H51 N8 O3 2 C29 H53 N11 [ C29 H53 N11, overall=37.77, db=0.00, mfg=75.55 ] C29 H53 N11 + 555.4487 3.9169998 37.77 (556.457, 2966.67)(557.4582, 1119.95) FindByMolecularFeature C29 H53 N11 2 C29 H56 O8 S3 [ C29 H56 O8 S3, overall=39.57, db=0.00, mfg=79.15 ] C29 H56 O8 S3 + 628.3112 2.9425 39.57 (651.3007, 1614.56)(652.3043, 856.28)(653.3076, 1296.01)(629.3182, 3460.83)(630.3214, 1309.37)(631.3297, 920.47) FindByMolecularFeature C29 H56 O8 S3 2 C29 H57 N4 O5 [ C29 H57 N4 O5, overall=36.22, db=0.00, mfg=72.45 ] C29 H57 N4 O5 + 541.4332 4.0875 36.22 (542.4405, 2943.0)(543.4459, 805.93) FindByMolecularFeature C29 H57 N4 O5 2 C29 H6 N5 O21 +7.5264997 [ C29 H6 N5 O21, overall=35.42, db=0.00, mfg=70.84 ] C29 H6 N5 O21 +7.5264997 + 759.9568 7.5264997 35.42 (760.9625, 4367.49)(761.9658, 1210.09) FindByMolecularFeature C29 H6 N5 O21 2 C29 H7 N5 O16 [ C29 H7 N5 O16, overall=36.92, db=0.00, mfg=73.83 ] C29 H7 N5 O16 + 680.9886 4.928 36.92 (681.9962, 2737.11)(682.9994, 870.7) FindByMolecularFeature C29 H7 N5 O16 2 C29 H8 N6 O10 +8.424 [ C29 H8 N6 O10, overall=37.66, db=0.00, mfg=75.32 ] C29 H8 N6 O10 +8.424 + 600.0301 8.424 37.66 (601.0379, 3383.07)(602.0413, 1151.09) FindByMolecularFeature C29 H8 N6 O10 2 C3 Cl N O3 S3 +2.119 [ C3 Cl N O3 S3, overall=22.83, db=0.00, mfg=45.67 ] C3 Cl N O3 S3 +2.119 + 228.8736 2.119 22.83 (229.8813, 983.76)(246.9074, 2717.59) FindByMolecularFeature C3 Cl N O3 S3 2 C3 H5 N +1.858 [ C3 H5 N, overall=43.87, db=0.00, mfg=87.74 ] C3 H5 N +1.858 + 55.0422 1.858 43.87 (56.0494, 27934.05)(57.0527, 1193.14) FindByMolecularFeature C3 H5 N 2 C30 H51 N O12 [ C30 H51 N O12, overall=49.83, db=0.00, mfg=99.66 ] C30 H51 N O12 + 617.341 1.0975001 49.83 (618.3483, 51010.07)(619.3518, 17639.05)(620.3552, 3872.16)(621.3609, 878.43) FindByMolecularFeature C30 H51 N O12 2 C30 H53 N15 O7 [ C30 H53 N15 O7, overall=49.87, db=0.00, mfg=99.75 ] C30 H53 N15 O7 + 735.425 5.2605 49.87 (736.4323, 31568.69)(737.435, 12116.78)(738.4382, 2815.79)(739.4415, 412.29) FindByMolecularFeature C30 H53 N15 O7 2 C30 H58 Cl O15 S4 [ C30 H58 Cl O15 S4, overall=38.78, db=0.00, mfg=77.57 ] C30 H58 Cl O15 S4 + 821.2354 1.0320001 38.78 (822.2427, 1544.29)(823.247, 817.84)(824.2399, 1264.42)(825.2376, 358.62) FindByMolecularFeature C30 H58 Cl O15 S4 2 C30 H67 N20 O16 [ C30 H67 N20 O16, overall=33.15, db=0.00, mfg=66.29 ] C30 H67 N20 O16 + 963.5041 1.1665001 33.15 (964.5114, 3369.74)(965.5141, 1567.4) FindByMolecularFeature C30 H67 N20 O16 2 C31 H36 N13 O3 [ C31 H36 N13 O3, overall=36.66, db=0.00, mfg=73.32 ] C31 H36 N13 O3 + 638.3067 5.9505 36.66 (661.295, 1645.21)(662.2992, 668.42)(639.3147, 3744.59)(640.3185, 1718.5) FindByMolecularFeature C31 H36 N13 O3 2 C32 H44 N8 O4 [ C32 H44 N8 O4, overall=29.55, db=0.00, mfg=59.11 ] C32 H44 N8 O4 + 604.3471 1.3225 29.55 (605.356, 2427.16)(606.3566, 1351.24) FindByMolecularFeature C32 H44 N8 O4 2 C32 H59 N12 [ C32 H59 N12, overall=37.07, db=0.00, mfg=74.14 ] C32 H59 N12 + 611.4979 1.2485 37.07 (612.5052, 2376.45)(613.5083, 1010.97) FindByMolecularFeature C32 H59 N12 2 C33 H11 N6 O25 [ C33 H11 N6 O25, overall=33.36, db=0.00, mfg=66.71 ] C33 H11 N6 O25 + 890.9769 1.1145 33.36 (891.9842, 3440.72)(892.9881, 1357.27) FindByMolecularFeature C33 H11 N6 O25 2 C33 H27 N17 O11 [ C33 H27 N17 O11, overall=22.88, db=0.00, mfg=45.76 ] C33 H27 N17 O11 + 837.2084 1.017 22.88 (838.2157, 2207.21)(839.2085, 1272.36) FindByMolecularFeature C33 H27 N17 O11 2 C33 H31 N13 O [ C33 H31 N13 O, overall=33.05, db=0.00, mfg=66.09 ] C33 H31 N13 O + 625.277 1.8385 33.05 (626.2838, 2318.4)(627.29, 1067.04) FindByMolecularFeature C33 H31 N13 O 2 C33 H40 N11 O2 [ C33 H40 N11 O2, overall=36.44, db=0.00, mfg=72.87 ] C33 H40 N11 O2 + 622.3372 1.4844999 36.44 (623.3441, 5788.54)(624.3488, 2077.68) FindByMolecularFeature C33 H40 N11 O2 2 C33 H43 Cl N6 O3 [ C33 H43 Cl N6 O3, overall=35.61, db=0.00, mfg=71.23 ] C33 H43 Cl N6 O3 + 606.305 3.466 35.61 (629.2949, 1243.03)(607.3122, 3423.54)(608.3167, 1332.94)(609.3271, 1374.92) FindByMolecularFeature C33 H43 Cl N6 O3 2 C33 H52 N7 S2 [ C33 H52 N7 S2, overall=23.80, db=0.00, mfg=47.61 ] C33 H52 N7 S2 + 610.3727 1.4324999 23.8 (633.3617, 1173.34)(611.38, 3115.17)(612.3858, 1993.47) FindByMolecularFeature C33 H52 N7 S2 2 C33 H55 N O S [ C33 H55 N O S, overall=30.72, db=0.00, mfg=61.44 ] C33 H55 N O S + 513.3978 1.082 30.72 (514.408, 2215.22)(515.4105, 1147.77) FindByMolecularFeature C33 H55 N O S 2 C34 H42 N2 O3 [ C34 H42 N2 O3, overall=26.32, db=0.00, mfg=52.63 ] C34 H42 N2 O3 + 526.3161 1.4815 26.32 (527.3234, 4020.7)(528.3403, 2088.68) FindByMolecularFeature C34 H42 N2 O3 2 C34 H50 O S [ C34 H50 O S, overall=28.50, db=0.00, mfg=56.99 ] C34 H50 O S + 506.3596 1.2475 28.5 (529.3502, 938.43)(507.3671, 2123.19)(508.3682, 1126.29) FindByMolecularFeature C34 H50 O S 2 C35 H45 N2 O2 [ C35 H45 N2 O2, overall=37.07, db=0.00, mfg=74.15 ] C35 H45 N2 O2 + 525.3479 1.693 37.07 (526.3552, 3163.2)(527.359, 1323.38) FindByMolecularFeature C35 H45 N2 O2 2 C35 H68 N11 O2 [ C35 H68 N11 O2, overall=31.11, db=0.00, mfg=62.22 ] C35 H68 N11 O2 + 674.5575 1.0975 31.11 (675.5648, 2557.95)(676.561, 1184.38) FindByMolecularFeature C35 H68 N11 O2 2 C36 H35 O S4 [ C36 H35 O S4, overall=35.62, db=0.00, mfg=71.24 ] C36 H35 O S4 + 611.1585 1.027 35.62 (612.1658, 51544.37)(613.1656, 29228.23)(614.163, 22417.8) FindByMolecularFeature C36 H35 O S4 2 C36 H39 O2 [ C36 H39 O2, overall=34.12, db=0.00, mfg=68.23 ] C36 H39 O2 + 503.2957 1.8395 34.12 (504.301, 2495.41)(505.3067, 1103.79) FindByMolecularFeature C36 H39 O2 2 C36 H4 N O18 [ C36 H4 N O18, overall=31.73, db=0.00, mfg=63.46 ] C36 H4 N O18 + 737.9421 7.7345 31.73 (738.9494, 3984.25)(739.9553, 1101.69) FindByMolecularFeature C36 H4 N O18 2 C37 H30 Cl N5 O [ C37 H30 Cl N5 O, overall=35.35, db=0.00, mfg=70.69 ] C37 H30 Cl N5 O + 595.2147 1.027 35.35 (596.222, 3680.41)(597.2226, 2102.9)(598.2189, 1867.8) FindByMolecularFeature C37 H30 Cl N5 O 2 C37 H34 N O [ C37 H34 N O, overall=37.72, db=0.00, mfg=75.45 ] C37 H34 N O + 508.2645 3.0405002 37.72 (509.2717, 4751.28)(510.2753, 1813.64) FindByMolecularFeature C37 H34 N O 2 C37 H45 N3 O [ C37 H45 N3 O, overall=36.26, db=0.00, mfg=72.52 ] C37 H45 N3 O + 547.3568 3.4595 36.26 (548.3644, 2724.92)(549.3656, 1054.38) FindByMolecularFeature C37 H45 N3 O 2 C37 H51 N22 O2 [ C37 H51 N22 O2, overall=49.17, db=0.00, mfg=98.34 ] C37 H51 N22 O2 + 835.4565 1.183 49.17 (836.4638, 6242.63)(837.4668, 3128.08)(838.4688, 851.72) FindByMolecularFeature C37 H51 N22 O2 2 C37 H54 N14 [ C37 H54 N14, overall=35.74, db=0.00, mfg=71.47 ] C37 H54 N14 + 694.4658 1.679 35.74 (695.4731, 5950.79)(696.4762, 2734.34) FindByMolecularFeature C37 H54 N14 2 C38 H19 N6 O27 [ C38 H19 N6 O27, overall=30.77, db=0.00, mfg=61.54 ] C38 H19 N6 O27 + 991.029 1.097 30.77 (992.0363, 3239.23)(993.0428, 1131.61) FindByMolecularFeature C38 H19 N6 O27 2 C38 H28 N13 O2 S2 [ C38 H28 N13 O2 S2, overall=41.89, db=0.00, mfg=83.77 ] C38 H28 N13 O2 S2 + 762.1935 1.018 41.89 (763.2007, 28680.99)(764.1985, 13738.96)(765.1964, 5648.56)(766.1919, 1955.0) FindByMolecularFeature C38 H28 N13 O2 S2 2 C38 H64 N20 O4 [ C38 H64 N20 O4, overall=33.92, db=0.00, mfg=67.84 ] C38 H64 N20 O4 + 864.5423 1.083 33.92 (865.5494, 3369.35)(866.5532, 1535.23)(882.576, 2256.95)(883.5798, 1237.22) FindByMolecularFeature C38 H64 N20 O4 2 C39 H47 N8 O3 [ C39 H47 N8 O3, overall=31.43, db=0.00, mfg=62.85 ] C39 H47 N8 O3 + 675.3777 1.0964999 31.43 (676.385, 2938.21)(677.3868, 1725.0) FindByMolecularFeature C39 H47 N8 O3 2 C39 H48 N25 O4 [ C39 H48 N25 O4, overall=29.60, db=0.00, mfg=59.21 ] C39 H48 N25 O4 + 930.432 1.039 29.6 (931.4386, 2216.83)(932.4445, 1343.18) FindByMolecularFeature C39 H48 N25 O4 2 C39 H57 N3 O2 [ C39 H57 N3 O2, overall=29.77, db=0.00, mfg=59.53 ] C39 H57 N3 O2 + 599.4415 1.1345 29.77 (600.4488, 1746.15)(601.4539, 1084.52)(602.4563, 647.26) FindByMolecularFeature C39 H57 N3 O2 2 C39 H82 N6 O11 S [ C39 H82 N6 O11 S, overall=45.96, db=0.00, mfg=91.91 ] C39 H82 N6 O11 S + 842.5747 1.838 45.96 (843.5835, 3377.29)(844.5862, 1646.29)(845.5869, 783.51)(860.6069, 1481.14)(861.6082, 738.37) FindByMolecularFeature C39 H82 N6 O11 S 2 C4 H9 Cl O3 S3 [ C4 H9 Cl O3 S3, overall=23.81, db=0.00, mfg=47.62 ] C4 H9 Cl O3 S3 + 235.9403 7.6245 23.81 (258.9296, 1255.61)(236.9475, 2701.03) FindByMolecularFeature C4 H9 Cl O3 S3 2 C40 H Cl N4 O [ C40 H Cl N4 O, overall=23.81, db=0.00, mfg=47.62 ] C40 H Cl N4 O + 587.9852 5.413 23.81 (610.9731, 1858.02)(588.9926, 1682.89) FindByMolecularFeature C40 H Cl N4 O 2 C40 H44 Cl N S3 [ C40 H44 Cl N S3, overall=34.20, db=0.00, mfg=68.40 ] C40 H44 Cl N S3 + 669.2336 1.021 34.2 (670.2409, 3359.61)(671.2408, 2076.8)(672.2389, 2287.86) FindByMolecularFeature C40 H44 Cl N S3 2 C40 H46 N O4 S [ C40 H46 N O4 S, overall=47.56, db=0.00, mfg=95.12 ] C40 H46 N O4 S + 636.3159 2.087 47.56 (659.305, 7756.88)(660.3085, 2691.44)(637.3232, 21993.65)(638.3265, 9981.0)(639.322, 3107.65)(640.3128, 847.31) FindByMolecularFeature C40 H46 N O4 S 2 C40 H49 N20 O [ C40 H49 N20 O, overall=32.08, db=0.00, mfg=64.16 ] C40 H49 N20 O + 825.4393 1.181 32.08 (826.4465, 4163.69)(827.4501, 2432.11) FindByMolecularFeature C40 H49 N20 O 2 C40 H78 N2 O2 [ C40 H78 N2 O2, overall=31.88, db=0.00, mfg=63.75 ] C40 H78 N2 O2 + 618.6063 1.151 31.88 (619.6136, 3200.49)(620.6169, 1874.7) FindByMolecularFeature C40 H78 N2 O2 2 C40 H80 Cl N6 O2 [ C40 H80 Cl N6 O2, overall=28.81, db=0.00, mfg=57.62 ] C40 H80 Cl N6 O2 + 711.607 1.02 28.81 (712.6143, 2799.48)(713.6122, 1406.18)(714.596, 799.77) FindByMolecularFeature C40 H80 Cl N6 O2 2 C40 H81 N4 O S2 [ C40 H81 N4 O S2, overall=36.44, db=0.00, mfg=72.88 ] C40 H81 N4 O S2 + 697.5859 1.021 36.44 (698.5932, 2954.29)(699.599, 917.57)(700.5915, 671.77) FindByMolecularFeature C40 H81 N4 O S2 2 C41 H26 N3 O3 [ C41 H26 N3 O3, overall=30.80, db=0.00, mfg=61.59 ] C41 H26 N3 O3 + 608.1981 1.1045 30.8 (609.2061, 1823.41)(610.2051, 916.87) FindByMolecularFeature C41 H26 N3 O3 2 C41 H78 N6 O7 S [ C41 H78 N6 O7 S, overall=47.18, db=0.00, mfg=94.36 ] C41 H78 N6 O7 S + 798.5644 1.8375 47.18 (799.5717, 6872.65)(800.5754, 3266.94)(801.5765, 1371.81) FindByMolecularFeature C41 H78 N6 O7 S 2 C42 H28 N18 O6 S [ C42 H28 N18 O6 S, overall=30.76, db=0.00, mfg=61.52 ] C42 H28 N18 O6 S + 912.2223 1.0165 30.76 (913.2237, 2081.34)(914.2169, 1152.76)(915.2145, 503.16)(930.2579, 1983.67)(931.2515, 1074.02) FindByMolecularFeature C42 H28 N18 O6 S 2 C42 H32 N9 O [ C42 H32 N9 O, overall=31.40, db=0.00, mfg=62.79 ] C42 H32 N9 O + 678.2726 1.5155001 31.4 (679.2798, 1987.13)(680.2824, 1220.78) FindByMolecularFeature C42 H32 N9 O 2 C42 H82 N2 O2 [ C42 H82 N2 O2, overall=35.14, db=0.00, mfg=70.27 ] C42 H82 N2 O2 + 646.6376 1.1455 35.14 (647.6446, 4405.16)(648.6479, 2165.1)(649.6568, 1308.21) FindByMolecularFeature C42 H82 N2 O2 2 C42 H83 N O4 [ C42 H83 N O4, overall=33.03, db=0.00, mfg=66.06 ] C42 H83 N O4 + 665.6318 3.6915002 33.03 (666.6391, 5136.77)(667.6421, 2726.11) FindByMolecularFeature C42 H83 N O4 2 C43 H56 N3 [ C43 H56 N3, overall=34.72, db=0.00, mfg=69.43 ] C43 H56 N3 + 614.448 4.619 34.72 (615.4552, 2699.82)(616.4589, 1288.6) FindByMolecularFeature C43 H56 N3 2 C45 H98 N21 O3 [ C45 H98 N21 O3, overall=27.94, db=0.00, mfg=55.87 ] C45 H98 N21 O3 + 980.8147 5.6825 27.94 (981.8209, 2332.49)(982.8229, 812.52) FindByMolecularFeature C45 H98 N21 O3 2 C46 H38 N2 O [ C46 H38 N2 O, overall=29.42, db=0.00, mfg=58.85 ] C46 H38 N2 O + 634.2984 1.9935 29.42 (635.3057, 2375.55)(636.3112, 1519.74) FindByMolecularFeature C46 H38 N2 O 2 C46 H67 N15 O S [ C46 H67 N15 O S, overall=46.29, db=0.00, mfg=92.57 ] C46 H67 N15 O S + 877.5371 1.0044999 46.29 (878.5434, 6669.25)(879.5478, 3855.9)(880.5463, 1559.6) FindByMolecularFeature C46 H67 N15 O S 2 C47 H71 Cl O13 [ C47 H71 Cl O13, overall=32.00, db=0.00, mfg=64.01 ] C47 H71 Cl O13 + 878.4577 6.0600004 32 (879.4639, 2016.25)(880.4663, 970.79)(881.4783, 1015.47) FindByMolecularFeature C47 H71 Cl O13 2 C48 H76 N10 O3 [ C48 H76 N10 O3, overall=30.54, db=0.00, mfg=61.08 ] C48 H76 N10 O3 + 840.6105 1.33 30.54 (841.6169, 2733.74)(842.6203, 1889.22)(858.6423, 1014.83) FindByMolecularFeature C48 H76 N10 O3 2 C48 H83 N O14 S2 [ C48 H83 N O14 S2, overall=49.03, db=0.00, mfg=98.06 ] C48 H83 N O14 S2 + 961.5247 1.049 49.03 (962.5319, 7538.44)(963.5349, 4029.8)(964.5358, 1892.55)(965.5384, 776.35) FindByMolecularFeature C48 H83 N O14 S2 2 C49 H95 N O2 S2 [ C49 H95 N O2 S2, overall=39.38, db=0.00, mfg=78.76 ] C49 H95 N O2 S2 + 793.6777 1.0220001 39.38 (794.685, 4938.55)(795.6883, 2887.5)(796.7, 1522.59) FindByMolecularFeature C49 H95 N O2 S2 2 C5 H12 N2 O S [ C5 H12 N2 O S, overall=47.47, db=0.00, mfg=94.94 ] C5 H12 N2 O S + 148.0671 1.8234999 47.47 (149.0745, 15264.26)(150.079, 1100.79)(151.0706, 741.9) FindByMolecularFeature C5 H12 N2 O S 2 C50 H52 N13 O2 [ C50 H52 N13 O2, overall=30.57, db=0.00, mfg=61.14 ] C50 H52 N13 O2 + 866.4376 1.1035 30.57 (867.4449, 2837.93)(868.447, 1895.44) FindByMolecularFeature C50 H52 N13 O2 2 C50 H7 N8 O13 [ C50 H7 N8 O13, overall=31.02, db=0.00, mfg=62.03 ] C50 H7 N8 O13 + 927.0137 1.0935 31.02 (928.0209, 2498.76)(929.0247, 1390.48) FindByMolecularFeature C50 H7 N8 O13 2 C51 H74 N2 O4 S4 [ C51 H74 N2 O4 S4, overall=34.25, db=0.00, mfg=68.50 ] C51 H74 N2 O4 S4 + 906.4519 5.746 34.25 (907.4592, 2738.92)(908.4633, 1576.03)(909.4713, 1229.02) FindByMolecularFeature C51 H74 N2 O4 S4 2 C53 H68 N8 O3 [ C53 H68 N8 O3, overall=47.55, db=0.00, mfg=95.10 ] C53 H68 N8 O3 + 864.542 1.0495 47.55 (865.5493, 5066.3)(866.5533, 2990.93)(867.5527, 1044.36) FindByMolecularFeature C53 H68 N8 O3 2 C55 H58 N10 O2 [ C55 H58 N10 O2, overall=29.73, db=0.00, mfg=59.47 ] C55 H58 N10 O2 + 890.475 1.115 29.73 (891.4823, 4090.99)(892.4864, 2879.53) FindByMolecularFeature C55 H58 N10 O2 2 C6 H10 N6 [ C6 H10 N6, overall=23.18, db=0.00, mfg=46.35 ] C6 H10 N6 + 166.095 1.1949999 23.18 (167.1022, 2854.18)(168.1112, 682.54)(169.0901, 884.86)(333.2013, 818.41) FindByMolecularFeature C6 H10 N6 2 C6 H13 N2 S [ C6 H13 N2 S, overall=33.39, db=0.00, mfg=66.79 ] C6 H13 N2 S + 145.0809 6.2655 33.39 (168.0745, 1087.44)(146.0882, 6328.14)(147.0887, 763.93) FindByMolecularFeature C6 H13 N2 S 2 C6 H4 O S +8.0745 [ C6 H4 O S, overall=49.20, db=0.00, mfg=98.39 ] C6 H4 O S +8.0745 + 123.9981 8.0745 49.2 (125.0053, 27303.91)(126.0078, 2178.35)(127.0017, 1045.21) FindByMolecularFeature C6 H4 O S 2 C6 H9 N S [ C6 H9 N S, overall=43.12, db=0.00, mfg=86.24 ] C6 H9 N S + 127.0458 7.701 43.12 (128.0531, 23947.3)(129.053, 1329.71)(130.0577, 840.31) FindByMolecularFeature C6 H9 N S 2 C7 H12 N5 [ C7 H12 N5, overall=23.81, db=0.00, mfg=47.62 ] C7 H12 N5 + 166.1087 6.0785 23.81 (167.1156, 5017.64)(168.1188, 1764.37)(184.1431, 2630.68) FindByMolecularFeature C7 H12 N5 2 C7 H13 O4 S [ C7 H13 O4 S, overall=46.09, db=0.00, mfg=92.19 ] C7 H13 O4 S + 193.0539 7.525 46.09 (194.0618, 6505.66)(195.0639, 1225.28)(387.1148, 20717.66)(388.1181, 4465.46)(389.114, 2207.37) FindByMolecularFeature C7 H13 O4 S 2 C7 H16 N2 O3 [ C7 H16 N2 O3, overall=23.23, db=0.00, mfg=46.46 ] C7 H16 N2 O3 + 176.118 5.9414997 23.23 (199.1065, 2649.59)(177.1229, 1124.33) FindByMolecularFeature C7 H16 N2 O3 2 C7 H17 Cl N O4 [ C7 H17 Cl N O4, overall=23.80, db=0.00, mfg=47.60 ] C7 H17 Cl N O4 + 214.085 1.6315 23.8 (237.0739, 1061.47)(215.0925, 4357.83) FindByMolecularFeature C7 H17 Cl N O4 2 C7 H17 Cl N O4 +2.1104999 [ C7 H17 Cl N O4, overall=23.81, db=0.00, mfg=47.61 ] C7 H17 Cl N O4 +2.1104999 + 214.0847 2.1104999 23.81 (215.092, 2124.4)(232.1184, 1615.76) FindByMolecularFeature C7 H17 Cl N O4 2 C7 H17 N4 O3 S [ C7 H17 N4 O3 S, overall=23.76, db=0.00, mfg=47.51 ] C7 H17 N4 O3 S + 237.1026 6.932 23.76 (238.1113, 2326.27)(255.1358, 1669.0) FindByMolecularFeature C7 H17 N4 O3 S 2 C8 H14 S [ C8 H14 S, overall=28.96, db=0.00, mfg=57.91 ] C8 H14 S + 142.0835 8.3810005 28.96 (143.0906, 5609.29)(285.1744, 24933.82)(286.1773, 3629.45)(287.1723, 1291.84) FindByMolecularFeature C8 H14 S 2 C8 H15 N2 O2 [ C8 H15 N2 O2, overall=37.21, db=0.00, mfg=74.42 ] C8 H15 N2 O2 + 171.1133 4.1855 37.21 (172.1206, 7947.98)(173.1182, 956.11) FindByMolecularFeature C8 H15 N2 O2 2 C8 H17 Cl2 N4 O [ C8 H17 Cl2 N4 O, overall=23.70, db=0.00, mfg=47.41 ] C8 H17 Cl2 N4 O + 255.0782 2.8235002 23.7 (278.0674, 885.85)(256.0851, 6976.74)(257.0909, 2422.29) FindByMolecularFeature C8 H17 Cl2 N4 O 2 C8 H18 N2 O2 +6.285 [ C8 H18 N2 O2, overall=38.70, db=0.00, mfg=77.39 ] C8 H18 N2 O2 +6.285 + 174.1369 6.285 38.7 (197.1279, 1661.17)(175.144, 14430.73)(176.1449, 1901.61) FindByMolecularFeature C8 H18 N2 O2 2 C8 H2 Cl2 N S2 +2.204 [ C8 H2 Cl2 N S2, overall=23.80, db=0.00, mfg=47.61 ] C8 H2 Cl2 N S2 +2.204 + 245.9004 2.204 23.8 (246.9079, 1416.4)(263.9339, 1592.39) FindByMolecularFeature C8 H2 Cl2 N S2 2 C8 H20 N9 O [ C8 H20 N9 O, overall=23.58, db=0.00, mfg=47.15 ] C8 H20 N9 O + 258.1844 1.2985001 23.58 (539.3587, 1484.44)(259.1867, 1672.39) FindByMolecularFeature C8 H20 N9 O 2 C8 H22 Cl N6 [ C8 H22 Cl N6, overall=23.81, db=0.00, mfg=47.62 ] C8 H22 Cl N6 + 237.1607 1.1805 23.81 (238.1667, 1679.85)(255.1945, 2381.26) FindByMolecularFeature C8 H22 Cl N6 2 C8 H9 N O5 S [ C8 H9 N O5 S, overall=47.29, db=0.00, mfg=94.58 ] C8 H9 N O5 S + 231.0207 0.853 47.29 (254.0101, 2629.51)(232.0279, 14983.47)(233.0307, 1127.52)(234.0281, 978.9)(249.0545, 3133.23) FindByMolecularFeature C8 H9 N O5 S 2 C9 Cl3 N2 O6 S4 [ C9 Cl3 N2 O6 S4, overall=23.80, db=0.00, mfg=47.60 ] C9 Cl3 N2 O6 S4 + 464.7701 6.099 23.8 (465.7787, 1828.4)(930.5481, 849.35) FindByMolecularFeature C9 Cl3 N2 O6 S4 2 C9 H10 Cl N [ C9 H10 Cl N, overall=38.66, db=0.00, mfg=77.33 ] C9 H10 Cl N + 167.0511 4.1025 38.66 (168.0584, 8645.35)(169.0636, 1503.55)(170.0549, 3278.27) FindByMolecularFeature C9 H10 Cl N 2 C9 H11 N O2 S [ C9 H11 N O2 S, overall=48.49, db=0.00, mfg=96.98 ] C9 H11 N O2 S + 197.051 1.208 48.49 (198.0583, 37642.25)(199.0622, 4600.18)(200.057, 1710.93) FindByMolecularFeature C9 H11 N O2 S 2 C9 H11 N O3 S [ C9 H11 N O3 S, overall=48.76, db=0.00, mfg=97.53 ] C9 H11 N O3 S + 213.0466 1.619 48.76 (214.0539, 99227.51)(215.0568, 10657.55)(216.0514, 4476.91)(231.0808, 7581.6)(232.0837, 1578.3) FindByMolecularFeature C9 H11 N O3 S 2 C9 H15 N2 [ C9 H15 N2, overall=21.97, db=0.00, mfg=43.93 ] C9 H15 N2 + 151.1205 1.4059999 21.97 (174.1119, 847.59)(152.1278, 2171.25)(153.1298, 601.37) FindByMolecularFeature C9 H15 N2 2 C9 H20 O6 [ C9 H20 O6, overall=43.12, db=0.00, mfg=86.24 ] C9 H20 O6 + 224.1263 2.3425 43.12 (225.1336, 10928.74)(226.1373, 1069.28)(242.1608, 1303.57) FindByMolecularFeature C9 H20 O6 2 C9 H26 N10 O [ C9 H26 N10 O, overall=40.23, db=0.00, mfg=80.46 ] C9 H26 N10 O + 290.2284 9.1105 40.23 (291.2357, 6107.77)(292.2388, 1069.2) FindByMolecularFeature C9 H26 N10 O 2 C9 H27 N10 [ C9 H27 N10, overall=40.68, db=0.00, mfg=81.36 ] C9 H27 N10 + 275.2416 8.9 40.68 (276.2489, 18594.68)(277.2506, 1695.14) FindByMolecularFeature C9 H27 N10 2 C9 H3 [ C9 H3, overall=23.80, db=0.00, mfg=47.60 ] C9 H3 + 111.0236 7.7035 23.8 (112.0308, 3902.55)(223.0544, 916.58) FindByMolecularFeature C9 H3 2 Callytriol C Callytriol C [ C23 H24 O3, overall=61.45, db=61.45, CAS ID=185548-40-7, KEGG ID=C17005, METLIN ID=71496 ] 185548-40-7 Callytriol C + 348.1724 1.605 61.45 C17005 (349.1797, 3764.26)(350.1834, 842.28)(351.1781, 707.92) FindByMolecularFeature C23 H24 O3 2 Calomelanol G Calomelanol G [ C25 H20 O7, overall=98.00, db=98.00, Lipid ID=LMPK12140353, METLIN ID=52837 ] Calomelanol G + 449.1478 1.498 98 (450.1551, 9680.33)(451.1584, 2880.28)(452.1599, 700.08) FindByMolecularFeature C25 H20 O7 2 LMPK12140353 Calycanthidine Calycanthidine [ C23 H28 N4, overall=42.70, db=42.70, CAS ID=5516-85-8, KEGG ID=C09097, METLIN ID=67425 ] 5516-85-8 Calycanthidine + 180.116 1.2135 42.7 C09097 (181.1221, 1187.18)(361.24, 1691.65) FindByMolecularFeature C23 H28 N4 2 Candimine Candimine [ C18 H19 N O6, overall=64.85, db=64.85, CAS ID=24585-19-1, KEGG ID=C08520, METLIN ID=67040 ] 24585-19-1 Candimine + 345.1222 2.392 64.85 C08520 (346.1295, 2105.18)(347.1326, 680.49) FindByMolecularFeature C18 H19 N O6 2 Capillartemisin B Capillartemisin B [ C19 H24 O4, overall=69.60, db=69.60, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ] 85819-51-8 Capillartemisin B + 316.1661 1.8085 69.6 C17795 (339.1553, 2630.55)(340.1608, 729.62)(317.1734, 1401.17) FindByMolecularFeature C19 H24 O4 2 Capryloylglycine +7.483 Capryloylglycine [ C10 H19 N O3, overall=85.61, db=85.61, CAS ID=14246-53-8, METLIN ID=5795, HMP ID=HMDB00832 ] 14246-53-8 Capryloylglycine +7.483 + 201.1366 7.483 85.61 (202.1437, 15117.48)(203.1472, 2083.67) FindByMolecularFeature C10 H19 N O3 2 HMDB00832 Cardiogenol C Cardiogenol C [ C13 H16 N4 O2, overall=54.67, db=54.67, CAS ID=671225-39-1, METLIN ID=64802 ] 671225-39-1 Cardiogenol C + 277.1532 2.808 54.67 (278.1605, 2532.03)(279.1621, 1043.43) FindByMolecularFeature C13 H16 N4 O2 2 Carolinianine +4.4344997 Carolinianine [ C16 H24 N2 O2, overall=78.44, db=78.44, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine +4.4344997 + 276.1843 4.4344997 78.44 C09856 (277.1917, 13154.96)(278.1955, 3048.7) FindByMolecularFeature C16 H24 N2 O2 2 Carpipramine Carpipramine [ C28 H38 N4 O, overall=59.77, db=59.77, CAS ID=100482-23-3, KEGG ID=C12896, METLIN ID=69506 ] 100482-23-3 Carpipramine + 463.3307 1.243 59.77 C12896 (464.338, 3452.87)(465.3364, 903.3)(466.3468, 1220.52) FindByMolecularFeature C28 H38 N4 O 2 Carteolol Carteolol [ C16 H24 N2 O3, overall=80.08, db=80.08, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol + 292.1789 1.44 80.08 C06874 (293.1866, 8614.06)(294.1873, 1169.26)(295.1903, 618.59) FindByMolecularFeature C16 H24 N2 O3 2 Carteolol +7.7135 Carteolol [ C16 H24 N2 O3, overall=81.49, db=81.49, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +7.7135 + 292.1787 7.7135 81.49 C06874 (293.1859, 3564.96)(294.1904, 761.51) FindByMolecularFeature C16 H24 N2 O3 2 Castanospermine +2.093 Castanospermine [ C8 H15 N O4, overall=50.96, db=50.96, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ] 79831-76-8 Castanospermine +2.093 + 189.1008 2.093 50.96 C02256 (190.1076, 3419.85)(191.114, 819.96) FindByMolecularFeature C8 H15 N O4 2 Cavinine +2.0180001 Cavinine [ C18 H21 N O6, overall=80.47, db=80.47, CAS ID=58189-38-1, KEGG ID=C08524, METLIN ID=67044 ] 58189-38-1 Cavinine +2.0180001 + 347.1373 2.0180001 80.47 C08524 (348.1446, 5211.2)(349.1466, 1204.94) FindByMolecularFeature C18 H21 N O6 2 CAY10449 CAY10449 [ C19 H21 N3 O2, overall=81.48, db=81.48, METLIN ID=44915 ] CAY10449 + 323.1634 4.3234997 81.48 (324.1707, 16280.0)(325.1736, 4260.65) FindByMolecularFeature C19 H21 N3 O2 2 CAY10492 +2.2529998 CAY10492 [ C17 H22 N3 O2, overall=76.25, db=76.25, CAS ID=252978-89-5, METLIN ID=44967 ] 252978-89-5 CAY10492 +2.2529998 + 322.1531 2.2529998 76.25 (323.1604, 4112.79)(324.1618, 1041.74) FindByMolecularFeature C17 H22 N3 O2 2 CAY10506 CAY10506 [ C20 H26 N2 O4 S3, overall=52.81, db=52.81, CAS ID=292615-75-9, METLIN ID=45162 ] 292615-75-9 CAY10506 + 454.1073 2.0015001 52.81 (455.1147, 5067.68)(456.1161, 1891.14) FindByMolecularFeature C20 H26 N2 O4 S3 2 CAY10506 +2.0825 CAY10506 [ C20 H26 N2 O4 S3, overall=55.82, db=55.82, CAS ID=292615-75-9, METLIN ID=45162 ] 292615-75-9 CAY10506 +2.0825 + 454.107 2.0825 55.82 (455.1139, 3234.75)(456.1171, 1622.98) FindByMolecularFeature C20 H26 N2 O4 S3 2 Cefoxitin Cefoxitin [ C16 H17 N3 O7 S2, overall=57.15, db=57.15, CAS ID=35607-66-0, KEGG ID=C06887, METLIN ID=1591 ] 35607-66-0 Cefoxitin + 444.0762 7.7005 57.15 C06887 (445.083, 3866.03)(446.0861, 1050.29) FindByMolecularFeature C16 H17 N3 O7 S2 2 Cer(d18:1/18:1(11Z)) Cer(d18:1/18:1(11Z)) [ C36 H69 N O3, overall=72.61, db=72.61, METLIN ID=62477, HMP ID=HMDB11774 ] Cer(d18:1/18:1(11Z)) + 580.5541 1.2114999 72.61 (581.5609, 2680.04)(582.5634, 903.9) FindByMolecularFeature C36 H69 N O3 2 HMDB11774 Cer(d18:2/20:0) Cer(d18:2/20:0) [ C38 H73 N O3, overall=60.87, db=60.87, Lipid ID=LMSP02010026, METLIN ID=83725 ] Cer(d18:2/20:0) + 608.5845 1.208 60.87 (609.5926, 2264.9)(610.5943, 1281.11) FindByMolecularFeature C38 H73 N O3 2 LMSP02010026 CGH 2466 CGH 2466 [ C14 H9 Cl2 N3 S, overall=43.87, db=43.87, CAS ID=252198-68-8, KEGG ID=C14128, METLIN ID=69820 ] 252198-68-8 CGH 2466 + 320.9919 2.916 43.87 C14128 (321.9992, 2259.46)(323.0006, 673.54) FindByMolecularFeature C14 H9 Cl2 N3 S 2 Chamazulene Chamazulene [ C14 H16, overall=57.79, db=57.79, KEGG ID=C09633, METLIN ID=41200 ] Chamazulene + 206.1058 1.2055 57.79 C09633 (207.1131, 3415.08)(208.1215, 938.19) FindByMolecularFeature C14 H16 2 Cholest-5-ene Cholest-5-ene [ C27 H46, overall=76.02, db=76.02, Lipid ID=LMST01010243, KEGG ID=C05416, METLIN ID=57681 ] Cholest-5-ene + 387.3863 3.8055 76.02 C05416 (388.3946, 2591.09)(389.3964, 896.54) FindByMolecularFeature C27 H46 2 LMST01010243 Cholic acid glucuronide Cholic acid glucuronide [ C30 H48 O11, overall=50.71, db=50.71, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide + 606.3053 3.236 50.71 (607.3123, 4835.91)(608.316, 2050.54) FindByMolecularFeature C30 H48 O11 2 LMST05010044 Cholic acid glucuronide +3.6834998 Cholic acid glucuronide [ C30 H48 O11, overall=40.06, db=40.06, Lipid ID=LMST05010044, METLIN ID=57962 ] Cholic acid glucuronide +3.6834998 + 606.3051 3.6834998 40.06 (607.3127, 2250.8)(608.3161, 913.84)(609.3243, 706.7) FindByMolecularFeature C30 H48 O11 2 LMST05010044 ciclopirox ciclopirox [ C12 H17 N O2, overall=72.42, db=72.42, CAS ID=29342-05-0, METLIN ID=3961 ] 29342-05-0 ciclopirox + 229.107 6.1285 72.42 (230.1143, 4966.04)(231.1261, 878.65) FindByMolecularFeature C12 H17 N O2 2 cimicifoetiside B cimicifoetiside B [ C39 H60 O11, overall=57.31, db=57.31, Lipid ID=LMST01100007, METLIN ID=57767 ] cimicifoetiside B + 726.3987 1.118 57.31 (727.4059, 7240.26)(728.41, 2843.43) FindByMolecularFeature C39 H60 O11 2 LMST01100007 cis-Caryophyllene +1.087 cis-Caryophyllene [ C14 H22, overall=85.98, db=85.98, CAS ID=13877-93-5, METLIN ID=44280 ] 13877-93-5 cis-Caryophyllene +1.087 + 190.1721 1.087 85.98 (191.1794, 23253.94)(192.1829, 4122.84) FindByMolecularFeature C14 H22 2 cis-Chlorobenzene dihydrodiol cis-Chlorobenzene dihydrodiol [ C6 H4 Cl4 O2, overall=41.70, db=41.70, KEGG ID=C18238, METLIN ID=72084 ] cis-Chlorobenzene dihydrodiol + 247.898 2.1275 41.7 C18238 (248.9055, 1046.08)(265.9316, 1170.95) FindByMolecularFeature C6 H4 Cl4 O2 2 Convolamine Convolamine [ C17 H23 N O4, overall=53.31, db=53.31, CAS ID=500-56-1, KEGG ID=C10854, METLIN ID=68632 ] 500-56-1 Convolamine + 305.1626 1.273 53.31 C10854 (306.1702, 2391.22)(307.1845, 625.27)(308.1579, 513.82)(323.1931, 697.11) FindByMolecularFeature C17 H23 N O4 2 Convoline Convoline [ C16 H21 N O5, overall=63.76, db=63.76, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ] 89783-61-9 Convoline + 307.1444 8.218 63.76 C10855 (308.1517, 15025.75)(309.1528, 2082.69)(615.2948, 4420.65)(616.2995, 1611.83) FindByMolecularFeature C16 H21 N O5 2 coumarin-SAHA coumarin-SAHA [ C18 H22 N2 O5, overall=82.08, db=82.08, METLIN ID=64949 ] coumarin-SAHA + 346.153 1.3295 82.08 (369.1427, 1218.93)(347.1602, 13425.44)(348.163, 3198.73) FindByMolecularFeature C18 H22 N2 O5 2 CPA(18:0) CPA(18:0) [ C21 H41 O6 P, overall=67.77, db=67.77, Lipid ID=LMGP00000055, METLIN ID=75588 ] CPA(18:0) + 442.247 4.26 67.77 (443.2527, 2638.03)(444.2554, 892.84) FindByMolecularFeature C21 H41 O6 P 2 LMGP00000055 Cryptophycin 1 Cryptophycin 1 [ C35 H43 Cl N2 O8, overall=38.23, db=38.23, CAS ID=124689-65-2, KEGG ID=C16877, METLIN ID=71402 ] 124689-65-2 Cryptophycin 1 + 676.2574 1.4755 38.23 C16877 (677.264, 2454.24)(678.2682, 1242.07) FindByMolecularFeature C35 H43 Cl N2 O8 2 Cycleanine +1.8385 Cycleanine [ C38 H42 N2 O6, overall=42.35, db=42.35, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine +1.8385 + 622.2995 1.8385 42.35 C17387 (623.3067, 2392.01)(624.3116, 1228.29) FindByMolecularFeature C38 H42 N2 O6 2 Cyclopentanone Cyclopentanone [ C5 H8 O, overall=44.95, db=44.95, CAS ID=120-92-3, KEGG ID=C00557, METLIN ID=65520 ] 120-92-3 Cyclopentanone + 84.0578 1.1035 44.95 C00557 (191.1064, 761.34)(85.0653, 862.53)(169.1229, 1788.03) FindByMolecularFeature C5 H8 O 2 d-Dethiobiotin d-Dethiobiotin [ C10 H18 N2 O3, overall=55.12, db=55.12, CAS ID=533-48-2, KEGG ID=C01909, METLIN ID=3351, HMP ID=HMDB03581 ] 533-48-2 d-Dethiobiotin + 214.1321 6.6879997 55.12 C01909 (215.1394, 3716.37)(216.1398, 1035.92) FindByMolecularFeature C10 H18 N2 O3 2 HMDB03581 Dehydroabietamide Dehydroabietamide [ C20 H29 N O, overall=56.17, db=56.17, CAS ID=, METLIN ID=44500 ] Dehydroabietamide + 321.2049 7.6605 56.17 (322.2122, 3851.06)(323.2143, 1228.94) FindByMolecularFeature C20 H29 N O 2 Dehydroandrosterone +1.1034999 Dehydroandrosterone [ C19 H28 O2, overall=60.39, db=60.39, Lipid ID=LMST02020103, METLIN ID=57833 ] Dehydroandrosterone +1.1034999 + 288.2095 1.1034999 60.39 (289.2167, 7490.31)(290.2137, 2240.96) FindByMolecularFeature C19 H28 O2 2 LMST02020103 Dehydrofalcarinol Dehydrofalcarinol [ C17 H22 O, overall=99.56, db=99.56, KEGG ID=C17716, METLIN ID=71874 ] Dehydrofalcarinol + 259.1938 4.4575 99.56 C17716 (260.201, 51481.55)(261.2041, 10310.52)(262.2054, 1187.33) FindByMolecularFeature C17 H22 O 2 Demissine Demissine [ C50 H83 N O20, overall=91.31, db=91.31, CAS ID=6077-69-6, KEGG ID=C10803, METLIN ID=68591 ] 6077-69-6 Demissine + 1017.5495 1.079 91.31 C10803 (1018.5567, 4524.34)(1019.5606, 2681.71)(1020.5626, 1099.25) FindByMolecularFeature C50 H83 N O20 2 Deoxymiroestrol +1.077 Deoxymiroestrol [ C20 H22 O5, overall=63.54, db=63.54, KEGG ID=C18164, METLIN ID=72068 ] Deoxymiroestrol +1.077 + 359.1744 1.077 63.54 C18164 (360.1817, 1183.98)(361.1873, 869.13)(362.1854, 1989.02) FindByMolecularFeature C20 H22 O5 2 Depdecin Depdecin [ C11 H16 O5, overall=77.10, db=77.10, Lipid ID=LMFA05000013, METLIN ID=36470 ] Depdecin + 228.0997 1.5365 77.1 (229.1069, 5108.34)(230.1106, 951.53) FindByMolecularFeature C11 H16 O5 2 LMFA05000013 Desacetylcolchicine Desacetylcolchicine [ C20 H23 N O5, overall=72.73, db=72.73, CAS ID=3476-50-4, KEGG ID=C16712, METLIN ID=1913 ] 3476-50-4 Desacetylcolchicine + 374.1843 1.428 72.73 C16712 (375.1916, 5959.07)(376.1994, 1330.84) FindByMolecularFeature C20 H23 N O5 2 Desethylchloroquine Desethylchloroquine [ C16 H22 Cl N3, overall=74.38, db=74.38, CAS ID=1476-52-4, METLIN ID=1727 ] 1476-52-4 Desethylchloroquine + 291.1477 1.6159999 74.38 (292.1552, 3766.43)(293.1585, 940.26)(294.158, 1201.77) FindByMolecularFeature C16 H22 Cl N3 2 Desmethyl rosuvastatin Desmethyl rosuvastatin [ C21 H26 F N3 O6 S, overall=50.10, db=50.10, CAS ID=371775-74-5, METLIN ID=85034 ] 371775-74-5 Desmethyl rosuvastatin + 489.1369 6.061 50.1 (490.1442, 2734.25)(491.1404, 1616.77) FindByMolecularFeature C21 H26 F N3 O6 S 2 Desmethyldescarbamoylnovobiocin Desmethyldescarbamoylnovobiocin [ C29 H33 N O10, overall=46.25, db=46.25, CAS ID=, KEGG ID=C12475, METLIN ID=64594 ] Desmethyldescarbamoylnovobiocin + 572.2328 1.2475 46.25 C12475 (573.24, 2323.43)(574.2421, 1085.93)(575.247, 815.33) FindByMolecularFeature C29 H33 N O10 2 D-Fructofuranose 1,2':2,3'-dianhydride D-Fructofuranose 1,2':2,3'-dianhydride [ C12 H20 O10, overall=84.95, db=84.95, KEGG ID=C04420, METLIN ID=66178 ] D-Fructofuranose 1,2':2,3'-dianhydride + 346.0876 2.612 84.95 C04420 (347.095, 13949.52)(348.0984, 1763.64) FindByMolecularFeature C12 H20 O10 2 DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0) DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0) [ C37 H64 O5, overall=72.37, db=72.37, METLIN ID=58688, HMP ID=HMDB07053 ] DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0) + 605.5006 1.067 72.37 (606.5092, 2462.43)(607.5139, 879.67) FindByMolecularFeature C37 H64 O5 2 HMDB07053 DG(18:0/22:1(13Z)/0:0)[iso2] DG(18:0/22:1(13Z)/0:0)[iso2] [ C43 H82 O5, overall=66.85, db=66.85, Lipid ID=LMGL02010157, CAS ID=, METLIN ID=4499 ] DG(18:0/22:1(13Z)/0:0)[iso2] + 695.6418 3.7354999 66.85 (696.6491, 2903.75)(697.6528, 1407.03) FindByMolecularFeature C43 H82 O5 2 LMGL02010157 DG(18:1(11Z)/18:2(9Z,12Z)/0:0) DG(18:1(11Z)/18:2(9Z,12Z)/0:0) [ C39 H70 O5, overall=59.92, db=59.92, METLIN ID=58772, HMP ID=HMDB07190 ] DG(18:1(11Z)/18:2(9Z,12Z)/0:0) + 640.5038 3.201 59.92 (641.5089, 1537.42)(642.5133, 740.62) FindByMolecularFeature C39 H70 O5 2 HMDB07190 DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] [ C46 H78 O5, overall=66.74, db=66.74, Lipid ID=LMGL02010290, CAS ID=, METLIN ID=4665 ] DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] + 727.6116 1.112 66.74 (728.6189, 2324.06)(729.623, 1105.32) FindByMolecularFeature C46 H78 O5 2 LMGL02010290 DG(O-16:0/18:1(9Z)) DG(O-16:0/18:1(9Z)) [ C37 H72 O4, overall=72.90, db=72.90, Lipid ID=LMGL02020001, CAS ID=, KEGG ID=C13862, METLIN ID=4696 ] DG(O-16:0/18:1(9Z)) + 597.569 1.1110001 72.9 C13862 (598.5763, 2807.81)(599.5795, 1135.6) FindByMolecularFeature C37 H72 O4 2 LMGL02020001 D-Glucose oxime D-Glucose oxime [ C6 H13 N O6, overall=50.47, db=50.47, KEGG ID=C02264, METLIN ID=65741 ] D-Glucose oxime + 195.0717 1.2465 50.47 C02264 (196.079, 5124.23)(197.0858, 670.09) FindByMolecularFeature C6 H13 N O6 2 D-Glutamine D-Glutamine [ C5 H10 N2 O3, overall=77.38, db=77.38, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ] 5959-95-5 D-Glutamine + 146.0694 2.8895001 77.38 C00819 (169.0599, 2997.01)(147.0764, 14928.24)(148.0865, 853.28) FindByMolecularFeature C5 H10 N2 O3 2 Diethyl Oxalpropionate Diethyl Oxalpropionate [ C9 H14 O5, overall=84.87, db=84.87, CAS ID=759-65-9, KEGG ID=C04067, METLIN ID=44744 ] 759-65-9 Diethyl Oxalpropionate + 202.0846 2.2919998 84.87 C04067 (203.0917, 10490.39)(204.0953, 969.02)(205.088, 600.25) FindByMolecularFeature C9 H14 O5 2 Diethylcarbamazine Diethylcarbamazine [ C10 H21 N3 O, overall=87.64, db=87.64, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ] 90-89-1 Diethylcarbamazine + 199.1686 8.5875 87.64 C07968 (200.1759, 5838.62)(201.1788, 703.51) FindByMolecularFeature C10 H21 N3 O 2 Diethylcarbamazine +4.625 Diethylcarbamazine [ C10 H21 N3 O, overall=86.56, db=86.56, CAS ID=90-89-1, KEGG ID=C07968, METLIN ID=2004 ] 90-89-1 Diethylcarbamazine +4.625 + 199.1686 4.625 86.56 C07968 (200.1758, 9493.27)(201.1794, 1188.55) FindByMolecularFeature C10 H21 N3 O 2 Diethylene glycol +7.8655 Diethylene glycol [ C4 H10 O3, overall=85.02, db=85.02, CAS ID=111-46-6, KEGG ID=C14689, METLIN ID=70263 ] 111-46-6 Diethylene glycol +7.8655 + 128.0445 7.8655 85.02 C14689 (129.0518, 13103.48)(130.0564, 781.48)(257.0959, 3733.23)(258.0985, 804.73) FindByMolecularFeature C4 H10 O3 2 Dihomo-PGI2 Dihomo-PGI2 [ C22 H36 O5, overall=68.90, db=68.90, Lipid ID=LMFA03010195, METLIN ID=45950 ] Dihomo-PGI2 + 380.2558 1.338 68.9 (381.2631, 1540.39)(382.2663, 674.6)(383.2678, 515.89) FindByMolecularFeature C22 H36 O5 2 LMFA03010195 Dihydrocelastryl Diacetate Dihydrocelastryl Diacetate [ C33 H44 O6, overall=68.00, db=68.00, CAS ID=, METLIN ID=44211 ] Dihydrocelastryl Diacetate + 553.3418 1.2435 68 (554.3491, 4111.79)(555.3517, 1738.77) FindByMolecularFeature C33 H44 O6 2 Dihydromacarpine Dihydromacarpine [ C22 H19 N O6, overall=78.55, db=78.55, CAS ID=77785-12-7, KEGG ID=C05316, METLIN ID=64389 ] 77785-12-7 Dihydromacarpine + 410.1483 2.0085 78.55 C05316 (411.1556, 3180.28)(412.1579, 909.52) FindByMolecularFeature C22 H19 N O6 2 Dihydroxycarteolol M2 +1.9895 Dihydroxycarteolol M2 [ C16 H24 N2 O5, overall=79.39, db=79.39, CAS ID=, METLIN ID=1556 ] Dihydroxycarteolol M2 +1.9895 + 324.1689 1.9895 79.39 (325.1761, 5382.38)(326.1777, 1192.22) FindByMolecularFeature C16 H24 N2 O5 2 Dihydroxymelphalan +7.2174997 Dihydroxymelphalan [ C13 H20 N2 O4, overall=70.49, db=70.49, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +7.2174997 + 268.1426 7.2174997 70.49 (269.1499, 5146.77)(270.1528, 1284.96) FindByMolecularFeature C13 H20 N2 O4 2 Dinoflagellate luciferin +1.4595001 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=59.02, db=59.02, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +1.4595001 + 588.2945 1.4595001 59.02 C19704 (589.3017, 2693.67)(590.3061, 1756.96) FindByMolecularFeature C33 H40 N4 O6 2 Dinoflagellate luciferin +2.828 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=36.00, db=36.00, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +2.828 + 588.2947 2.828 36 C19704 (589.3036, 1540.19)(590.3045, 907.52)(591.3167, 1971.16)(592.3204, 257.74) FindByMolecularFeature C33 H40 N4 O6 2 Dinoflagellate luciferin +5.998 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=61.05, db=61.05, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +5.998 + 588.2938 5.998 61.05 C19704 (589.3011, 3937.47)(590.308, 1864.13) FindByMolecularFeature C33 H40 N4 O6 2 Diphenylcarbazide +1.3025 Diphenylcarbazide [ C13 H14 N4 O, overall=52.04, db=52.04, CAS ID=140-22-7, KEGG ID=C11232, METLIN ID=68930 ] 140-22-7 Diphenylcarbazide +1.3025 + 259.1418 1.3025 52.04 C11232 (260.1489, 5221.68)(261.1497, 1355.68) FindByMolecularFeature C13 H14 N4 O 2 Dodeca-2(e),4(e)-dienoic acid isobutylamide Dodeca-2(e),4(e)-dienoic acid isobutylamide [ C16 H29 N O, overall=85.62, db=85.62, CAS ID=, METLIN ID=84957 ] Dodeca-2(e),4(e)-dienoic acid isobutylamide + 268.2518 4.756 85.62 (269.2588, 33913.8)(270.2624, 5467.96) FindByMolecularFeature C16 H29 N O 2 Dodecanol Dodecanol [ C12 H26 O, overall=48.77, db=48.77, Lipid ID=LMFA05000001, CAS ID=112-53-8, KEGG ID=C02277, METLIN ID=34482 ] 112-53-8 Dodecanol + 208.183 1.1205 48.77 C02277 (209.1851, 12992.07)(210.191, 2883.6)(417.3667, 618.01) FindByMolecularFeature C12 H26 O 2 LMFA05000001 Doisynoestrol Doisynoestrol [ C19 H22 O3, overall=40.89, db=40.89, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol + 298.1579 1.4745 40.89 C15453 (299.1652, 3820.04)(300.1671, 1268.86)(301.1543, 1212.75) FindByMolecularFeature C19 H22 O3 2 Doisynoestrol +2.0085 Doisynoestrol [ C19 H22 O3, overall=77.64, db=77.64, CAS ID=15372-34-6, KEGG ID=C15453, METLIN ID=70919 ] 15372-34-6 Doisynoestrol +2.0085 + 298.1576 2.0085 77.64 C15453 (299.1649, 3610.47)(300.1679, 952.47) FindByMolecularFeature C19 H22 O3 2 Dopamine glucuronide Dopamine glucuronide [ C14 H19 N O8, overall=68.81, db=68.81, CAS ID=38632-24-5, KEGG ID=C03033, METLIN ID=61651, HMP ID=HMDB10329 ] 38632-24-5 Dopamine glucuronide + 329.1086 6.434 68.81 C03033 (330.1159, 4957.8)(331.1196, 875.98) FindByMolecularFeature C14 H19 N O8 2 HMDB10329 Dopamine glucuronide +6.818 Dopamine glucuronide [ C14 H19 N O8, overall=50.35, db=50.35, CAS ID=38632-24-5, KEGG ID=C03033, METLIN ID=61651, HMP ID=HMDB10329 ] 38632-24-5 Dopamine glucuronide +6.818 + 329.1081 6.818 50.35 C03033 (330.1154, 5102.64)(331.1192, 1300.32) FindByMolecularFeature C14 H19 N O8 2 HMDB10329 Doxepin Doxepin [ C19 H21 N O, overall=70.13, db=70.13, CAS ID=1668-19-5, KEGG ID=C06971, METLIN ID=2463 ] 1668-19-5 Doxepin + 301.1446 8.731 70.13 C06971 (302.1517, 11205.67)(303.1525, 1509.82)(603.2952, 1245.12) FindByMolecularFeature C19 H21 N O 2 D-Phenyllactic acid D-Phenyllactic acid [ C9 H10 O3, overall=63.14, db=63.14, METLIN ID=5547, HMP ID=HMDB00563 ] D-Phenyllactic acid + 166.0641 2.3765001 63.14 (167.0714, 10485.19)(168.0727, 2051.66)(169.0702, 904.37) FindByMolecularFeature C9 H10 O3 2 HMDB00563 Ectoine Ectoine [ C6 H10 N2 O2, overall=79.55, db=79.55, CAS ID=96702-03-3, KEGG ID=C06231, METLIN ID=43384 ] 96702-03-3 Ectoine + 142.0736 7.5264997 79.55 C06231 (143.0809, 12270.56)(144.0829, 1341.69) FindByMolecularFeature C6 H10 N2 O2 2 emedastine emedastine [ C17 H26 N4 O, overall=64.34, db=64.34, CAS ID=, KEGG ID=C07785, METLIN ID=4008 ] emedastine + 302.2106 1.29 64.34 C07785 (325.1994, 2461.74)(326.2023, 763.75)(303.2178, 3241.58)(304.2193, 1061.87)(320.2433, 1725.23) FindByMolecularFeature C17 H26 N4 O 2 Emopamil Emopamil [ C23 H30 N2, overall=64.53, db=64.53, CAS ID=78370-13-5, KEGG ID=C13766, METLIN ID=62871, HMP ID=HMDB12224 ] 78370-13-5 Emopamil + 356.225 3.9705 64.53 C13766 (357.2322, 5165.0)(358.2365, 1580.67) FindByMolecularFeature C23 H30 N2 2 HMDB12224 Enicoflavine +6.347 Enicoflavine [ C10 H13 N O4, overall=66.99, db=66.99, CAS ID=56050-08-9, KEGG ID=C09946, METLIN ID=68033 ] 56050-08-9 Enicoflavine +6.347 + 211.0849 6.347 66.99 C09946 (212.0922, 3389.73)(213.1001, 537.21)(229.1165, 599.21) FindByMolecularFeature C10 H13 N O4 2 ent-8-iso Prostaglandin F2? ent-8-iso Prostaglandin F2? [ C20 H34 O5, overall=79.00, db=79.00, METLIN ID=45340 ] ent-8-iso Prostaglandin F2? + 376.2222 1.3365 79 (377.2294, 6257.69)(378.2322, 1648.1) FindByMolecularFeature C20 H34 O5 2 ent-Corey PG-Lactone Diol +1.6730001 ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=66.23, db=66.23, METLIN ID=64780 ] ent-Corey PG-Lactone Diol +1.6730001 + 268.1679 1.6730001 66.23 (269.1752, 6502.56)(270.1783, 1361.56)(271.1832, 1742.33) FindByMolecularFeature C15 H24 O4 2 Ephedroxane Ephedroxane [ C11 H13 N O2, overall=47.56, db=47.56, CAS ID=16251-46-0, KEGG ID=C17902, METLIN ID=71935 ] 16251-46-0 Ephedroxane + 191.0949 6.5635 47.56 C17902 (192.1018, 2437.27)(209.1292, 1939.73) FindByMolecularFeature C11 H13 N O2 2 Epinine Epinine [ C9 H13 N O2, overall=82.68, db=82.68, CAS ID=501-15-5, KEGG ID=C07453, METLIN ID=66649 ] 501-15-5 Epinine + 167.0948 3.215 82.68 C07453 (168.1021, 11197.92)(169.1038, 1365.77) FindByMolecularFeature C9 H13 N O2 2 Epithienamycin B Epithienamycin B [ C13 H16 N2 O5 S, overall=47.56, db=47.56, KEGG ID=C17396, METLIN ID=71661 ] Epithienamycin B + 312.078 4.0550003 47.56 C17396 (335.0673, 3178.13)(313.0854, 4018.18) FindByMolecularFeature C13 H16 N2 O5 S 2 Epoxy (4,5?)-4,5-Dihydrosantonin Epoxy (4,5?)-4,5-Dihydrosantonin [ C15 H18 O4, overall=79.61, db=79.61, CAS ID=, METLIN ID=43595 ] Epoxy (4,5?)-4,5-Dihydrosantonin + 262.1208 1.339 79.61 (263.1281, 10254.89)(264.1337, 1710.61) FindByMolecularFeature C15 H18 O4 2 Estradiol-17-phenylpropionate Estradiol-17-phenylpropionate [ C27 H32 O3, overall=81.06, db=81.06, CAS ID=26443-03-8, KEGG ID=C14645, METLIN ID=70228 ] 26443-03-8 Estradiol-17-phenylpropionate + 426.2183 1.1835 81.06 C14645 (427.2249, 3048.93)(428.2274, 850.17) FindByMolecularFeature C27 H32 O3 2 Ethyl 3-(N-butylacetamido)propionate +6.391 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=80.07, db=80.07, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate +6.391 + 215.1522 6.391 80.07 C18830 (216.1594, 3963.54)(217.1633, 695.9) FindByMolecularFeature C11 H21 N O3 2 Ethyl syringate Ethyl syringate [ C11 H14 O5, overall=74.86, db=74.86, CAS ID=3943-80-4, METLIN ID=84963 ] 3943-80-4 Ethyl syringate + 243.1111 3.4495 74.86 (244.118, 5478.56)(245.1224, 1044.74) FindByMolecularFeature C11 H14 O5 2 Ethyl syringate +1.6365 Ethyl syringate [ C11 H14 O5, overall=52.54, db=52.54, CAS ID=3943-80-4, METLIN ID=84963 ] 3943-80-4 Ethyl syringate +1.6365 + 243.1114 1.6365 52.54 (244.1193, 1546.01)(245.1282, 768.89)(246.1194, 2681.02) FindByMolecularFeature C11 H14 O5 2 Ethyl-imidazole carboxylate Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=63.45, db=63.45, CAS ID=23785-21-9, METLIN ID=2646 ] 23785-21-9 Ethyl-imidazole carboxylate + 140.0585 7.7165 63.45 (141.0658, 5365.63)(142.0676, 1024.93) FindByMolecularFeature C6 H8 N2 O2 2 Ethylketocyclazocine Ethylketocyclazocine [ C19 H25 N O2, overall=64.04, db=64.04, CAS ID=36292-66-7, KEGG ID=C11795, METLIN ID=69225 ] 36292-66-7 Ethylketocyclazocine + 321.1687 1.4495001 64.04 C11795 (322.1762, 4821.3)(323.1824, 1457.17) FindByMolecularFeature C19 H25 N O2 2 Ethyl-p-coumarate Ethyl-p-coumarate [ C11 H12 O3, overall=54.87, db=54.87, CAS ID=2979-06-8, METLIN ID=84964 ] 6/8/2979 Ethyl-p-coumarate + 192.0816 1.7019999 54.87 (215.0702, 2209.63)(193.0896, 2508.02)(210.1152, 7689.29)(211.1158, 726.27) FindByMolecularFeature C11 H12 O3 2 Fagomine Fagomine [ C6 H13 N O3, overall=79.93, db=79.93, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine + 147.0896 2.4685001 79.93 C10144 (148.0969, 5263.7)(149.0994, 624.17) FindByMolecularFeature C6 H13 N O3 2 Fampridine +5.4175 Fampridine [ C5 H6 N2, overall=65.12, db=65.12, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 Fampridine +5.4175 + 94.0528 5.4175 65.12 C13728 (95.0604, 4923.16)(96.0627, 884.59)(112.0866, 3817.32) FindByMolecularFeature C5 H6 N2 2 Farfugin A Farfugin A [ C15 H18 O, overall=49.42, db=49.42, METLIN ID=53416 ] Farfugin A + 214.1346 4.017 49.42 (215.1408, 2450.32)(216.1539, 974.5) FindByMolecularFeature C15 H18 O 2 Fasoracetam Fasoracetam [ C10 H16 N2 O2, overall=70.34, db=70.34, CAS ID=110958-19-5, KEGG ID=C13311, METLIN ID=69559 ] 110958-19-5 Fasoracetam + 196.1214 6.0889997 70.34 C13311 (197.1286, 5026.03)(198.1312, 1078.45) FindByMolecularFeature C10 H16 N2 O2 2 Felbamate Felbamate [ C11 H14 N2 O4, overall=80.49, db=80.49, CAS ID=25451-15-4, KEGG ID=C07501, METLIN ID=2654 ] 25451-15-4 Felbamate + 238.096 1.8640001 80.49 C07501 (239.1032, 5176.25)(240.1056, 887.79) FindByMolecularFeature C11 H14 N2 O4 2 Fenuron Fenuron [ C9 H12 N2 O, overall=77.27, db=77.27, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron + 186.0756 2.1564999 77.27 C11224 (187.0828, 42631.77)(188.0867, 3975.93) FindByMolecularFeature C9 H12 N2 O 2 Ferimzone Ferimzone [ C15 H18 N4, overall=47.60, db=47.60, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ] 89269-64-7 Ferimzone + 254.1525 1.3645 47.6 C18579 (531.2918, 808.41)(255.1605, 1840.62)(526.3354, 894.76) FindByMolecularFeature C15 H18 N4 2 Filicin Filicin [ C36 H44 O12, overall=53.82, db=53.82, CAS ID=4482-83-1, KEGG ID=C10693, METLIN ID=68501 ] 4482-83-1 Filicin + 668.2859 5.9960003 53.82 C10693 (691.2755, 1209.25)(669.293, 1830.27)(670.2971, 953.01) FindByMolecularFeature C36 H44 O12 2 Flavoxate Flavoxate [ C24 H25 N O4, overall=90.24, db=90.24, CAS ID=15301-69-6, KEGG ID=C07809, METLIN ID=66745 ] 15301-69-6 Flavoxate + 408.2051 1.4725 90.24 C07809 (409.2123, 28119.33)(410.2157, 7428.32)(411.224, 2171.43) FindByMolecularFeature C24 H25 N O4 2 Fluenetil Fluenetil [ C16 H15 F O2, overall=78.29, db=78.29, CAS ID=4301-50-2, KEGG ID=C19031, METLIN ID=72782 ] 4301-50-2 Fluenetil + 258.1047 1.62 78.29 C19031 (281.0962, 714.25)(259.1119, 14776.12)(260.1177, 2872.83) FindByMolecularFeature C16 H15 F O2 2 flumethasone pivalate flumethasone pivalate [ C27 H36 F2 O6, overall=60.39, db=60.39, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate + 511.2777 2.0774999 60.39 (512.2851, 7008.96)(513.2881, 2328.81) FindByMolecularFeature C27 H36 F2 O6 2 flumethasone pivalate +3.5254998 flumethasone pivalate [ C27 H36 F2 O6, overall=49.70, db=49.70, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate +3.5254998 + 494.2512 3.5254998 49.7 (517.2397, 2036.18)(495.2585, 2386.01)(496.2613, 1231.09)(512.2865, 2992.76)(513.2882, 987.72) FindByMolecularFeature C27 H36 F2 O6 2 Flupenthixol-O-glucuronide +6.056 Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=68.41, db=68.41, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide +6.056 + 642.2346 6.056 68.41 (643.2411, 5910.43)(644.2438, 1854.35) FindByMolecularFeature C29 H34 F3 N3 O7 S 2 Fluvoxamine +6.495 Fluvoxamine [ C15 H21 F3 N2 O2, overall=47.85, db=47.85, CAS ID=54739-18-3, KEGG ID=C07571, METLIN ID=2949 ] 54739-18-3 Fluvoxamine +6.495 + 318.1575 6.495 47.85 C07571 (319.1667, 1429.21)(637.3216, 2669.48)(638.3236, 1142.61) FindByMolecularFeature C15 H21 F3 N2 O2 2 Formyl-5-hydroxykynurenamine Formyl-5-hydroxykynurenamine [ C10 H12 N2 O3, overall=42.51, db=42.51, CAS ID=, KEGG ID=C05647, METLIN ID=63540 ] Formyl-5-hydroxykynurenamine + 208.0853 2.584 42.51 C05647 (209.0924, 4828.31)(210.1013, 1320.48) FindByMolecularFeature C10 H12 N2 O3 2 Fumonisin A1 Fumonisin A1 [ C36 H61 N O16, overall=67.39, db=67.39, Lipid ID=LMSP01080026, METLIN ID=53926 ] Fumonisin A1 + 763.3993 1.1884999 67.39 (764.4066, 5727.94)(765.4086, 2396.4) FindByMolecularFeature C36 H61 N O16 2 LMSP01080026 Furafylline Furafylline [ C12 H12 N4 O3, overall=60.26, db=60.26, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline + 260.088 2.913 60.26 (261.0953, 16613.91)(262.099, 1920.62) FindByMolecularFeature C12 H12 N4 O3 2 Fusicoccin H Fusicoccin H [ C26 H42 O8, overall=78.24, db=78.24, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ] 50906-51-9 Fusicoccin H + 482.288 2.3335 78.24 C09093 (483.2941, 2397.92)(500.3218, 8542.43)(501.3251, 2674.64) FindByMolecularFeature C26 H42 O8 2 GA GA [ C17 H19 N3 O2, overall=82.49, db=82.49, KEGG ID=C11484, METLIN ID=69060 ] GA + 297.1481 4.515 82.49 C11484 (298.1554, 12305.87)(299.1582, 2874.77) FindByMolecularFeature C17 H19 N3 O2 2 Gabunine Gabunine [ C42 H50 N4 O5, overall=48.57, db=48.57, CAS ID=1357-30-8, KEGG ID=C09195, METLIN ID=67505 ] 1357-30-8 Gabunine + 707.4089 1.198 48.57 C09195 (708.4155, 3574.98)(709.4207, 1531.82) FindByMolecularFeature C42 H50 N4 O5 2 Gibberellin A9 Gibberellin A9 [ C19 H24 O4, overall=68.60, db=68.60, KEGG ID=C11863, METLIN ID=41232 ] Gibberellin A9 + 316.1675 3.0365 68.6 C11863 (317.1748, 4986.42)(318.1805, 1435.71) FindByMolecularFeature C19 H24 O4 2 Gingerdione Gingerdione [ C17 H24 O4, overall=46.27, db=46.27, CAS ID=61871-71-4, KEGG ID=C10459, METLIN ID=68340 ] 61871-71-4 Gingerdione + 292.169 1.0875 46.27 C10459 (293.1771, 2256.51)(310.2019, 3694.56) FindByMolecularFeature C17 H24 O4 2 Gln Asn Tyr Gln Asn Tyr [ C18 H25 N5 O7, overall=59.78, db=59.78, METLIN ID=21152 ] Gln Asn Tyr + 440.2023 1.1075 59.78 (441.2089, 2096.16)(442.2107, 869.97) FindByMolecularFeature C18 H25 N5 O7 2 Gloriosine Gloriosine [ C21 H23 N O6, overall=81.86, db=81.86, CAS ID=7411-12-3, KEGG ID=C19981, METLIN ID=73468 ] 12/3/7411 Gloriosine + 385.1534 1.0534999 81.86 C19981 (386.1606, 5388.57)(387.1638, 1277.96) FindByMolecularFeature C21 H23 N O6 2 Glu Gln Glu Gln [ C10 H17 N3 O6, overall=78.46, db=78.46, METLIN ID=23922 ] Glu Gln + 275.1117 7.3415 78.46 (276.119, 4020.24)(277.1224, 717.0) FindByMolecularFeature C10 H17 N3 O6 2 Glu Gln +7.4525 Glu Gln [ C10 H17 N3 O6, overall=70.64, db=70.64, METLIN ID=23922 ] Glu Gln +7.4525 + 275.1117 7.4525 70.64 (276.119, 4937.0)(277.1222, 1069.64) FindByMolecularFeature C10 H17 N3 O6 2 Glu Ile Glu Ile [ C11 H20 N2 O5, overall=62.69, db=62.69, METLIN ID=23727 ] Glu Ile + 260.1375 7.9119997 62.69 (261.1442, 3455.96)(262.1463, 908.67) FindByMolecularFeature C11 H20 N2 O5 2 Glu-P-2 Glu-P-2 [ C10 H8 N4, overall=81.35, db=81.35, CAS ID=67730-10-3, KEGG ID=C19245, METLIN ID=72966 ] 67730-10-3 Glu-P-2 + 184.0743 2.293 81.35 C19245 (185.0815, 6381.13)(186.0843, 1039.41) FindByMolecularFeature C10 H8 N4 2 Gly Ile Ala Gly Ile Ala [ C11 H21 N3 O4, overall=65.50, db=65.50, METLIN ID=20118 ] Gly Ile Ala + 259.1535 6.8424997 65.5 (260.1608, 5809.45)(261.1598, 1221.85) FindByMolecularFeature C11 H21 N3 O4 2 Gly Tyr Asp Gly Tyr Asp [ C15 H19 N3 O7, overall=44.32, db=44.32, METLIN ID=20888 ] Gly Tyr Asp + 375.1015 1.6405001 44.32 (376.1092, 3137.63)(377.111, 1074.44) FindByMolecularFeature C15 H19 N3 O7 2 Glycolic acid Glycolic acid [ C2 H4 O3, overall=41.23, db=41.23, Lipid ID=LMFA01050148, CAS ID=79-14-1, KEGG ID=C00160, METLIN ID=3219, HMP ID=HMDB00115 ] 79-14-1 Glycolic acid + 76.0148 7.6975 41.23 C00160 (77.0224, 3881.81)(170.0635, 3450.2)(171.0746, 1199.27)(153.0367, 2601.36) FindByMolecularFeature C2 H4 O3 2 HMDB00115 LMFA01050148 Goniothalenol Goniothalenol [ C13 H12 O4, overall=59.91, db=59.91, CAS ID=65408-91-5, KEGG ID=C09930, METLIN ID=68020 ] 65408-91-5 Goniothalenol + 249.1007 1.9530001 59.91 C09930 (250.1081, 5214.49)(251.1098, 1547.91) FindByMolecularFeature C13 H12 O4 2 Granisetron Granisetron [ C18 H24 N4 O, overall=49.47, db=49.47, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ] 109889-09-0 Granisetron + 334.178 1.474 49.47 C07023 (335.1853, 4543.2)(336.1906, 1130.92)(337.1722, 1108.28) FindByMolecularFeature C18 H24 N4 O 2 Granisetron +3.0314999 Granisetron [ C18 H24 N4 O, overall=66.44, db=66.44, CAS ID=109889-09-0, KEGG ID=C07023, METLIN ID=3139 ] 109889-09-0 Granisetron +3.0314999 + 334.1778 3.0314999 66.44 C07023 (335.1857, 3858.56)(336.1889, 1160.36) FindByMolecularFeature C18 H24 N4 O 2 Halfordinol Halfordinol [ C14 H10 N2 O2, overall=67.41, db=67.41, CAS ID=4210-82-6, KEGG ID=C10596, METLIN ID=68416 ] 4210-82-6 Halfordinol + 255.1021 7.7 67.41 C10596 (256.1094, 5444.21)(257.1124, 1338.83) FindByMolecularFeature C14 H10 N2 O2 2 HC Yellow No. 4 HC Yellow No. 4 [ C10 H14 N2 O5, overall=44.26, db=44.26, CAS ID=59820-43-8, KEGG ID=C19431, METLIN ID=73131 ] 59820-43-8 HC Yellow No. 4 + 242.0909 1.5745001 44.26 C19431 (265.0804, 2704.75)(243.098, 2439.4) FindByMolecularFeature C10 H14 N2 O5 2 Herbimycin Herbimycin [ C30 H42 N2 O9, overall=45.56, db=45.56, CAS ID=70563-58-5, KEGG ID=C11225, METLIN ID=68926 ] 70563-58-5 Herbimycin + 591.317 1.24 45.56 C11225 (592.3243, 8739.82)(593.3316, 5738.54)(594.3344, 2343.78)(595.3351, 393.31) FindByMolecularFeature C30 H42 N2 O9 2 Hexanoylglycine +6.0629997 Hexanoylglycine [ C8 H15 N O3, overall=21.01, db=21.01, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +6.0629997 + 173.1075 6.0629997 21.01 (196.0971, 5049.09)(174.1134, 1901.61) FindByMolecularFeature C8 H15 N O3 2 HMDB00701 Hildgardtene Hildgardtene [ C21 H20 O3, overall=56.79, db=56.79, Lipid ID=LMPK12020282, METLIN ID=47498 ] Hildgardtene + 320.1378 1.8629999 56.79 (343.131, 923.58)(321.1451, 5322.76)(322.1479, 1240.75) FindByMolecularFeature C21 H20 O3 2 LMPK12020282 His Arg His Arg [ C12 H21 N7 O3, overall=60.89, db=60.89, METLIN ID=23861 ] His Arg + 311.173 4.892 60.89 (312.1803, 11619.99)(313.184, 2361.57) FindByMolecularFeature C12 H21 N7 O3 2 His Lys +2.8639998 His Lys [ C12 H21 N5 O3, overall=79.77, db=79.77, METLIN ID=23848 ] His Lys +2.8639998 + 283.1631 2.8639998 79.77 (284.1703, 5769.88)(285.174, 890.78) FindByMolecularFeature C12 H21 N5 O3 2 His Pro +6.7775 His Pro [ C11 H16 N4 O3, overall=79.41, db=79.41, METLIN ID=23935 ] His Pro +6.7775 + 269.1488 6.7775 79.41 (270.1561, 15690.62)(271.1607, 2675.23) FindByMolecularFeature C11 H16 N4 O3 2 Histidylleucine +2.924 Histidylleucine [ C12 H20 N4 O3, overall=70.57, db=70.57, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine +2.924 + 268.1528 2.924 70.57 C05010 (269.1598, 6132.98)(270.1641, 1362.59)(286.1868, 5869.46)(287.1897, 898.08) FindByMolecularFeature C12 H20 N4 O3 2 Homatropine +4.5395 Homatropine [ C16 H21 N O3, overall=68.31, db=68.31, CAS ID=87-00-3, KEGG ID=C07814, METLIN ID=3162 ] 87-00-3 Homatropine +4.5395 + 275.1519 4.5395 68.31 C07814 (276.1592, 6333.54)(277.1622, 1866.57) FindByMolecularFeature C16 H21 N O3 2 Hydroxybupropion Hydroxybupropion [ C13 H20 Cl N O2, overall=84.50, db=84.50, CAS ID=, METLIN ID=1445 ] Hydroxybupropion + 257.1183 4.2265 84.5 (258.1256, 7282.83)(259.1296, 1726.13)(260.1234, 2513.33) FindByMolecularFeature C13 H20 Cl N O2 2 Hydroxyphenoxyethylaminohydroxypropanol +1.6329999 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=63.17, db=63.17, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +1.6329999 + 227.1169 1.6329999 63.17 (250.1064, 1078.95)(228.1237, 5109.19)(229.128, 1205.04) FindByMolecularFeature C11 H17 N O4 2 Hydroxyphenoxyethylaminohydroxypropanol +6.7525 Hydroxyphenoxyethylaminohydroxypropanol [ C11 H17 N O4, overall=51.70, db=51.70, CAS ID=114849-42-2, METLIN ID=1575 ] 114849-42-2 Hydroxyphenoxyethylaminohydroxypropanol +6.7525 + 227.1162 6.7525 51.7 (228.1235, 2826.61)(229.1284, 1201.83) FindByMolecularFeature C11 H17 N O4 2 Hypaphorine Hypaphorine [ C14 H19 N2 O2, overall=97.66, db=97.66, CAS ID=487-58-1, KEGG ID=C09213, METLIN ID=67522 ] 487-58-1 Hypaphorine + 246.1372 5.602 97.66 C09213 (269.1265, 1502.39)(247.1444, 25321.06)(248.1475, 4293.92)(249.1559, 602.64) FindByMolecularFeature C14 H19 N2 O2 2 Hypusine Hypusine [ C10 H23 N3 O3, overall=52.93, db=52.93, CAS ID=34994-11-1, METLIN ID=61996, HMP ID=HMDB11140 ] 34994-11-1 Hypusine + 233.1743 8.9865 52.93 (234.1816, 3786.65)(235.1878, 945.24) FindByMolecularFeature C10 H23 N3 O3 2 HMDB11140 Imidazoleacetic acid Imidazoleacetic acid [ C5 H6 N2 O2, overall=84.28, db=84.28, CAS ID=645-65-8, KEGG ID=C02835, METLIN ID=6445, HMP ID=HMDB02024 ] 645-65-8 Imidazoleacetic acid + 126.0428 7.1099997 84.28 C02835 (127.05, 6851.65)(128.0531, 630.58) FindByMolecularFeature C5 H6 N2 O2 2 HMDB02024 Immepip +9.62 Immepip [ C9 H15 N3, overall=80.39, db=80.39, CAS ID=151070-83-6, KEGG ID=C17932, METLIN ID=71954 ] 151070-83-6 Immepip +9.62 + 182.1533 9.62 80.39 C17932 (183.1605, 17110.29)(184.1618, 2626.12) FindByMolecularFeature C9 H15 N3 2 Indole-3-carboxaldehyde Indole-3-carboxaldehyde [ C9 H7 N O, overall=82.98, db=82.98, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 Indole-3-carboxaldehyde + 145.0529 2.099 82.98 C08493 (146.0602, 11428.33)(147.0637, 1603.05)(308.1347, 1641.01) FindByMolecularFeature C9 H7 N O 2 Ipconazole Ipconazole [ C18 H24 Cl N3 O, overall=47.98, db=47.98, CAS ID=125225-28-7, KEGG ID=C18471, METLIN ID=72277 ] 125225-28-7 Ipconazole + 333.1579 1.4384999 47.98 C18471 (334.1657, 3261.96)(335.1748, 1126.05) FindByMolecularFeature C18 H24 Cl N3 O 2 Ipecac (Psychotrine) Ipecac (Psychotrine) [ C28 H36 N2 O4, overall=39.88, db=39.88, CAS ID=7633-29-6, KEGG ID=C09612, METLIN ID=836 ] 7633-29-6 Ipecac (Psychotrine) + 481.2905 6.2005 39.88 C09612 (482.2978, 2606.97)(483.2982, 1023.44) FindByMolecularFeature C28 H36 N2 O4 2 Iprovalicarb +7.3225 Iprovalicarb [ C18 H28 N2 O3, overall=84.97, db=84.97, CAS ID=140923-17-7, KEGG ID=C18866, METLIN ID=72628 ] 140923-17-7 Iprovalicarb +7.3225 + 320.21 7.3225 84.97 C18866 (321.2173, 8734.84)(322.2202, 1917.11) FindByMolecularFeature C18 H28 N2 O3 2 Isofenphos Isofenphos [ C15 H24 N O4 P S, overall=58.74, db=58.74, CAS ID=25311-71-1, KEGG ID=C11002, METLIN ID=68762 ] 25311-71-1 Isofenphos + 345.1157 1.6935 58.74 C11002 (346.123, 3700.42)(347.126, 1431.68) FindByMolecularFeature C15 H24 N O4 P S 2 Isopropenylacetic acid Isopropenylacetic acid [ C5 H8 O2, overall=68.73, db=68.73, Lipid ID=LMFA01020110, CAS ID=, METLIN ID=4635 ] Isopropenylacetic acid + 100.0534 6.4565 68.73 (101.0607, 6550.7)(102.0614, 662.81) FindByMolecularFeature C5 H8 O2 2 LMFA01020110 Istamycin AO +5.0875 Istamycin AO [ C13 H27 N3 O7, overall=73.18, db=73.18, KEGG ID=C17982, METLIN ID=71978 ] Istamycin AO +5.0875 + 337.1866 5.0875 73.18 C17982 (697.3618, 942.93)(338.1941, 1790.41)(355.2203, 24754.98)(356.2232, 2753.13) FindByMolecularFeature C13 H27 N3 O7 2 I-Urobilin +2.394 I-Urobilin [ C33 H42 N4 O6, overall=58.56, db=58.56, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +2.394 + 590.3094 2.394 58.56 C05794 (591.318, 2125.06)(592.3197, 1391.78) FindByMolecularFeature C33 H42 N4 O6 2 HMDB04160 Jasplakinolide Jasplakinolide [ C36 H45 Br N4 O6, overall=61.17, db=61.17, CAS ID=102396-24-7, KEGG ID=C16883, METLIN ID=71406 ] 102396-24-7 Jasplakinolide + 730.2376 1.026 61.17 C16883 (731.2442, 1674.31)(732.2396, 1432.25)(733.2411, 671.89) FindByMolecularFeature C36 H45 Br N4 O6 2 Juvabione Juvabione [ C16 H26 O3, overall=55.87, db=55.87, CAS ID=17904-27-7, KEGG ID=C09693, METLIN ID=67888 ] 17904-27-7 Juvabione + 266.188 1.2425001 55.87 C09693 (555.3582, 620.89)(267.1953, 4229.03)(268.1959, 1332.33) FindByMolecularFeature C16 H26 O3 2 Karakoline Karakoline [ C22 H35 N O4, overall=51.47, db=51.47, CAS ID=39089-30-0, KEGG ID=C08693, METLIN ID=67127 ] 39089-30-0 Karakoline + 399.2364 6.7005 51.47 C08693 (400.2437, 2414.72)(401.2484, 1151.55) FindByMolecularFeature C22 H35 N O4 2 Karwinaphthol B Karwinaphthol B [ C17 H20 O4, overall=20.31, db=20.31, CAS ID=98891-35-1, KEGG ID=C09942, METLIN ID=68029 ] 98891-35-1 Karwinaphthol B + 288.1331 4.498 20.31 C09942 (311.1222, 2617.69)(289.1401, 2880.67) FindByMolecularFeature C17 H20 O4 2 Ketamine Ketamine [ C13 H16 Cl N O, overall=78.08, db=78.08, CAS ID=6740-88-1, KEGG ID=C07525, METLIN ID=881 ] 6740-88-1 Ketamine + 237.0927 3.997 78.08 C07525 (238.1, 6491.78)(239.1039, 1193.88)(240.0978, 3326.14)(241.1003, 436.09) FindByMolecularFeature C13 H16 Cl N O 2 l-2-hydroxy-decanoic acid +1.3299999 l-2-hydroxy-decanoic acid [ C10 H20 O3, overall=21.36, db=21.36, METLIN ID=35599 ] l-2-hydroxy-decanoic acid +1.3299999 + 188.1439 1.3299999 21.36 (211.1332, 11023.53)(189.1483, 1372.23) FindByMolecularFeature C10 H20 O3 2 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +7.3190002 L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=47.50, db=47.50, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +7.3190002 + 225.1006 7.3190002 47.5 (226.1084, 1883.89)(243.1341, 2563.39) FindByMolecularFeature C11 H15 N O4 2 Laserpitin Laserpitin [ C25 H38 O7, overall=73.40, db=73.40, CAS ID=7067-12-1, KEGG ID=C09697, METLIN ID=67891 ] 12/1/7067 Laserpitin + 450.2626 1.4779999 73.4 C09697 (451.2702, 4066.76)(452.2719, 1301.92) FindByMolecularFeature C25 H38 O7 2 L-beta-aspartyl-L-alanine +2.147 L-beta-aspartyl-L-alanine [ C7 H12 N2 O5, overall=81.12, db=81.12, METLIN ID=62011, HMP ID=HMDB11162 ] L-beta-aspartyl-L-alanine +2.147 + 204.0752 2.147 81.12 (205.0824, 18655.79)(206.0865, 2037.73)(222.1104, 1233.53) FindByMolecularFeature C7 H12 N2 O5 2 HMDB11162 Lentiginosine +1.3425 Lentiginosine [ C8 H15 N O2, overall=50.68, db=50.68, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.3425 + 157.11 1.3425 50.68 C10155 (158.1173, 5286.01)(159.1178, 1330.88)(175.1418, 972.42) FindByMolecularFeature C8 H15 N O2 2 Lepidissipyrone Lepidissipyrone [ C24 H22 O7, overall=63.63, db=63.63, Lipid ID=LMPK12140212, METLIN ID=52701 ] Lepidissipyrone + 422.1396 5.44 63.63 (423.1469, 5844.55)(424.1501, 1423.06) FindByMolecularFeature C24 H22 O7 2 LMPK12140212 Leu Ala +7.8645 Leu Ala [ C9 H18 N2 O3, overall=56.53, db=56.53, CAS ID=, METLIN ID=44685 ] Leu Ala +7.8645 + 202.1325 7.8645 56.53 (203.1398, 2910.8)(204.1416, 936.7) FindByMolecularFeature C9 H18 N2 O3 2 Leu Ala His Leu Ala His [ C15 H25 N5 O4, overall=40.67, db=40.67, METLIN ID=16975 ] Leu Ala His + 361.1712 4.1635 40.67 (362.1781, 2843.39)(363.1773, 909.89) FindByMolecularFeature C15 H25 N5 O4 2 Leu His Thr Leu His Thr [ C16 H27 N5 O5, overall=55.78, db=55.78, METLIN ID=23028 ] Leu His Thr + 391.1813 4.3655 55.78 (392.1886, 3613.05)(393.1975, 1210.28) FindByMolecularFeature C16 H27 N5 O5 2 Leucomethylene blue (Reduced Methylene Blue) Leucomethylene blue (Reduced Methylene Blue) [ C16 H19 N3 S, overall=68.32, db=68.32, CAS ID=613-11-6, KEGG ID=C05721, METLIN ID=1223 ] 613-11-6 Leucomethylene blue (Reduced Methylene Blue) + 302.1549 8.2005005 68.32 C05721 (303.1622, 7746.43)(304.1658, 1661.52) FindByMolecularFeature C16 H19 N3 S 2 Leupeptin +1.1719999 Leupeptin [ C20 H38 N6 O4, overall=64.58, db=64.58, CAS ID=24365-47-7, KEGG ID=C01591, METLIN ID=65617 ] 24365-47-7 Leupeptin +1.1719999 + 426.2966 1.1719999 64.58 C01591 (427.3039, 2577.9)(428.3068, 942.84)(444.3311, 1270.68) FindByMolecularFeature C20 H38 N6 O4 2 Leu-Val-OH Leu-Val-OH [ C16 H22 N2 O6, overall=53.31, db=53.31, METLIN ID=65129 ] Leu-Val-OH + 338.1482 1.8245 53.31 (361.1369, 787.97)(339.1557, 3002.1)(340.1605, 1291.4) FindByMolecularFeature C16 H22 N2 O6 2 Levofuraltadone Levofuraltadone [ C13 H16 N4 O6, overall=71.28, db=71.28, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ] 3795-88-8 Levofuraltadone + 346.0877 4.0065002 71.28 C19267 (347.0949, 5672.32)(348.0976, 1275.9) FindByMolecularFeature C13 H16 N4 O6 2 Levofuraltadone +3.7035 Levofuraltadone [ C13 H16 N4 O6, overall=66.60, db=66.60, CAS ID=3795-88-8, KEGG ID=C19267, METLIN ID=72985 ] 3795-88-8 Levofuraltadone +3.7035 + 346.0875 3.7035 66.6 C19267 (347.0948, 3073.62)(348.1003, 718.2) FindByMolecularFeature C13 H16 N4 O6 2 L-Glutamic acid n-butyl ester L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=53.63, db=53.63, CAS ID=152726-66-4, METLIN ID=3544 ] 152726-66-4 L-Glutamic acid n-butyl ester + 203.1146 6.0675 53.63 (204.1226, 3186.21)(205.129, 835.68) FindByMolecularFeature C9 H17 N O4 2 L-glycyl-L-hydroxyproline L-glycyl-L-hydroxyproline [ C7 H12 N2 O4, overall=45.37, db=45.37, METLIN ID=62021, HMP ID=HMDB11173 ] L-glycyl-L-hydroxyproline + 188.0802 6.201 45.37 (211.0696, 2171.48)(189.0875, 1380.15) FindByMolecularFeature C7 H12 N2 O4 2 HMDB11173 L-Homotyrosine +1.618 L-Homotyrosine [ C10 H13 N O3, overall=51.98, db=51.98, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +1.618 + 195.09 1.618 51.98 C18622 (196.0973, 3305.24)(197.0971, 978.29) FindByMolecularFeature C10 H13 N O3 2 Linoleamide Linoleamide [ C18 H33 N O, overall=84.68, db=84.68, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ] Linoleamide + 279.256 1.1600001 84.68 (280.2633, 4657.13)(281.2656, 925.73) FindByMolecularFeature C18 H33 N O 2 LMFA08010008 Linoleamide +4.9425 Linoleamide [ C18 H33 N O, overall=71.54, db=71.54, Lipid ID=LMFA08010008, CAS ID=, METLIN ID=43435 ] Linoleamide +4.9425 + 296.2827 4.9425 71.54 (297.2901, 4646.48)(298.2934, 1428.38) FindByMolecularFeature C18 H33 N O 2 LMFA08010008 lithocholic acid sulfate +6.3030005 lithocholic acid sulfate [ C24 H40 O6 S, overall=67.26, db=67.26, Lipid ID=LMST05020015, CAS ID=34669-57-3, METLIN ID=210, HMP ID=HMDB00907 ] 34669-57-3 lithocholic acid sulfate +6.3030005 + 473.2858 6.3030005 67.26 (474.2914, 5272.1)(475.2936, 1316.79)(476.3039, 364.48) FindByMolecularFeature C24 H40 O6 S 2 HMDB00907 LMST05020015 L-Lysine +8.948 L-Lysine [ C6 H14 N2 O2, overall=78.70, db=78.70, CAS ID=56-87-1, KEGG ID=C00047, METLIN ID=25, HMP ID=HMDB00182 ] 56-87-1 L-Lysine +8.948 + 146.1057 8.948 78.7 C00047 (147.113, 7469.27)(148.1124, 652.13) FindByMolecularFeature C6 H14 N2 O2 2 HMDB00182 Lophophorine +3.997 Lophophorine [ C13 H17 N O3, overall=69.41, db=69.41, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +3.997 + 257.1012 3.997 69.41 C09573 (258.1084, 4118.2)(259.1202, 845.72) FindByMolecularFeature C13 H17 N O3 2 L-Prolinamide +6.06 L-Prolinamide [ C5 H10 N2 O, overall=87.92, db=87.92, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ] 7531-52-4 L-Prolinamide +6.06 + 136.0612 6.06 87.92 C19781 (137.0685, 39441.6)(138.0712, 2680.8) FindByMolecularFeature C5 H10 N2 O 2 L-Prolinamide +6.068 L-Prolinamide [ C5 H10 N2 O, overall=38.26, db=38.26, CAS ID=7531-52-4, KEGG ID=C19781, METLIN ID=73355 ] 7531-52-4 L-Prolinamide +6.068 + 114.0789 6.068 38.26 C19781 (251.1468, 1015.0)(115.0863, 26649.64)(116.083, 6545.45) FindByMolecularFeature C5 H10 N2 O 2 Lucidine B Lucidine B [ C30 H49 N3 O, overall=23.46, db=23.46, CAS ID=71384-23-1, KEGG ID=C09869, METLIN ID=67977 ] 71384-23-1 Lucidine B + 467.384 1.0875001 23.46 C09869 (490.3742, 663.19)(468.391, 2712.6)(469.3915, 1672.23) FindByMolecularFeature C30 H49 N3 O 2 L-Urobilin +2.483 L-Urobilin [ C33 H46 N4 O6, overall=62.93, db=62.93, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +2.483 + 594.3409 2.483 62.93 C05793 (595.3482, 1615.96)(596.3508, 819.28) FindByMolecularFeature C33 H46 N4 O6 2 HMDB04159 L-Urobilin +6.068 L-Urobilin [ C33 H46 N4 O6, overall=71.21, db=71.21, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +6.068 + 594.3419 6.068 71.21 C05793 (595.3491, 3837.97)(596.3518, 1636.65) FindByMolecularFeature C33 H46 N4 O6 2 HMDB04159 Lys Arg Arg Lys Arg Arg [ C18 H38 N10 O4, overall=22.68, db=22.68, METLIN ID=23439 ] Lys Arg Arg + 458.3078 1.3285 22.68 (481.2883, 604.88)(459.3151, 1048.18)(460.3266, 788.8)(461.3257, 1298.26) FindByMolecularFeature C18 H38 N10 O4 2 Lysine Lysine [ C6 H14 N2 O2, overall=47.76, db=47.76, KEGG ID=C16440, METLIN ID=71200 ] Lysine + 168.09 6.0620003 47.76 C16440 (169.0973, 3008.34)(170.0923, 979.32) FindByMolecularFeature C6 H14 N2 O2 2 M 344 M 344 [ C16 H25 N3 O3, overall=67.98, db=67.98, CAS ID=251456-60-7, METLIN ID=45479 ] 251456-60-7 M 344 + 307.1897 7.7655 67.98 (308.197, 4064.41)(309.1981, 1143.4) FindByMolecularFeature C16 H25 N3 O3 2 Maculosin Maculosin [ C14 H16 N2 O3, overall=44.72, db=44.72, CAS ID=4549-02-4, KEGG ID=C10605, METLIN ID=68423 ] 2/4/4549 Maculosin + 260.119 1.481 44.72 C10605 (543.2281, 10566.89)(544.2306, 3942.97)(545.2339, 1375.96)(261.1251, 5033.57)(262.1291, 963.5) FindByMolecularFeature C14 H16 N2 O3 2 Mebhydrolin +8.7225 Mebhydrolin [ C19 H20 N2, overall=68.24, db=68.24, CAS ID=524-81-2, METLIN ID=43471 ] 524-81-2 Mebhydrolin +8.7225 + 298.1467 8.7225 68.24 (299.1537, 7555.25)(300.1567, 1285.73)(301.1485, 860.26) FindByMolecularFeature C19 H20 N2 2 Medroxyprogesterone glucuronide Medroxyprogesterone glucuronide [ C28 H40 O9, overall=59.74, db=59.74, CAS ID=, METLIN ID=1095 ] Medroxyprogesterone glucuronide + 520.2686 2.032 59.74 (521.2759, 2398.69)(522.2789, 423.33)(523.2897, 296.78) FindByMolecularFeature C28 H40 O9 2 Mefenacet Mefenacet [ C16 H14 N2 O2 S, overall=98.79, db=98.79, CAS ID=73250-68-7, KEGG ID=C14525, METLIN ID=70126 ] 73250-68-7 Mefenacet + 315.1044 2.933 98.79 C14525 (316.1117, 14105.25)(317.1151, 2751.38)(318.1102, 988.46) FindByMolecularFeature C16 H14 N2 O2 S 2 meglumine meglumine [ C7 H17 N O5, overall=97.73, db=97.73, CAS ID=6284-40-8, METLIN ID=4045 ] 6284-40-8 meglumine + 195.111 7.0325003 97.73 (196.1183, 40530.1)(197.1223, 3506.74)(198.1231, 948.65) FindByMolecularFeature C7 H17 N O5 2 MeIQx +1.496 MeIQx [ C11 H11 N5, overall=75.17, db=75.17, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ] 77500-04-0 MeIQx +1.496 + 213.1018 1.496 75.17 C19255 (214.1083, 3576.9)(215.1071, 512.39) FindByMolecularFeature C11 H11 N5 2 MeIQx +4.1850004 MeIQx [ C11 H11 N5, overall=55.30, db=55.30, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ] 77500-04-0 MeIQx +4.1850004 + 213.1016 4.1850004 55.3 C19255 (214.108, 2638.26)(215.1181, 675.01) FindByMolecularFeature C11 H11 N5 2 Melithiazole E Melithiazole E [ C20 H26 N2 O4 S2, overall=45.13, db=45.13, KEGG ID=C15712, METLIN ID=71044 ] Melithiazole E + 444.1121 1.0445 45.13 C15712 (445.1194, 7354.93)(446.1214, 3226.46)(447.1165, 2996.98) FindByMolecularFeature C20 H26 N2 O4 S2 2 Mepanipyrim Mepanipyrim [ C14 H13 N3, overall=66.05, db=66.05, CAS ID=110235-47-7, KEGG ID=C10919, METLIN ID=68688 ] 110235-47-7 Mepanipyrim + 240.137 1.5109999 66.05 C10919 (241.1443, 3386.23)(242.1434, 755.35)(481.2768, 849.32) FindByMolecularFeature C14 H13 N3 2 Mescaline +7.1555 Mescaline [ C11 H17 N O3, overall=52.07, db=52.07, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline +7.1555 + 211.1221 7.1555 52.07 C06546 (212.1294, 2746.7)(213.13, 847.11) FindByMolecularFeature C11 H17 N O3 2 Met Asn Met Asn [ C9 H17 N3 O4 S, overall=49.08, db=49.08, METLIN ID=23857 ] Met Asn + 285.0784 6.1485 49.08 (286.0856, 4722.03)(287.0887, 922.15) FindByMolecularFeature C9 H17 N3 O4 S 2 Met Gln Gln Met Gln Gln [ C15 H27 N5 O6 S, overall=60.21, db=60.21, METLIN ID=20239 ] Met Gln Gln + 405.1688 4.056 60.21 (406.1763, 3667.68)(407.1799, 1129.36) FindByMolecularFeature C15 H27 N5 O6 S 2 Met Lys Pro Met Lys Pro [ C16 H30 N4 O4 S, overall=50.61, db=50.61, METLIN ID=20342 ] Met Lys Pro + 374.1955 1.596 50.61 (375.2025, 1776.63)(376.217, 722.18)(392.2303, 890.1) FindByMolecularFeature C16 H30 N4 O4 S 2 Metabutethamine Metabutethamine [ C13 H20 N2 O2, overall=55.13, db=55.13, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine + 236.1535 6.2 55.13 C17723 (237.1608, 3995.2)(238.1648, 1011.85)(239.1492, 836.34) FindByMolecularFeature C13 H20 N2 O2 2 Metabutethamine +9.2465 Metabutethamine [ C13 H20 N2 O2, overall=82.56, db=82.56, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +9.2465 + 236.1528 9.2465 82.56 C17723 (237.1601, 20659.42)(238.1637, 3054.03)(239.1519, 1300.4) FindByMolecularFeature C13 H20 N2 O2 2 Metalaxyl +4.684 Metalaxyl [ C15 H21 N O4, overall=85.62, db=85.62, CAS ID=57837-19-1, KEGG ID=C10947, METLIN ID=68712 ] 57837-19-1 Metalaxyl +4.684 + 279.147 4.684 85.62 C10947 (280.1543, 12268.26)(281.1583, 2001.76) FindByMolecularFeature C15 H21 N O4 2 Metamitron +1.0929999 Metamitron [ C10 H10 N4 O, overall=63.79, db=63.79, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +1.0929999 + 202.0848 1.0929999 63.79 C10930 (203.0923, 4276.02)(204.0966, 1016.37) FindByMolecularFeature C10 H10 N4 O 2 Metamitron +1.813 Metamitron [ C10 H10 N4 O, overall=47.07, db=47.07, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +1.813 + 202.0853 1.813 47.07 C10930 (225.0753, 1128.14)(203.0924, 3590.53) FindByMolecularFeature C10 H10 N4 O 2 Meteloidine Meteloidine [ C13 H21 N O4, overall=62.34, db=62.34, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ] 526-13-6 Meteloidine + 255.1503 3.6305 62.34 C10861 (256.1561, 7037.63)(257.1613, 1357.3) FindByMolecularFeature C13 H21 N O4 2 Meteloidine +7.0105 Meteloidine [ C13 H21 N O4, overall=83.79, db=83.79, CAS ID=526-13-6, KEGG ID=C10861, METLIN ID=68637 ] 526-13-6 Meteloidine +7.0105 + 272.1734 7.0105 83.79 C10861 (273.1807, 3546.32)(274.1848, 616.94) FindByMolecularFeature C13 H21 N O4 2 Methionine Methionine [ C5 H11 N O2 S, overall=82.43, db=82.43, CAS ID=59-51-8, KEGG ID=C01733, METLIN ID=65638 ] 59-51-8 Methionine + 149.0514 6.0475 82.43 C01733 (150.0587, 7319.87)(151.0592, 560.75)(152.0502, 632.07) FindByMolecularFeature C5 H11 N O2 S 2 Methitural Methitural [ C12 H20 N2 O2 S2, overall=97.01, db=97.01, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 Methitural + 288.0967 4.435 97.01 C07558 (289.104, 37670.79)(290.1076, 5035.77)(291.1014, 3288.74)(292.1056, 573.38) FindByMolecularFeature C12 H20 N2 O2 S2 2 methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate [ C19 H32 O4, overall=71.42, db=71.42, Lipid ID=LMFA01040038, METLIN ID=74463 ] methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate + 324.2283 1.108 71.42 (325.2374, 1963.26)(342.2627, 3898.42)(343.2638, 918.38) FindByMolecularFeature C19 H32 O4 2 LMFA01040038 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +1.77 Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside [ C13 H24 O10, overall=66.13, db=66.13, KEGG ID=C04698, METLIN ID=66242 ] Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +1.77 + 357.1613 1.77 66.13 C04698 (358.1685, 5786.0)(359.1713, 986.86)(360.1761, 791.35) FindByMolecularFeature C13 H24 O10 2 Methyldopate +6.6475 Methyldopate [ C12 H17 N O4, overall=33.49, db=33.49, CAS ID=, METLIN ID=43257 ] Methyldopate +6.6475 + 256.1423 6.6475 33.49 (257.1496, 3101.38)(258.1449, 1233.23) FindByMolecularFeature C12 H17 N O4 2 Methyldopate +6.8044996 Methyldopate [ C12 H17 N O4, overall=68.60, db=68.60, CAS ID=, METLIN ID=43257 ] Methyldopate +6.8044996 + 239.1167 6.8044996 68.6 (240.124, 3962.69)(241.1268, 897.92) FindByMolecularFeature C12 H17 N O4 2 Methyl-L-NIO Methyl-L-NIO [ C8 H17 N3 O2, overall=81.37, db=81.37, CAS ID=150403-96-6, METLIN ID=45238 ] 150403-96-6 Methyl-L-NIO + 187.132 6.511 81.37 (188.1392, 6182.75)(189.1403, 755.07) FindByMolecularFeature C8 H17 N3 O2 2 Methylthiobenzoylglycine Methylthiobenzoylglycine [ C9 H9 N O3 S, overall=97.73, db=97.73, CAS ID=, METLIN ID=2540 ] Methylthiobenzoylglycine + 211.0304 6.545 97.73 (212.0377, 17785.82)(213.0412, 2327.12)(214.0349, 924.92) FindByMolecularFeature C9 H9 N O3 S 2 Methylthiouracil Methylthiouracil [ C5 H6 N2 O S, overall=86.24, db=86.24, CAS ID=56-04-2, KEGG ID=C19265, METLIN ID=44256 ] 56-04-2 Methylthiouracil + 159.0467 7.7005 86.24 C19265 (160.054, 26232.21)(161.0595, 2069.85)(162.055, 1324.92) FindByMolecularFeature C5 H6 N2 O S 2 Metochlopramide Metochlopramide [ C14 H22 Cl N3 O2, overall=69.54, db=69.54, CAS ID=364-62-5, KEGG ID=C07868, METLIN ID=1244 ] 364-62-5 Metochlopramide + 316.1673 1.475 69.54 C07868 (317.1745, 10515.46)(318.1793, 2560.49)(319.1675, 2644.21) FindByMolecularFeature C14 H22 Cl N3 O2 2 MG(22:2(13Z,16Z)/0:0/0:0) MG(22:2(13Z,16Z)/0:0/0:0) [ C25 H46 O4, overall=79.65, db=79.65, METLIN ID=62365, HMP ID=HMDB11583 ] MG(22:2(13Z,16Z)/0:0/0:0) + 427.3657 4.281 79.65 (428.3729, 4844.83)(429.3756, 1437.76) FindByMolecularFeature C25 H46 O4 2 HMDB11583 MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr [ C26 H42 O3 S, overall=61.36, db=61.36, Lipid ID=LMST03020050, METLIN ID=57897 ] MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin D3 3-oxide / (5E)-(3S)-1alpha,25-dihydr + 451.311 1.84 61.36 (452.3183, 2517.12)(453.3221, 1047.89) FindByMolecularFeature C26 H42 O3 S 2 LMST03020050 Mikanin 3-O-sulfate Mikanin 3-O-sulfate [ C18 H16 O10 S, overall=54.95, db=54.95, Lipid ID=LMPK12112884, METLIN ID=51296 ] Mikanin 3-O-sulfate + 424.0444 1.574 54.95 (425.0521, 2608.5)(426.0542, 803.87) FindByMolecularFeature C18 H16 O10 S 2 LMPK12112884 Militarinone B Militarinone B [ C26 H33 N O5, overall=98.95, db=98.95, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B + 456.262 4.205 98.95 C12334 (457.2692, 19124.49)(458.2723, 5495.89)(459.2756, 1136.81) FindByMolecularFeature C26 H33 N O5 2 Militarinone B +4.35 Militarinone B [ C26 H33 N O5, overall=79.16, db=79.16, KEGG ID=C12334, METLIN ID=69434 ] Militarinone B +4.35 + 456.2617 4.35 79.16 C12334 (457.269, 9175.26)(458.2729, 2306.0) FindByMolecularFeature C26 H33 N O5 2 Mitragynine +1.375 Mitragynine [ C23 H30 N2 O4, overall=85.10, db=85.10, CAS ID=4098-40-2, KEGG ID=C09226, METLIN ID=67533 ] 4098-40-2 Mitragynine +1.375 + 398.2208 1.375 85.1 C09226 (399.2281, 8226.36)(400.2309, 2305.78)(401.2269, 758.36) FindByMolecularFeature C23 H30 N2 O4 2 Monocerin Monocerin [ C16 H20 O6, overall=79.14, db=79.14, CAS ID=30270-60-1, KEGG ID=C09953, METLIN ID=68040 ] 30270-60-1 Monocerin + 308.1266 1.168 79.14 C09953 (309.134, 5707.19)(310.138, 1219.97) FindByMolecularFeature C16 H20 O6 2 Monocrotaline +4.806 Monocrotaline [ C16 H23 N O6, overall=71.30, db=71.30, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +4.806 + 325.1538 4.806 71.3 C10350 (326.1611, 5157.34)(327.1639, 1292.78) FindByMolecularFeature C16 H23 N O6 2 Monocyclic botryococcane Monocyclic botryococcane [ C34 H68, overall=71.79, db=71.79, METLIN ID=53759 ] Monocyclic botryococcane + 493.5579 3.6145 71.79 (494.5652, 2174.56)(495.5677, 916.15) FindByMolecularFeature C34 H68 2 Monoethyl phthalate Monoethyl phthalate [ C10 H10 O4, overall=31.10, db=31.10, CAS ID=2306-33-4, METLIN ID=58098, HMP ID=HMDB02120 ] 2306-33-4 Monoethyl phthalate + 194.0599 1.395 31.1 (195.0672, 3347.1)(212.0938, 874.62)(389.1228, 862.97) FindByMolecularFeature C10 H10 O4 2 HMDB02120 MRE-269 +1.3205 MRE-269 [ C25 H29 N3 O3, overall=68.56, db=68.56, CAS ID=475085-57-5, METLIN ID=64702 ] 475085-57-5 MRE-269 +1.3205 + 441.2034 1.3205 68.56 (442.2107, 2331.48)(443.2152, 867.81) FindByMolecularFeature C25 H29 N3 O3 2 Mucronine B Mucronine B [ C28 H36 N4 O4, overall=69.19, db=69.19, CAS ID=38840-26-5, KEGG ID=C10010, METLIN ID=68089 ] 38840-26-5 Mucronine B + 492.2733 5.7215004 69.19 C10010 (493.2807, 6382.44)(494.2843, 2694.76) FindByMolecularFeature C28 H36 N4 O4 2 Multiflorine Multiflorine [ C15 H22 N2 O, overall=54.66, db=54.66, CAS ID=529-80-6, KEGG ID=C10775, METLIN ID=68568 ] 529-80-6 Multiflorine + 246.1728 1.4305 54.66 C10775 (247.1802, 2619.57)(248.1808, 843.36) FindByMolecularFeature C15 H22 N2 O 2 Muscimol +5.5670004 Muscimol [ C4 H6 N2 O2, overall=57.88, db=57.88, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ] 2763-96-4 Muscimol +5.5670004 + 114.0427 5.5670004 57.88 C08311 (137.0321, 727.94)(115.05, 4517.93)(116.0535, 1093.3) FindByMolecularFeature C4 H6 N2 O2 2 Musk xylene Musk xylene [ C12 H15 N3 O6, overall=76.59, db=76.59, CAS ID=81-15-2, KEGG ID=C19462, METLIN ID=73156 ] 81-15-2 Musk xylene + 157.0618 7.6415 76.59 C19462 (158.0693, 30774.19)(315.1306, 31590.99)(316.1338, 5677.6)(317.1283, 3197.95) FindByMolecularFeature C12 H15 N3 O6 2 Mycolipenic acid (C25) Mycolipenic acid (C25) [ C25 H48 O2, overall=57.15, db=57.15, Lipid ID=LMFA01020336, METLIN ID=73748 ] Mycolipenic acid (C25) + 402.3453 1.157 57.15 (403.3526, 3755.37)(404.3538, 1265.92) FindByMolecularFeature C25 H48 O2 2 LMFA01020336 Mycophenolate mofetil Mycophenolate mofetil [ C23 H31 N O7, overall=96.53, db=96.53, CAS ID=128794-94-5, KEGG ID=C07908, METLIN ID=66764 ] 128794-94-5 Mycophenolate mofetil + 433.2093 5.149 96.53 C07908 (434.2165, 12669.41)(435.2199, 2991.14)(436.2238, 761.19) FindByMolecularFeature C23 H31 N O7 2 N-(3,4-Dichlorophenyl)-malonamate N-(3,4-Dichlorophenyl)-malonamate [ C9 H7 Cl2 N O3, overall=57.71, db=57.71, KEGG ID=C04205, METLIN ID=66136 ] N-(3,4-Dichlorophenyl)-malonamate + 264.0084 7.2530003 57.71 C04205 (265.0157, 3214.65)(266.0175, 1461.95)(267.0146, 1194.2) FindByMolecularFeature C9 H7 Cl2 N O3 2 N-(3-Indolylacetyl)-L-isoleucine N-(3-Indolylacetyl)-L-isoleucine [ C16 H20 N2 O3, overall=54.73, db=54.73, CAS ID=57105-45-0, METLIN ID=34533 ] 57105-45-0 N-(3-Indolylacetyl)-L-isoleucine + 288.1473 1.4289999 54.73 (289.1546, 3147.41)(290.1598, 1302.47) FindByMolecularFeature C16 H20 N2 O3 2 N-(3S-hydroxy-butanoyl)-homoserine lactone N-(3S-hydroxy-butanoyl)-homoserine lactone [ C8 H13 N O4, overall=42.65, db=42.65, KEGG ID=C11842, METLIN ID=36735 ] N-(3S-hydroxy-butanoyl)-homoserine lactone + 187.0852 6.0655003 42.65 C11842 (188.0925, 3244.13)(189.0884, 1245.28) FindByMolecularFeature C8 H13 N O4 2 N(6)-(Octanoyl)lysine N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=79.45, db=79.45, METLIN ID=62422, HMP ID=HMDB11684 ] N(6)-(Octanoyl)lysine + 272.21 6.818 79.45 (273.2173, 8272.91)(274.2198, 1789.85) FindByMolecularFeature C14 H28 N2 O3 2 HMDB11684 N(alpha)-Benzyloxycarbonyl-L-leucine +6.272 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=84.49, db=84.49, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +6.272 + 265.1316 6.272 84.49 C04335 (266.1389, 5925.72)(267.1432, 955.53) FindByMolecularFeature C14 H19 N O4 2 N(alpha)-Benzyloxycarbonyl-L-leucine +6.9075003 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=97.19, db=97.19, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +6.9075003 + 265.1316 6.9075003 97.19 C04335 (266.1389, 26981.67)(267.1431, 4037.5)(268.1426, 886.28) FindByMolecularFeature C14 H19 N O4 2 N,N-Diethylphenylacetamide +6.5725 N,N-Diethylphenylacetamide [ C12 H17 N O, overall=54.63, db=54.63, CAS ID=2431-96-1, KEGG ID=C10938, METLIN ID=68704 ] 2431-96-1 N,N-Diethylphenylacetamide +6.5725 + 213.1111 6.5725 54.63 C10938 (214.1184, 3530.73)(215.1268, 907.12) FindByMolecularFeature C12 H17 N O 2 N,N-dimethylhistidine N,N-dimethylhistidine [ C8 H13 N3 O2, overall=32.51, db=32.51, CAS ID=24940-57-6, KEGG ID=C04259, METLIN ID=44783 ] 24940-57-6 N,N-dimethylhistidine + 183.0993 6.058 32.51 C04259 (184.1065, 3468.94)(185.1002, 987.57)(186.1129, 1196.7) FindByMolecularFeature C8 H13 N3 O2 2 N,O-Didesmethylvenlafaxine N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=78.34, db=78.34, CAS ID=135308-74-6, METLIN ID=3007 ] 135308-74-6 N,O-Didesmethylvenlafaxine + 249.1736 5.6445 78.34 (250.1808, 5192.79)(251.1842, 1160.26) FindByMolecularFeature C15 H23 N O2 2 N,O-Didesmethylvenlafaxine +4.611 N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=97.06, db=97.06, CAS ID=135308-74-6, METLIN ID=3007 ] 135308-74-6 N,O-Didesmethylvenlafaxine +4.611 + 249.1732 4.611 97.06 (250.1804, 28699.4)(251.1838, 5698.89)(252.1892, 743.97) FindByMolecularFeature C15 H23 N O2 2 N,O-Didesmethylverapamil N,O-Didesmethylverapamil [ C25 H34 N2 O4, overall=99.04, db=99.04, CAS ID=71539-09-8, METLIN ID=3013 ] 71539-09-8 N,O-Didesmethylverapamil + 426.2518 4.0205 99.04 (427.259, 15037.12)(428.2627, 4010.59)(429.2655, 802.05) FindByMolecularFeature C25 H34 N2 O4 2 N6-Methyl-2'-deoxyadenosine N6-Methyl-2'-deoxyadenosine [ C11 H15 N5 O3, overall=60.39, db=60.39, CAS ID=2002-35-9, KEGG ID=C03795, METLIN ID=66047 ] 2002-35-9 N6-Methyl-2'-deoxyadenosine + 265.1174 2.6645 60.39 C03795 (266.1251, 3032.79)(267.1298, 777.61) FindByMolecularFeature C11 H15 N5 O3 2 N-a-Acetylcitrulline N-a-Acetylcitrulline [ C8 H15 N3 O4, overall=61.00, db=61.00, CAS ID=33965-42-3, KEGG ID=C15532, METLIN ID=5819, HMP ID=HMDB00856 ] 33965-42-3 N-a-Acetylcitrulline + 217.1059 6.0605 61 C15532 (218.1132, 2466.12)(219.1127, 609.8)(220.1183, 1255.39) FindByMolecularFeature C8 H15 N3 O4 2 HMDB00856 N-Acetyl-aspartyl-glutamate N-Acetyl-aspartyl-glutamate [ C11 H16 N2 O8, overall=62.53, db=62.53, CAS ID=3106-85-2, KEGG ID=C12270, METLIN ID=69407 ] 3106-85-2 N-Acetyl-aspartyl-glutamate + 304.0917 5.865 62.53 C12270 (305.0993, 4213.3)(306.1012, 995.13) FindByMolecularFeature C11 H16 N2 O8 2 N-Acetylimidazole +3.9645 N-Acetylimidazole [ C5 H6 N2 O, overall=45.64, db=45.64, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ] 2466-76-4 N-Acetylimidazole +3.9645 + 110.0481 3.9645 45.64 C02560 (111.0561, 4166.51)(128.0813, 6038.6) FindByMolecularFeature C5 H6 N2 O 2 N-Acetylimidazole +7.701 N-Acetylimidazole [ C5 H6 N2 O, overall=80.76, db=80.76, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ] 2466-76-4 N-Acetylimidazole +7.701 + 127.0741 7.701 80.76 C02560 (128.0814, 8898.31)(129.0832, 927.23) FindByMolecularFeature C5 H6 N2 O 2 N-Acetyl-p-benzoquinonimine N-Acetyl-p-benzoquinonimine [ C8 H7 N O2, overall=85.82, db=85.82, CAS ID=50700-49-7, METLIN ID=578 ] 50700-49-7 N-Acetyl-p-benzoquinonimine + 149.0478 2.1275 85.82 (150.0551, 19641.77)(151.0588, 2136.92) FindByMolecularFeature C8 H7 N O2 2 N-Acetylserine N-Acetylserine [ C5 H9 N O4, overall=57.31, db=57.31, CAS ID=16354-58-8, METLIN ID=308, HMP ID=HMDB02931 ] 16354-58-8 N-Acetylserine + 164.0787 7.664 57.31 (165.0862, 7365.09)(166.0853, 999.46)(329.1641, 5752.08)(330.1656, 1324.71) FindByMolecularFeature C5 H9 N O4 2 HMDB02931 Naloxol Naloxol [ C19 H23 N O4, overall=61.09, db=61.09, CAS ID=58691-01-3, METLIN ID=1419 ] 58691-01-3 Naloxol + 346.1894 1.625 61.09 (347.1972, 1900.54)(348.1979, 667.01) FindByMolecularFeature C19 H23 N O4 2 Nap-Nap-OH Nap-Nap-OH [ C31 H24 N2 O6, overall=73.25, db=73.25, METLIN ID=65337 ] Nap-Nap-OH + 520.1624 3.928 73.25 (521.1692, 4575.36)(522.1724, 1522.16) FindByMolecularFeature C31 H24 N2 O6 2 Nap-Nap-OH +3.0275002 Nap-Nap-OH [ C31 H24 N2 O6, overall=58.39, db=58.39, METLIN ID=65337 ] Nap-Nap-OH +3.0275002 + 520.1666 3.0275002 58.39 (543.1551, 1601.19)(521.1741, 4821.13)(522.1775, 1393.26) FindByMolecularFeature C31 H24 N2 O6 2 N-Benzylformamide N-Benzylformamide [ C8 H9 N O, overall=81.62, db=81.62, CAS ID=6343-54-0, KEGG ID=C15561, METLIN ID=70966 ] 6343-54-0 N-Benzylformamide + 135.0682 4.9185 81.62 C15561 (136.0755, 6456.48)(137.0782, 865.76) FindByMolecularFeature C8 H9 N O 2 N-Benzyloxycarbonylglycine N-Benzyloxycarbonylglycine [ C10 H11 N O4, overall=78.28, db=78.28, CAS ID=1138-80-3, KEGG ID=C03710, METLIN ID=66027 ] 1138-80-3 N-Benzyloxycarbonylglycine + 209.0691 4.0155 78.28 C03710 (210.0764, 5406.88)(211.0814, 787.29) FindByMolecularFeature C10 H11 N O4 2 N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ C9 H13 N5, overall=45.53, db=45.53, KEGG ID=C15344, METLIN ID=70817 ] N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine + 191.1187 4.2955 45.53 C15344 (214.1102, 1303.32)(192.126, 2831.27)(193.1297, 749.23) FindByMolecularFeature C9 H13 N5 2 N-Cyclohexylformamide +5.6095 N-Cyclohexylformamide [ C7 H13 N O, overall=86.86, db=86.86, CAS ID=766-93-8, KEGG ID=C11519, METLIN ID=69087 ] 766-93-8 N-Cyclohexylformamide +5.6095 + 127.1 5.6095 86.86 C11519 (128.1081, 6449.39)(145.1335, 16538.3)(146.1358, 1565.53) FindByMolecularFeature C7 H13 N O 2 N-Desmethylclobazam N-Desmethylclobazam [ C15 H11 Cl N2 O2, overall=70.77, db=70.77, CAS ID=22316-55-8, METLIN ID=1864 ] 22316-55-8 N-Desmethylclobazam + 303.0776 2.0939999 70.77 (304.085, 11834.64)(305.0886, 1746.67)(306.083, 972.42) FindByMolecularFeature C15 H11 Cl N2 O2 2 N-Desmethylnefopam glucuronide N-Desmethylnefopam glucuronide [ C22 H25 N O7, overall=57.99, db=57.99, CAS ID=, METLIN ID=1485 ] N-Desmethylnefopam glucuronide + 432.1893 2.82 57.99 (433.1966, 2524.15)(434.2021, 1091.97) FindByMolecularFeature C22 H25 N O7 2 Nefopam Nefopam [ C17 H19 N O, overall=70.54, db=70.54, CAS ID=13669-70-0, METLIN ID=1482 ] 13669-70-0 Nefopam + 253.1474 1.084 70.54 (254.1547, 11914.08)(255.16, 2893.99) FindByMolecularFeature C17 H19 N O 2 Nerol Nerol [ C10 H18 O, overall=36.77, db=36.77, CAS ID=106-25-2, KEGG ID=C09871, METLIN ID=41105, HMP ID=HMDB05812 ] 106-25-2 Nerol + 154.1351 1.173 36.77 C09871 (155.1421, 769.33)(326.3039, 1744.26) FindByMolecularFeature C10 H18 O 2 HMDB05812 Neurodazine +1.8585 Neurodazine [ C27 H21 Cl N2 O3, overall=51.31, db=51.31, CAS ID=937807-66-4, METLIN ID=64807 ] 937807-66-4 Neurodazine +1.8585 + 456.1228 1.8585 51.31 (457.1305, 3614.15)(458.1315, 1314.81) FindByMolecularFeature C27 H21 Cl N2 O3 2 Neurodazine +6.0594997 Neurodazine [ C27 H21 Cl N2 O3, overall=61.83, db=61.83, CAS ID=937807-66-4, METLIN ID=64807 ] 937807-66-4 Neurodazine +6.0594997 + 473.1501 6.0594997 61.83 (474.1574, 4281.32)(475.1617, 823.04)(476.1683, 770.03) FindByMolecularFeature C27 H21 Cl N2 O3 2 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine [ C7 H10 N4 O, overall=45.79, db=45.79, KEGG ID=C19872, METLIN ID=73404 ] N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine + 166.0857 2.4320002 45.79 C19872 (189.0762, 2311.26)(167.0924, 3465.92)(168.0999, 1134.46) FindByMolecularFeature C7 H10 N4 O 2 Ngamma-Nitro-L-arginine Ngamma-Nitro-L-arginine [ C6 H13 N5 O4, overall=56.08, db=56.08, KEGG ID=C03417, METLIN ID=65976 ] Ngamma-Nitro-L-arginine + 241.0782 1.3199999 56.08 C03417 (242.0851, 4092.69)(243.0891, 1003.19) FindByMolecularFeature C6 H13 N5 O4 2 NH-DVal(NMe)-Val-OMe NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=64.74, db=64.74, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe + 244.1788 5.7695 64.74 (245.186, 5021.69)(246.1874, 1252.55) FindByMolecularFeature C12 H24 N2 O3 2 N-heptanoyl-homoserine lactone +1.4219999 N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=80.92, db=80.92, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ] 177158-20-2 N-heptanoyl-homoserine lactone +1.4219999 + 213.1371 1.4219999 80.92 C11844 (236.129, 589.55)(214.1443, 28697.18)(215.1486, 4415.86) FindByMolecularFeature C11 H19 N O3 2 N-Hydroxy-L-phenylalanine N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=39.34, db=39.34, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine + 181.0746 6.567 39.34 C19712 (182.0819, 3474.55)(183.0848, 742.43)(184.0712, 1022.79) FindByMolecularFeature C9 H11 N O3 2 N-Hydroxy-L-phenylalanine +1.676 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=26.78, db=26.78, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.676 + 181.0749 1.676 26.78 C19712 (182.0816, 3820.75)(183.0916, 1625.37) FindByMolecularFeature C9 H11 N O3 2 N-Hydroxy-L-phenylalanine +2.5025 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=43.54, db=43.54, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +2.5025 + 198.1011 2.5025 43.54 C19712 (199.1084, 5932.25)(200.1213, 1118.76) FindByMolecularFeature C9 H11 N O3 2 N-Hydroxypentobarbital N-Hydroxypentobarbital [ C11 H18 N2 O4, overall=78.11, db=78.11, CAS ID=62298-51-5, METLIN ID=1765 ] 62298-51-5 N-Hydroxypentobarbital + 242.1267 7.2825 78.11 (243.134, 8120.33)(244.1377, 1521.9) FindByMolecularFeature C11 H18 N2 O4 2 Nicotinamide riboside Nicotinamide riboside [ C11 H15 N2 O5, overall=60.28, db=60.28, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ] 1341-23-7 Nicotinamide riboside + 254.0909 1.4165001 60.28 C03150 (277.08, 744.76)(255.098, 7532.09)(256.1056, 1530.68) FindByMolecularFeature C11 H15 N2 O5 2 HMDB00855 Nicotinamide riboside +1.4165001 Nicotinamide riboside [ C11 H15 N2 O5, overall=89.61, db=89.61, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ] 1341-23-7 Nicotinamide riboside +1.4165001 + 237.064 1.4165001 89.61 C03150 (238.0717, 1468.6)(255.0982, 14454.11)(256.1023, 1346.76)(257.1055, 553.74) FindByMolecularFeature C11 H15 N2 O5 2 HMDB00855 Niguldipine Niguldipine [ C36 H39 N3 O6, overall=48.77, db=48.77, CAS ID=102993-22-6, KEGG ID=C11236, METLIN ID=68934 ] 102993-22-6 Niguldipine + 609.2813 1.337 48.77 C11236 (610.2886, 1877.88)(611.2895, 926.48) FindByMolecularFeature C36 H39 N3 O6 2 N-isovalerylglycine +1.7674999 N-isovalerylglycine [ C7 H13 N O3, overall=52.99, db=52.99, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine +1.7674999 + 159.0899 1.7674999 52.99 (160.0971, 3573.25)(161.1023, 867.56) FindByMolecularFeature C7 H13 N O3 2 N-isovalerylglycine +5.842 N-isovalerylglycine [ C7 H13 N O3, overall=50.70, db=50.70, CAS ID=16284-60-9, METLIN ID=4128 ] 16284-60-9 N-isovalerylglycine +5.842 + 159.0909 5.842 50.7 (160.0982, 3348.34)(161.0971, 804.19) FindByMolecularFeature C7 H13 N O3 2 Nitramine Nitramine [ C10 H19 N O, overall=70.23, db=70.23, CAS ID=49620-06-6, KEGG ID=C10163, METLIN ID=68167 ] 49620-06-6 Nitramine + 169.1467 1.1445 70.23 C10163 (170.154, 4733.66)(171.1604, 794.1) FindByMolecularFeature C10 H19 N O 2 N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine [ C17 H26 N2 O2, overall=97.02, db=97.02, CAS ID=34245-14-2, METLIN ID=3015 ] 34245-14-2 N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine + 290.1995 4.407 97.02 (291.2068, 33026.36)(292.2103, 5560.54)(293.2102, 1090.05) FindByMolecularFeature C17 H26 N2 O2 2 N-Methyltyramine N-Methyltyramine [ C9 H13 N O, overall=70.67, db=70.67, CAS ID=370-98-9, KEGG ID=C02442, METLIN ID=58167, HMP ID=HMDB03633 ] 370-98-9 N-Methyltyramine + 151.1 3.0815 70.67 C02442 (152.1072, 17387.74)(153.1081, 2898.07) FindByMolecularFeature C9 H13 N O 2 HMDB03633 N-Monomethyl-2-aminoethylphosphonate N-Monomethyl-2-aminoethylphosphonate [ C3 H10 N O3 P, overall=44.87, db=44.87, CAS ID=, KEGG ID=C05679, METLIN ID=63593 ] N-Monomethyl-2-aminoethylphosphonate + 156.0651 3.1065001 44.87 C05679 (157.0724, 3715.04)(158.0835, 1253.44)(313.1398, 627.81) FindByMolecularFeature C3 H10 N O3 P 2 N-Nitrosodi-n-propylamine N-Nitrosodi-n-propylamine [ C6 H14 N2 O, overall=86.35, db=86.35, CAS ID=621-64-7, KEGG ID=C19279, METLIN ID=72997 ] 621-64-7 N-Nitrosodi-n-propylamine + 130.1103 6.4685 86.35 C19279 (153.1004, 1334.65)(131.1176, 75657.18)(132.1207, 6868.36) FindByMolecularFeature C6 H14 N2 O 2 N-nonanoyl-L-Homoserine lactone N-nonanoyl-L-Homoserine lactone [ C13 H23 N O3, overall=86.56, db=86.56, CAS ID=177158-21-3, METLIN ID=45725 ] 177158-21-3 N-nonanoyl-L-Homoserine lactone + 258.1943 8.153 86.56 (259.2018, 8175.84)(260.2053, 1241.95) FindByMolecularFeature C13 H23 N O3 2 Nonanoyl-CoA Nonanoyl-CoA [ C30 H52 N7 O17 P3 S, overall=64.20, db=64.20, KEGG ID=C01942, METLIN ID=65683 ] Nonanoyl-CoA + 924.2622 1.0120001 64.2 C01942 (925.2695, 3285.7)(926.269, 2824.18)(927.2686, 1769.68) FindByMolecularFeature C30 H52 N7 O17 P3 S 2 Nonanoyl-CoA +1.014 Nonanoyl-CoA [ C30 H52 N7 O17 P3 S, overall=41.61, db=41.61, KEGG ID=C01942, METLIN ID=65683 ] Nonanoyl-CoA +1.014 + 907.2401 1.014 41.61 C01942 (908.2474, 7927.59)(909.2447, 6341.91)(910.2372, 6574.15)(911.2332, 3578.31)(912.2287, 2503.62) FindByMolecularFeature C30 H52 N7 O17 P3 S 2 Nonate Nonate [ C9 H16 O4, overall=46.28, db=46.28, METLIN ID=62450, HMP ID=HMDB11717 ] Nonate + 188.1056 1.1775 46.28 (189.1135, 1118.01)(206.1392, 3681.22) FindByMolecularFeature C9 H16 O4 2 HMDB11717 Normeperidinic acid glucuronide Normeperidinic acid glucuronide [ C18 H23 N O8, overall=64.89, db=64.89, CAS ID=71177-39-4, METLIN ID=1134 ] 71177-39-4 Normeperidinic acid glucuronide + 381.1432 2.7554998 64.89 (382.1505, 2820.06)(383.1508, 834.92) FindByMolecularFeature C18 H23 N O8 2 Noroxymorphone Noroxymorphone [ C16 H17 N O4, overall=84.36, db=84.36, CAS ID=33522-95-1, METLIN ID=1424 ] 33522-95-1 Noroxymorphone + 304.1426 2.1595001 84.36 (305.1499, 8632.25)(306.1527, 1758.53) FindByMolecularFeature C16 H17 N O4 2 Noroxymorphone +2.2745 Noroxymorphone [ C16 H17 N O4, overall=81.40, db=81.40, CAS ID=33522-95-1, METLIN ID=1424 ] 33522-95-1 Noroxymorphone +2.2745 + 304.1432 2.2745 81.4 (305.1503, 4814.33)(306.1524, 1017.27) FindByMolecularFeature C16 H17 N O4 2 N-palmitoyl phenylalanine N-palmitoyl phenylalanine [ C25 H41 N O3, overall=53.00, db=53.00, Lipid ID=LMFA08020091, METLIN ID=75473 ] N-palmitoyl phenylalanine + 403.3165 1.1535001 53 (404.3194, 2232.43)(405.3134, 1009.42) FindByMolecularFeature C25 H41 N O3 2 LMFA08020091 N-undecanoyl-L-Homoserine lactone N-undecanoyl-L-Homoserine lactone [ C15 H27 N O3, overall=99.30, db=99.30, CAS ID=216596-71-3, METLIN ID=45719 ] 216596-71-3 N-undecanoyl-L-Homoserine lactone + 286.2257 6.5895 99.3 (287.233, 42263.36)(288.2365, 7912.53)(289.2385, 1015.17) FindByMolecularFeature C15 H27 N O3 2 O-?-D-Xylosylzeatin O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=79.01, db=79.01, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ] O-?-D-Xylosylzeatin + 351.1539 6.059 79.01 C03300 (352.1612, 7074.75)(353.1659, 1542.63) FindByMolecularFeature C15 H21 N5 O5 2 O-Acetylhomoserine O-Acetylhomoserine [ C6 H11 N O4, overall=63.68, db=63.68, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ] 7540-67-2 O-Acetylhomoserine + 161.0701 2.9745 63.68 C01077 (184.0611, 1356.19)(162.0768, 1909.23)(163.0766, 286.2) FindByMolecularFeature C6 H11 N O4 2 O-Acetylhomoserine +2.481 O-Acetylhomoserine [ C6 H11 N O4, overall=55.05, db=55.05, CAS ID=7540-67-2, KEGG ID=C01077, METLIN ID=3282 ] 7540-67-2 O-Acetylhomoserine +2.481 + 161.0693 2.481 55.05 C01077 (184.0603, 1407.26)(162.0764, 2982.44)(163.0777, 788.17) FindByMolecularFeature C6 H11 N O4 2 Obtusilic acid +1.143 Obtusilic acid [ C10 H18 O2, overall=23.83, db=23.83, Lipid ID=LMFA01030031, METLIN ID=34721 ] Obtusilic acid +1.143 + 170.1288 1.143 23.83 (171.1355, 2223.95)(358.2934, 726.18)(341.2677, 1335.72) FindByMolecularFeature C10 H18 O2 2 LMFA01030031 Octylamine Octylamine [ C8 H19 N, overall=99.45, db=99.45, CAS ID=111-86-4, KEGG ID=C01740, METLIN ID=65641 ] 111-86-4 Octylamine + 129.1517 4.1955 99.45 C01740 (130.159, 54764.27)(131.1624, 5177.08)(132.1641, 747.59) FindByMolecularFeature C8 H19 N 2 O-Desmethylvenlafaxine O-Desmethylvenlafaxine [ C16 H25 N O2, overall=93.09, db=93.09, CAS ID=93413-62-8, METLIN ID=3006 ] 93413-62-8 O-Desmethylvenlafaxine + 263.1887 4.612 93.09 (264.1958, 22291.63)(265.1999, 4845.45)(266.1952, 710.88) FindByMolecularFeature C16 H25 N O2 2 O-Desmethylverapamil O-Desmethylverapamil [ C26 H36 N2 O4, overall=96.99, db=96.99, CAS ID=67018-80-8, METLIN ID=3012 ] 67018-80-8 O-Desmethylverapamil + 440.2674 4.016 96.99 (441.2747, 38893.13)(442.2778, 10954.25)(443.2768, 2291.55) FindByMolecularFeature C26 H36 N2 O4 2 Okadaic acid Okadaic acid [ C44 H68 O13, overall=55.42, db=55.42, CAS ID=78111-17-8, KEGG ID=C01945, METLIN ID=65684 ] 78111-17-8 Okadaic acid + 826.4512 1.1035 55.42 C01945 (827.4584, 6036.1)(828.4623, 2648.65) FindByMolecularFeature C44 H68 O13 2 Olanzapine Olanzapine [ C17 H20 N4 S, overall=69.84, db=69.84, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine + 334.1239 3.552 69.84 C07322 (335.1311, 7372.46)(336.1349, 1164.58) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012 Olanzapine +3.5809999 Olanzapine [ C17 H20 N4 S, overall=60.56, db=60.56, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +3.5809999 + 312.1422 3.5809999 60.56 C07322 (335.1318, 6883.29)(336.1357, 928.02)(313.1496, 1258.83)(330.1757, 1720.07) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012 Olanzapine +4.1235 Olanzapine [ C17 H20 N4 S, overall=68.71, db=68.71, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +4.1235 + 334.1238 4.1235 68.71 C07322 (335.131, 8578.74)(336.1346, 1191.35) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012 Olanzapine +4.27 Olanzapine [ C17 H20 N4 S, overall=72.61, db=72.61, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +4.27 + 312.1419 4.27 72.61 C07322 (335.1313, 6256.15)(336.1345, 1194.68)(337.142, 610.41)(313.1498, 1653.63) FindByMolecularFeature C17 H20 N4 S 2 HMDB05012 Olomoucine Olomoucine [ C15 H18 N6 O, overall=79.28, db=79.28, CAS ID=101622-51-9, METLIN ID=45229 ] 101622-51-9 Olomoucine + 298.1531 6.892 79.28 (299.1603, 4725.7)(300.163, 1038.56) FindByMolecularFeature C15 H18 N6 O 2 Omeprazole sulfide Omeprazole sulfide [ C17 H19 N3 O2 S, overall=70.31, db=70.31, CAS ID=73590-85-9, METLIN ID=1635 ] 73590-85-9 Omeprazole sulfide + 329.1191 1.4790001 70.31 (330.1264, 5932.7)(331.1338, 1639.4)(332.1257, 1165.57) FindByMolecularFeature C17 H19 N3 O2 S 2 Omeprazole sulfide +1.5044999 Omeprazole sulfide [ C17 H19 N3 O2 S, overall=87.97, db=87.97, CAS ID=73590-85-9, METLIN ID=1635 ] 73590-85-9 Omeprazole sulfide +1.5044999 + 351.1012 1.5044999 87.97 (352.1085, 11900.38)(353.1142, 3100.99)(354.108, 999.21) FindByMolecularFeature C17 H19 N3 O2 S 2 Ornaline Ornaline [ C10 H18 N2 O6, overall=38.87, db=38.87, KEGG ID=C01683, METLIN ID=65631 ] Ornaline + 131.0577 6.4445 38.87 C01683 (132.0663, 751.79)(263.1222, 1389.78) FindByMolecularFeature C10 H18 N2 O6 2 Orthothymotinic Acid Orthothymotinic Acid [ C11 H14 O3, overall=74.18, db=74.18, CAS ID=548-51-6, METLIN ID=43837 ] 548-51-6 Orthothymotinic Acid + 216.0762 3.5415 74.18 (217.0835, 5569.35)(218.088, 1065.6) FindByMolecularFeature C11 H14 O3 2 Oxamflatin Oxamflatin [ C17 H14 N2 O4 S, overall=69.39, db=69.39, CAS ID=151720-43-3, METLIN ID=64801 ] 151720-43-3 Oxamflatin + 359.0936 4.9535 69.39 (360.1008, 4953.25)(361.1052, 1220.35) FindByMolecularFeature C17 H14 N2 O4 S 2 Oxfendazole Oxfendazole [ C15 H13 N3 O3 S, overall=72.06, db=72.06, CAS ID=53716-50-0, METLIN ID=43289 ] 53716-50-0 Oxfendazole + 315.0684 1.427 72.06 (316.0757, 4418.37)(317.0797, 839.53) FindByMolecularFeature C15 H13 N3 O3 S 2 Oxidized Latia luciferin Oxidized Latia luciferin [ C13 H22 O, overall=77.18, db=77.18, KEGG ID=C03527, METLIN ID=65996 ] Oxidized Latia luciferin + 216.1478 5.433 77.18 C03527 (217.1551, 3827.64)(218.161, 561.78) FindByMolecularFeature C13 H22 O 2 PA(13:0/18:3(6Z,9Z,12Z)) PA(13:0/18:3(6Z,9Z,12Z)) [ C34 H61 O8 P, overall=59.22, db=59.22, Lipid ID=LMGP10010077, METLIN ID=81243 ] PA(13:0/18:3(6Z,9Z,12Z)) + 650.3918 7.0585003 59.22 (651.399, 9981.79)(652.4021, 1280.85) FindByMolecularFeature C34 H61 O8 P 2 LMGP10010077 PA(13:0/18:4(6Z,9Z,12Z,15Z)) PA(13:0/18:4(6Z,9Z,12Z,15Z)) [ C34 H59 O8 P, overall=69.82, db=69.82, Lipid ID=LMGP10010079, METLIN ID=81245 ] PA(13:0/18:4(6Z,9Z,12Z,15Z)) + 648.3756 4.83 69.82 (649.3828, 13148.46)(650.3863, 3700.13) FindByMolecularFeature C34 H59 O8 P 2 LMGP10010079 Panaxynol Panaxynol [ C17 H24 O, overall=75.65, db=75.65, Lipid ID=LMFA05000019, KEGG ID=C17447, METLIN ID=36476 ] Panaxynol + 266.1634 4.453 75.65 C17447 (267.171, 4338.37)(268.1768, 993.07) FindByMolecularFeature C17 H24 O 2 LMFA05000019 Pantetheine Pantetheine [ C11 H22 N2 O4 S, overall=83.40, db=83.40, CAS ID=496-65-1, KEGG ID=C00831, METLIN ID=63890, HMP ID=HMDB03426 ] 496-65-1 Pantetheine + 278.1303 1.821 83.4 C00831 (301.1198, 2653.62)(279.1376, 16831.2)(280.1419, 2663.68)(281.1416, 1514.09) FindByMolecularFeature C11 H22 N2 O4 S 2 HMDB03426 para-Benzoquinone dioxime +1.734 para-Benzoquinone dioxime [ C6 H6 N2 O2, overall=58.58, db=58.58, CAS ID=105-11-3, KEGG ID=C19345, METLIN ID=73051 ] 105-11-3 para-Benzoquinone dioxime +1.734 + 138.0437 1.734 58.58 C19345 (139.0509, 9306.1)(140.0489, 1647.3) FindByMolecularFeature C6 H6 N2 O2 2 Paravallarine Paravallarine [ C22 H33 N O2, overall=64.84, db=64.84, CAS ID=510-31-6, KEGG ID=C10814, METLIN ID=68602 ] 510-31-6 Paravallarine + 365.2312 1.859 64.84 C10814 (366.2385, 3649.74)(367.24, 1034.26) FindByMolecularFeature C22 H33 N O2 2 Pargyline +6.3295 Pargyline [ C11 H13 N, overall=76.61, db=76.61, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ] 306-07-0 Pargyline +6.3295 + 181.0856 6.3295 76.61 C07414 (182.0929, 8422.24)(183.1055, 1241.74) FindByMolecularFeature C11 H13 N 2 PE(17:2(9Z,12Z)/0:0) PE(17:2(9Z,12Z)/0:0) [ C22 H42 N O7 P, overall=65.76, db=65.76, Lipid ID=LMGP02050016, METLIN ID=77682 ] PE(17:2(9Z,12Z)/0:0) + 485.2524 1.9265001 65.76 (486.2597, 2449.33)(487.2625, 925.0) FindByMolecularFeature C22 H42 N O7 P 2 LMGP02050016 PE(18:1(9Z)/0:0) PE(18:1(9Z)/0:0) [ C23 H46 N O7 P, overall=59.33, db=59.33, Lipid ID=LMGP02050004, CAS ID=89576-29-4, METLIN ID=40778 ] 89576-29-4 PE(18:1(9Z)/0:0) + 501.2824 1.8364999 59.33 (502.2908, 2272.23)(503.296, 952.73) FindByMolecularFeature C23 H46 N O7 P 2 LMGP02050004 PE(19:0/0:0) PE(19:0/0:0) [ C24 H50 N O7 P, overall=16.53, db=16.53, Lipid ID=LMGP02050028, METLIN ID=77694 ] PE(19:0/0:0) + 495.3283 6.682 16.53 (518.3168, 3187.02)(496.3394, 1524.7) FindByMolecularFeature C24 H50 N O7 P 2 LMGP02050028 PE(O-16:0/18:3(9Z,12Z,15Z)) PE(O-16:0/18:3(9Z,12Z,15Z)) [ C39 H74 N O7 P, overall=46.55, db=46.55, Lipid ID=LMGP02020098, METLIN ID=77577 ] PE(O-16:0/18:3(9Z,12Z,15Z)) + 721.4971 2.125 46.55 (722.5044, 2452.28)(723.509, 1094.77) FindByMolecularFeature C39 H74 N O7 P 2 LMGP02020098 Pefurazoate Pefurazoate [ C18 H23 N3 O4, overall=67.04, db=67.04, CAS ID=101903-30-4, KEGG ID=C18480, METLIN ID=72286 ] 101903-30-4 Pefurazoate + 345.1681 1.4530001 67.04 C18480 (346.1754, 3016.67)(347.1813, 894.16) FindByMolecularFeature C18 H23 N3 O4 2 Pelargonyl acetic acid Pelargonyl acetic acid [ C11 H20 O3, overall=43.83, db=43.83, Lipid ID=LMFA01060034, METLIN ID=35728 ] Pelargonyl acetic acid + 217.168 4.6485 43.83 (218.1751, 2956.2)(219.1827, 1102.99) FindByMolecularFeature C11 H20 O3 2 LMFA01060034 Pentetic acid Pentetic acid [ C14 H23 N3 O10, overall=60.57, db=60.57, CAS ID=, METLIN ID=43302 ] Pentetic acid + 393.1377 1.394 60.57 (394.1449, 5704.89)(395.1483, 1964.36) FindByMolecularFeature C14 H23 N3 O10 2 Pentobarbital Pentobarbital [ C11 H18 N2 O3, overall=55.21, db=55.21, CAS ID=76-74-4, KEGG ID=C07422, METLIN ID=494 ] 76-74-4 Pentobarbital + 226.134 6.9674997 55.21 C07422 (227.1412, 2702.47)(228.1349, 714.31) FindByMolecularFeature C11 H18 N2 O3 2 Perindopril lactam Perindopril lactam [ C19 H30 N2 O4, overall=73.74, db=73.74, CAS ID=129970-98-5, METLIN ID=1799 ] 129970-98-5 Perindopril lactam + 367.2463 7.4785004 73.74 (368.2539, 11828.42)(369.257, 1637.42)(735.499, 2860.65)(736.5042, 1263.45) FindByMolecularFeature C19 H30 N2 O4 2 Perindopril lactam +7.535 Perindopril lactam [ C19 H30 N2 O4, overall=74.02, db=74.02, CAS ID=129970-98-5, METLIN ID=1799 ] 129970-98-5 Perindopril lactam +7.535 + 367.2466 7.535 74.02 (368.2539, 8799.87)(369.2573, 1229.23) FindByMolecularFeature C19 H30 N2 O4 2 Perindoprilat lactam A +1.62 Perindoprilat lactam A [ C17 H26 N2 O4, overall=69.96, db=69.96, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +1.62 + 322.1886 1.62 69.96 (345.176, 789.63)(323.1963, 4267.29)(324.201, 1068.06)(325.198, 628.49) FindByMolecularFeature C17 H26 N2 O4 2 Perindoprilat lactam A +7.4085 Perindoprilat lactam A [ C17 H26 N2 O4, overall=73.67, db=73.67, CAS ID=129970-99-6, METLIN ID=1800 ] 129970-99-6 Perindoprilat lactam A +7.4085 + 322.1889 7.4085 73.67 (323.1961, 4700.81)(324.1998, 1299.22) FindByMolecularFeature C17 H26 N2 O4 2 PG(12:0/17:0) +1.023 PG(12:0/17:0) [ C35 H69 O10 P, overall=85.80, db=85.80, Lipid ID=LMGP04010050, METLIN ID=78875 ] PG(12:0/17:0) +1.023 + 697.4918 1.023 85.8 (698.4991, 37595.21)(699.5024, 17004.1)(700.5077, 4998.91)(701.5115, 655.39) FindByMolecularFeature C35 H69 O10 P 2 LMGP04010050 PG(14:0/18:3(9Z,12Z,15Z)) PG(14:0/18:3(9Z,12Z,15Z)) [ C38 H69 O10 P, overall=58.74, db=58.74, Lipid ID=LMGP04010927, METLIN ID=79752 ] PG(14:0/18:3(9Z,12Z,15Z)) + 738.4448 7.4545 58.74 (739.4512, 4056.77)(740.455, 529.71) FindByMolecularFeature C38 H69 O10 P 2 LMGP04010927 PG(19:1(9Z)/0:0) PG(19:1(9Z)/0:0) [ C25 H49 O9 P, overall=49.08, db=49.08, Lipid ID=LMGP04050022, METLIN ID=80010 ] PG(19:1(9Z)/0:0) + 541.3407 1.245 49.08 (542.3481, 3654.52)(543.3496, 2104.69) FindByMolecularFeature C25 H49 O9 P 2 LMGP04050022 Phalaenopsine T Phalaenopsine T [ C20 H27 N O5, overall=68.28, db=68.28, CAS ID=23412-97-7, KEGG ID=C10361, METLIN ID=68276 ] 23412-97-7 Phalaenopsine T + 378.2154 6.863 68.28 C10361 (379.223, 3631.02)(380.226, 1252.3) FindByMolecularFeature C20 H27 N O5 2 Phe Cys Phe Cys [ C12 H16 N2 O3 S, overall=92.19, db=92.19, METLIN ID=24017 ] Phe Cys + 285.1149 4.865 92.19 (286.122, 7408.39)(287.1255, 1026.38)(288.1237, 625.03) FindByMolecularFeature C12 H16 N2 O3 S 2 Phe Phe Gln Phe Phe Gln [ C23 H28 N4 O5, overall=99.26, db=99.26, METLIN ID=23045 ] Phe Phe Gln + 440.2055 5.386 99.26 (441.2128, 21143.26)(442.2159, 5447.0)(443.2194, 830.33) FindByMolecularFeature C23 H28 N4 O5 2 Phe Phe Gln +5.729 Phe Phe Gln [ C23 H28 N4 O5, overall=81.27, db=81.27, METLIN ID=23045 ] Phe Phe Gln +5.729 + 440.2056 5.729 81.27 (441.2131, 4002.25)(442.2168, 924.28) FindByMolecularFeature C23 H28 N4 O5 2 Phe Thr Phe Thr [ C13 H18 N2 O4, overall=70.20, db=70.20, METLIN ID=23662 ] Phe Thr + 266.1271 1.4965 70.2 (267.1344, 4028.59)(268.137, 821.42)(269.1385, 1029.58)(284.1633, 831.21) FindByMolecularFeature C13 H18 N2 O4 2 Phe Thr Cys Phe Thr Cys [ C16 H23 N3 O5 S, overall=98.77, db=98.77, METLIN ID=20856 ] Phe Thr Cys + 386.162 5.789 98.77 (387.1694, 10764.68)(388.1728, 2005.48)(389.169, 736.1) FindByMolecularFeature C16 H23 N3 O5 S 2 Phenformin Phenformin [ C10 H15 N5, overall=51.24, db=51.24, CAS ID=114-86-3, KEGG ID=C07673, METLIN ID=66713 ] 114-86-3 Phenformin + 205.1314 6.4885 51.24 C07673 (206.1386, 3226.67)(207.1487, 997.35) FindByMolecularFeature C10 H15 N5 2 Phenylbutyrylglutamine Phenylbutyrylglutamine [ C15 H20 N2 O4, overall=67.31, db=67.31, METLIN ID=62425, HMP ID=HMDB11687 ] Phenylbutyrylglutamine + 292.1429 1.526 67.31 (315.1297, 675.71)(293.1504, 3000.85)(294.1534, 805.95)(295.153, 772.61) FindByMolecularFeature C15 H20 N2 O4 2 HMDB11687 Phenyltoloxamine Phenyltoloxamine [ C17 H21 N O, overall=65.67, db=65.67, CAS ID=, METLIN ID=43309 ] Phenyltoloxamine + 255.1637 4.2060003 65.67 (256.1713, 6249.96)(257.1755, 1554.75) FindByMolecularFeature C17 H21 N O 2 p-Hydroxygliquidone p-Hydroxygliquidone [ C27 H33 N3 O7 S, overall=58.91, db=58.91, CAS ID=57081-86-4, METLIN ID=3124 ] 57081-86-4 p-Hydroxygliquidone + 543.2054 1.181 58.91 (544.2127, 2691.26)(545.2156, 1150.61) FindByMolecularFeature C27 H33 N3 O7 S 2 p-Hydroxymexiletine p-Hydroxymexiletine [ C11 H17 N O2, overall=67.73, db=67.73, CAS ID=53566-99-7, METLIN ID=1263 ] 53566-99-7 p-Hydroxymexiletine + 217.1074 7.649 67.73 (218.1147, 5329.08)(219.1166, 1132.27) FindByMolecularFeature C11 H17 N O2 2 p-Hydroxynorpseudoephedrine +3.6155 p-Hydroxynorpseudoephedrine [ C9 H13 N O2, overall=53.14, db=53.14, CAS ID=552-85-2, METLIN ID=2017 ] 552-85-2 p-Hydroxynorpseudoephedrine +3.6155 + 184.1214 3.6155 53.14 (185.1287, 6266.91)(186.1379, 1259.47) FindByMolecularFeature C9 H13 N O2 2 Phytuberin Phytuberin [ C17 H26 O4, overall=80.15, db=80.15, CAS ID=37209-50-0, KEGG ID=C09709, METLIN ID=67898 ] 37209-50-0 Phytuberin + 311.2095 4.093 80.15 C09709 (312.2168, 7733.9)(313.2225, 1498.68) FindByMolecularFeature C17 H26 O4 2 PI(12:0/12:0) +7.3865004 PI(12:0/12:0) [ C33 H63 O13 P, overall=91.20, db=91.20, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +7.3865004 + 715.4284 7.3865004 91.2 (716.4356, 23127.62)(717.4385, 7286.35)(718.4408, 911.12) FindByMolecularFeature C33 H63 O13 P 2 LMGP06010962 PI(12:0/15:0) PI(12:0/15:0) [ C36 H69 O13 P, overall=60.88, db=60.88, Lipid ID=LMGP06010015, METLIN ID=80037 ] PI(12:0/15:0) + 762.4284 1.1099999 60.88 (763.4357, 3060.65)(764.4387, 1625.0) FindByMolecularFeature C36 H69 O13 P 2 LMGP06010015 PI(18:0/16:1(9Z)) PI(18:0/16:1(9Z)) [ C43 H81 O13 P, overall=59.07, db=59.07, Lipid ID=LMGP06010857, METLIN ID=80879 ] PI(18:0/16:1(9Z)) + 836.5399 1.517 59.07 (837.5472, 2848.08)(838.5517, 1381.18)(839.5624, 2625.15) FindByMolecularFeature C43 H81 O13 P 2 LMGP06010857 Picrasin A Picrasin A [ C26 H34 O8, overall=99.38, db=99.38, CAS ID=27368-79-2, KEGG ID=C17049, METLIN ID=71524 ] 27368-79-2 Picrasin A + 474.2252 1.4905 99.38 C17049 (497.2138, 1700.49)(475.2325, 12469.38)(476.2363, 3720.08)(477.239, 747.02) FindByMolecularFeature C26 H34 O8 2 Pikromycin +1.9025 Pikromycin [ C28 H47 N O8, overall=92.61, db=92.61, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ] Pikromycin +1.9025 + 525.3303 1.9025 92.61 C11999 (526.3372, 8106.8)(527.3397, 2667.39)(528.3461, 881.41) FindByMolecularFeature C28 H47 N O8 2 LMPK04000038 Pikromycin +3.2605 Pikromycin [ C28 H47 N O8, overall=78.19, db=78.19, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ] Pikromycin +3.2605 + 525.3297 3.2605 78.19 C11999 (526.337, 7991.58)(527.3404, 2468.56) FindByMolecularFeature C28 H47 N O8 2 LMPK04000038 Pinnasterol Pinnasterol [ C27 H42 O5, overall=65.90, db=65.90, Lipid ID=LMST01010283, METLIN ID=83885 ] Pinnasterol + 446.3025 1.241 65.9 (447.3102, 1676.35)(448.3197, 903.64)(464.3367, 2768.34)(465.3394, 1180.75) FindByMolecularFeature C27 H42 O5 2 LMST01010283 PIP(20:1(11Z)/18:2(9Z,12Z)) PIP(20:1(11Z)/18:2(9Z,12Z)) [ C47 H86 O16 P2, overall=43.07, db=43.07, KEGG ID=C00626, METLIN ID=61382, HMP ID=HMDB10001 ] PIP(20:1(11Z)/18:2(9Z,12Z)) + 990.5253 1.1005 43.07 C00626 (991.5326, 3045.67)(992.5377, 1916.6) FindByMolecularFeature C47 H86 O16 P2 2 HMDB10001 Piperideine Piperideine [ C5 H9 N, overall=85.16, db=85.16, CAS ID=, KEGG ID=C06181, METLIN ID=63458 ] Piperideine + 83.0735 6.5095 85.16 C06181 (84.0806, 15132.5)(85.0838, 1296.68) FindByMolecularFeature C5 H9 N 2 Platydesmine Platydesmine [ C15 H17 N O3, overall=70.29, db=70.29, CAS ID=2824-86-4, KEGG ID=C16721, METLIN ID=71296 ] 2824-86-4 Platydesmine + 276.1475 5.208 70.29 C16721 (277.1547, 5478.04)(278.1581, 1051.11)(279.1642, 804.3) FindByMolecularFeature C15 H17 N O3 2 Pleurostyline Pleurostyline [ C25 H29 N3 O2, overall=77.01, db=77.01, CAS ID=67257-79-8, KEGG ID=C10612, METLIN ID=68428 ] 67257-79-8 Pleurostyline + 411.7386 5.57 77.01 C10612 (412.7469, 2443.53)(824.4839, 9444.0)(825.4873, 3809.2)(826.4891, 1166.72) FindByMolecularFeature C25 H29 N3 O2 2 Polygonolide +1.253 Polygonolide [ C12 H12 O4, overall=86.24, db=86.24, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide +1.253 + 237.1001 1.253 86.24 C09963 (238.1076, 8795.3)(239.1102, 1201.39) FindByMolecularFeature C12 H12 O4 2 Populin Populin [ C20 H22 O8, overall=96.79, db=96.79, CAS ID=99-17-2, KEGG ID=C10823, METLIN ID=68608 ] 99-17-2 Populin + 390.1316 1.3900001 96.79 C10823 (413.1209, 2219.61)(391.1383, 848.18)(408.1653, 19803.56)(409.1688, 4258.7)(410.1733, 1267.0) FindByMolecularFeature C20 H22 O8 2 Practolol Practolol [ C14 H22 N2 O3, overall=84.88, db=84.88, CAS ID=6673-35-4, KEGG ID=C11696, METLIN ID=69161 ] 6673-35-4 Practolol + 283.19 3.7045002 84.88 C11696 (284.1973, 11002.7)(285.2009, 1919.01) FindByMolecularFeature C14 H22 N2 O3 2 pregnan-21-ol pregnan-21-ol [ C21 H36 O, overall=40.39, db=40.39, Lipid ID=LMST02030174, KEGG ID=C00892, METLIN ID=57868 ] pregnan-21-ol + 326.2617 1.2355 40.39 C00892 (327.269, 3042.19)(328.2688, 1432.12) FindByMolecularFeature C21 H36 O 2 LMST02030174 Pro Gly Ile Pro Gly Ile [ C13 H23 N3 O4, overall=47.12, db=47.12, METLIN ID=21068 ] Pro Gly Ile + 285.1689 3.932 47.12 (308.1576, 1687.02)(286.1765, 2334.44) FindByMolecularFeature C13 H23 N3 O4 2 Pro His Glu Pro His Glu [ C16 H23 N5 O6, overall=68.30, db=68.30, METLIN ID=22516 ] Pro His Glu + 403.1456 6.0585003 68.3 (404.1529, 4321.67)(405.1562, 1252.91) FindByMolecularFeature C16 H23 N5 O6 2 Pro Phe Tyr Pro Phe Tyr [ C23 H27 N3 O5, overall=81.79, db=81.79, METLIN ID=18874 ] Pro Phe Tyr + 442.2212 5.2714996 81.79 (443.2285, 7935.8)(444.2317, 2176.01) FindByMolecularFeature C23 H27 N3 O5 2 Pro Val Val Pro Val Val [ C15 H27 N3 O4, overall=64.09, db=64.09, METLIN ID=22872 ] Pro Val Val + 313.2004 6.719 64.09 (314.207, 3584.15)(315.2085, 1040.6) FindByMolecularFeature C15 H27 N3 O4 2 Proacacipetalin Proacacipetalin [ C11 H17 N O6, overall=49.33, db=49.33, CAS ID=66871-89-4, KEGG ID=C08338, METLIN ID=66917 ] 66871-89-4 Proacacipetalin + 259.1048 6.699 49.33 C08338 (260.1111, 2688.44)(261.1144, 932.76) FindByMolecularFeature C11 H17 N O6 2 Prohydrojasmon Prohydrojasmon [ C15 H26 O3, overall=47.30, db=47.30, CAS ID=178602-66-9, KEGG ID=C18538, METLIN ID=72344 ] 178602-66-9 Prohydrojasmon + 254.1874 1.2935 47.3 C18538 (255.1935, 1247.61)(272.2223, 1587.76)(509.3805, 711.28) FindByMolecularFeature C15 H26 O3 2 Propicillan Propicillan [ C18 H22 N2 O5 S, overall=67.97, db=67.97, CAS ID=1245-44-9, KEGG ID=C13110, METLIN ID=69538 ] 1245-44-9 Propicillan + 395.1522 1.38 67.97 C13110 (396.1597, 5762.15)(397.1627, 1754.36)(398.1668, 926.77) FindByMolecularFeature C18 H22 N2 O5 S 2 Propiomazine Propiomazine [ C20 H24 N2 O S, overall=59.48, db=59.48, CAS ID=1240-15-9, KEGG ID=C07405, METLIN ID=44141 ] 1240-15-9 Propiomazine + 362.1431 4.9665003 59.48 C07405 (363.1504, 2689.7)(364.154, 1192.1) FindByMolecularFeature C20 H24 N2 O S 2 Propoxur +1.4725001 Propoxur [ C11 H15 N O3, overall=52.04, db=52.04, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +1.4725001 + 209.1054 1.4725001 52.04 C14334 (210.1126, 9351.28)(211.1216, 2208.13) FindByMolecularFeature C11 H15 N O3 2 Propoxur +1.7019999 Propoxur [ C11 H15 N O3, overall=54.72, db=54.72, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +1.7019999 + 209.1077 1.7019999 54.72 C14334 (210.115, 5196.32)(211.1107, 1172.72) FindByMolecularFeature C11 H15 N O3 2 Prosafrinine Prosafrinine [ C17 H33 N O2, overall=84.22, db=84.22, Lipid ID=LMSP01080051, METLIN ID=53951 ] Prosafrinine + 300.2777 5.303 84.22 (301.2851, 9692.8)(302.2871, 1982.11) FindByMolecularFeature C17 H33 N O2 2 LMSP01080051 Prosopinine +1.1194999 Prosopinine [ C16 H33 N O3, overall=47.10, db=47.10, Lipid ID=LMSP01080049, METLIN ID=53949 ] Prosopinine +1.1194999 + 287.2465 1.1194999 47.1 (310.2358, 842.96)(288.2537, 79069.95) FindByMolecularFeature C16 H33 N O3 2 LMSP01080049 Prostaglandin D2-biotin Prostaglandin D2-biotin [ C36 H60 N4 O6 S, overall=57.41, db=57.41, METLIN ID=44944 ] Prostaglandin D2-biotin + 693.4524 3.9984999 57.41 (694.4596, 1619.62)(695.4606, 722.53) FindByMolecularFeature C36 H60 N4 O6 S 2 Prostaglandin E2-biotin Prostaglandin E2-biotin [ C35 H58 N4 O6 S, overall=61.51, db=61.51, METLIN ID=44962 ] Prostaglandin E2-biotin + 679.4344 4.3295 61.51 (680.4417, 2657.16)(681.4458, 1287.7) FindByMolecularFeature C35 H58 N4 O6 S 2 Prothiocarb Prothiocarb [ C8 H18 N2 O S, overall=30.73, db=30.73, CAS ID=19622-08-3, KEGG ID=C18943, METLIN ID=72703 ] 19622-08-3 Prothiocarb + 212.0974 1.9575 30.73 C18943 (213.1047, 4071.94)(214.1107, 1314.42) FindByMolecularFeature C8 H18 N2 O S 2 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H74 N O9 P, overall=95.52, db=95.52, Lipid ID=LMGP03030092, METLIN ID=78832 ] PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 813.4927 5.9230003 95.52 (814.5, 24942.11)(815.5036, 10419.19)(816.5054, 2881.07)(817.5097, 321.44) FindByMolecularFeature C44 H74 N O9 P 2 LMGP03030092 PtdIns-(1,2-dihexanoyl) PtdIns-(1,2-dihexanoyl) [ C21 H39 O13 P, overall=48.01, db=48.01, METLIN ID=64898 ] PtdIns-(1,2-dihexanoyl) + 547.2363 1.3375 48.01 (548.2435, 1325.07)(549.2512, 813.04) FindByMolecularFeature C21 H39 O13 P 2 Pyridostigmine Pyridostigmine [ C9 H13 N2 O2, overall=47.00, db=47.00, CAS ID=155-97-5, KEGG ID=C07410, METLIN ID=2199 ] 155-97-5 Pyridostigmine + 180.0902 1.6925 47 C07410 (181.0975, 2405.57)(378.2144, 1339.64)(361.1859, 1025.79) FindByMolecularFeature C9 H13 N2 O2 2 Quinamide Isopropylidene Quinamide Isopropylidene [ C10 H17 N O5, overall=72.61, db=72.61, CAS ID=, METLIN ID=43826 ] Quinamide Isopropylidene + 231.1112 1.3045 72.61 (232.1185, 7799.57)(233.1245, 1169.2) FindByMolecularFeature C10 H17 N O5 2 QX-314 QX-314 [ C16 H26 N2 O, overall=28.87, db=28.87, CAS ID=24003-58-5, METLIN ID=64712 ] 24003-58-5 QX-314 + 261.1936 1.281 28.87 (284.1803, 849.47)(262.2013, 1723.84)(263.2025, 679.96) FindByMolecularFeature C16 H26 N2 O 2 Reduced 2,6-Dichlorophenolindophenol Reduced 2,6-Dichlorophenolindophenol [ C12 H9 Cl2 N O2, overall=58.97, db=58.97, KEGG ID=C05720, METLIN ID=66334 ] Reduced 2,6-Dichlorophenolindophenol + 290.9827 2.7800002 58.97 C05720 (291.99, 2952.16)(292.9929, 916.71) FindByMolecularFeature C12 H9 Cl2 N O2 2 Remikiren +4.8105 Remikiren [ C33 H50 N4 O6 S, overall=64.79, db=64.79, CAS ID=126222-34-2, KEGG ID=C07465, METLIN ID=66652 ] 126222-34-2 Remikiren +4.8105 + 647.3725 4.8105 64.79 C07465 (648.3802, 10673.43)(649.3828, 3458.48) FindByMolecularFeature C33 H50 N4 O6 S 2 Retinyl glucuronide Retinyl glucuronide [ C26 H38 O7, overall=96.86, db=96.86, CAS ID=16639-19-3, METLIN ID=2273 ] 16639-19-3 Retinyl glucuronide + 462.2615 1.9035 96.86 (463.2686, 18788.69)(464.2723, 4942.76)(465.2761, 1369.67) FindByMolecularFeature C26 H38 O7 2 Retinyl glucuronide +2.5349998 Retinyl glucuronide [ C26 H38 O7, overall=80.31, db=80.31, CAS ID=16639-19-3, METLIN ID=2273 ] 16639-19-3 Retinyl glucuronide +2.5349998 + 462.2615 2.5349998 80.31 (463.2688, 8076.94)(464.2719, 2288.75)(925.53, 2165.65)(926.5341, 1381.71) FindByMolecularFeature C26 H38 O7 2 Retinyl glucuronide +3.2575002 Retinyl glucuronide [ C26 H38 O7, overall=74.04, db=74.04, CAS ID=16639-19-3, METLIN ID=2273 ] 16639-19-3 Retinyl glucuronide +3.2575002 + 462.2616 3.2575002 74.04 (463.2689, 3122.11)(464.2721, 1092.94) FindByMolecularFeature C26 H38 O7 2 Rifamycin Rifamycin [ C37 H47 N O12, overall=94.11, db=94.11, Lipid ID=LMPK05000005, KEGG ID=C12044, METLIN ID=41003 ] Rifamycin + 697.3118 1.1015 94.11 C12044 (698.3191, 13640.46)(699.3223, 5443.25)(700.3242, 1474.81) FindByMolecularFeature C37 H47 N O12 2 LMPK05000005 Rilmenidine Rilmenidine [ C10 H16 N2 O, overall=62.92, db=62.92, CAS ID=54187-04-1, KEGG ID=C11120, METLIN ID=68861 ] 54187-04-1 Rilmenidine + 202.1069 7.418 62.92 C11120 (203.1141, 5842.6)(204.1222, 1164.33) FindByMolecularFeature C10 H16 N2 O 2 Rishitin Rishitin [ C14 H22 O2, overall=44.51, db=44.51, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 Rishitin + 222.163 1.2509999 44.51 C09715 (223.1701, 2891.79)(240.1974, 929.17) FindByMolecularFeature C14 H22 O2 2 Rivastigmine Rivastigmine [ C14 H22 N2 O2, overall=86.17, db=86.17, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine + 250.1684 9.106 86.17 C11766 (251.1757, 24059.46)(252.179, 4156.33) FindByMolecularFeature C14 H22 N2 O2 2 Rosmarinine Rosmarinine [ C18 H27 N O6, overall=78.52, db=78.52, CAS ID=520-65-0, KEGG ID=C10380, METLIN ID=68291 ] 520-65-0 Rosmarinine + 353.1838 2.1985 78.52 C10380 (354.1911, 2449.78)(355.1949, 625.61) FindByMolecularFeature C18 H27 N O6 2 Samandarine Samandarine [ C19 H31 N O2, overall=81.91, db=81.91, CAS ID=467-51-6, KEGG ID=C19950, METLIN ID=73446 ] 467-51-6 Samandarine + 305.2355 4.5614996 81.91 C19950 (306.2427, 7643.82)(307.2466, 1916.65) FindByMolecularFeature C19 H31 N O2 2 SB 200646 SB 200646 [ C15 H14 N4 O, overall=46.77, db=46.77, CAS ID=143797-63-1, KEGG ID=C11739, METLIN ID=69188 ] 143797-63-1 SB 200646 + 266.1194 1.479 46.77 C11739 (267.1267, 2501.86)(268.1272, 767.17) FindByMolecularFeature C15 H14 N4 O 2 Scarlet Red Scarlet Red [ C24 H20 N4 O, overall=61.84, db=61.84, CAS ID=85-83-6, KEGG ID=C19520, METLIN ID=73202 ] 85-83-6 Scarlet Red + 402.1452 2.791 61.84 C19520 (403.1533, 2051.64)(404.1551, 929.3) FindByMolecularFeature C24 H20 N4 O 2 Scopolamine Scopolamine [ C17 H21 N O4, overall=62.09, db=62.09, CAS ID=51-34-3, KEGG ID=C01851, METLIN ID=3433, HMP ID=HMDB03573 ] 51-34-3 Scopolamine + 320.1713 1.4705 62.09 C01851 (321.179, 6100.2)(322.1803, 1479.96) FindByMolecularFeature C17 H21 N O4 2 HMDB03573 Scopolamine N-oxide Scopolamine N-oxide [ C17 H21 N O5, overall=69.20, db=69.20, CAS ID=6106-81-6, METLIN ID=4082 ] 6106-81-6 Scopolamine N-oxide + 336.1686 2.2085 69.2 (337.1753, 3627.64)(338.1818, 951.06) FindByMolecularFeature C17 H21 N O5 2 Scorpioidin Scorpioidin [ C16 H20 O4, overall=62.35, db=62.35, CAS ID=76045-40-4, KEGG ID=C09548, METLIN ID=67795 ] 76045-40-4 Scorpioidin + 293.1632 4.7105 62.35 C09548 (294.1694, 3295.7)(295.1723, 1089.72) FindByMolecularFeature C16 H20 O4 2 Secnidazole +3.6115 Secnidazole [ C7 H11 N3 O3, overall=62.94, db=62.94, CAS ID=3366-95-8, METLIN ID=43554 ] 3366-95-8 Secnidazole +3.6115 + 185.0802 3.6115 62.94 (186.0875, 6007.94)(187.091, 1294.45) FindByMolecularFeature C7 H11 N3 O3 2 sec-o-Glucosylhamaudol sec-o-Glucosylhamaudol [ C21 H26 O10, overall=94.63, db=94.63, KEGG ID=C17484, METLIN ID=71727 ] sec-o-Glucosylhamaudol + 438.1524 1.668 94.63 C17484 (461.1414, 1627.19)(439.1597, 6816.14)(440.1634, 1898.9)(441.1653, 560.09) FindByMolecularFeature C21 H26 O10 2 Ser His His Ser His His [ C15 H21 N7 O5, overall=46.09, db=46.09, METLIN ID=22669 ] Ser His His + 379.1636 1.276 46.09 (402.1539, 1372.8)(380.1707, 6517.58)(381.176, 1681.28) FindByMolecularFeature C15 H21 N7 O5 2 Ser Ser Ser Ser Ser Ser [ C9 H17 N3 O7, overall=76.99, db=76.99, METLIN ID=23622 ] Ser Ser Ser + 301.089 3.2325 76.99 (302.0964, 5887.47)(303.0999, 974.48) FindByMolecularFeature C9 H17 N3 O7 2 Ser-Gly-OH Ser-Gly-OH [ C11 H12 N2 O7, overall=78.11, db=78.11, METLIN ID=65063 ] Ser-Gly-OH + 301.0918 4.413 78.11 (302.0993, 23488.63)(303.1025, 3493.26)(304.0972, 2183.54)(305.1022, 260.91) FindByMolecularFeature C11 H12 N2 O7 2 Serratanidine Serratanidine [ C16 H25 N O4, overall=61.03, db=61.03, CAS ID=19637-58-2, KEGG ID=C09899, METLIN ID=67995 ] 19637-58-2 Serratanidine + 295.1801 1.7195001 61.03 C09899 (296.1875, 6040.56)(297.192, 1515.75) FindByMolecularFeature C16 H25 N O4 2 Serratine Serratine [ C16 H25 N O3, overall=70.38, db=70.38, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine + 279.1842 5.6595 70.38 C09901 (280.1915, 5673.86)(281.1959, 1449.94) FindByMolecularFeature C16 H25 N O3 2 Simvastatin-6'-carboxylic acid Simvastatin-6'-carboxylic acid [ C25 H36 O7, overall=64.64, db=64.64, CAS ID=114883-30-6, METLIN ID=2452 ] 114883-30-6 Simvastatin-6'-carboxylic acid + 448.2461 1.859 64.64 (449.2562, 5326.15)(450.2598, 1528.59) FindByMolecularFeature C25 H36 O7 2 Slaframine Slaframine [ C10 H18 N2 O2, overall=81.89, db=81.89, CAS ID=20084-93-9, KEGG ID=C06185, METLIN ID=64439 ] 20084-93-9 Slaframine + 198.1373 1.8529999 81.89 C06185 (199.1445, 14843.55)(200.1477, 2365.03) FindByMolecularFeature C10 H18 N2 O2 2 Songorine Songorine [ C22 H31 N O3, overall=63.42, db=63.42, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ] 509-24-0 Songorine + 374.2545 7.6175003 63.42 C08707 (375.2617, 175883.92)(376.2648, 22201.56)(377.2678, 965.24)(749.5147, 10901.13)(750.5188, 4843.67)(751.5204, 1354.62) FindByMolecularFeature C22 H31 N O3 2 Sotalol Sotalol [ C12 H20 N2 O3 S, overall=96.52, db=96.52, CAS ID=3930-20-9, KEGG ID=C07309, METLIN ID=2474 ] 3930-20-9 Sotalol + 272.1199 5.3315 96.52 C07309 (273.1271, 10169.86)(274.1302, 1781.64)(275.1245, 818.41) FindByMolecularFeature C12 H20 N2 O3 S 2 Sphaerodiene Sphaerodiene [ C20 H36, overall=78.69, db=78.69, METLIN ID=53663 ] Sphaerodiene + 298.2622 5.7285004 78.69 (299.2695, 12638.17)(300.2729, 2509.18) FindByMolecularFeature C20 H36 2 Spiperone Spiperone [ C23 H26 F N3 O2, overall=80.60, db=80.60, CAS ID=749-02-0, METLIN ID=43483 ] 749-02-0 Spiperone + 417.184 5.5985003 80.6 (418.1913, 2795.71)(419.1933, 705.0) FindByMolecularFeature C23 H26 F N3 O2 2 Spisulosine Spisulosine [ C18 H39 N O, overall=99.22, db=99.22, Lipid ID=LMSP01080032, METLIN ID=53932 ] Spisulosine + 285.303 4.0544996 99.22 (286.3103, 42627.29)(287.3138, 8041.25)(288.3163, 1147.01) FindByMolecularFeature C18 H39 N O 2 LMSP01080032 Spongipregnoloside D Spongipregnoloside D [ C40 H64 O16, overall=99.45, db=99.45, Lipid ID=LMST02030220, METLIN ID=84310 ] Spongipregnoloside D + 817.4459 1.088 99.45 (818.4532, 18287.34)(819.4569, 8308.2)(820.4581, 2567.38)(821.4627, 494.9) FindByMolecularFeature C40 H64 O16 2 LMST02030220 stigmast-25-en-3?-ol +1.4 stigmast-25-en-3?-ol [ C29 H50 O, overall=62.56, db=62.56, METLIN ID=41780 ] stigmast-25-en-3?-ol +1.4 + 436.3659 1.4 62.56 (437.3737, 3386.63)(438.3759, 1342.97) FindByMolecularFeature C29 H50 O 2 Strophanthidin Semicarbazide Strophanthidin Semicarbazide [ C24 H35 N3 O6, overall=61.57, db=61.57, CAS ID=, METLIN ID=44254 ] Strophanthidin Semicarbazide + 483.2363 1.894 61.57 (484.2436, 2326.62)(485.2469, 898.71) FindByMolecularFeature C24 H35 N3 O6 2 SU 5416 SU 5416 [ C15 H14 N2 O, overall=66.31, db=66.31, CAS ID=204005-46-9, METLIN ID=45544 ] 204005-46-9 SU 5416 + 238.1108 4.796 66.31 (239.1181, 3344.1)(240.1221, 969.82) FindByMolecularFeature C15 H14 N2 O 2 Suxibuzone Suxibuzone [ C24 H26 N2 O6, overall=67.90, db=67.90, CAS ID=27470-51-5, METLIN ID=43488 ] 27470-51-5 Suxibuzone + 455.2053 2.4194999 67.9 (456.2126, 2344.0)(457.2174, 875.14) FindByMolecularFeature C24 H26 N2 O6 2 Tecomine Tecomine [ C11 H17 N O, overall=55.33, db=55.33, CAS ID=6878-83-7, KEGG ID=C09988, METLIN ID=68067 ] 6878-83-7 Tecomine + 179.1312 4.7415 55.33 C09988 (180.1385, 4984.72)(181.1402, 2220.95) FindByMolecularFeature C11 H17 N O 2 Tecostanine Tecostanine [ C11 H21 N O, overall=64.55, db=64.55, CAS ID=708-18-9, KEGG ID=C09989, METLIN ID=68068 ] 708-18-9 Tecostanine + 200.1889 5.1870003 64.55 C09989 (201.1962, 6373.78)(202.1964, 1369.2) FindByMolecularFeature C11 H21 N O 2 Telithromycin Telithromycin [ C43 H65 N5 O10, overall=40.61, db=40.61, CAS ID=191114-48-4, KEGG ID=C12009, METLIN ID=43887 ] 191114-48-4 Telithromycin + 833.4494 1.047 40.61 C12009 (834.4567, 2752.72)(835.4607, 1471.38) FindByMolecularFeature C43 H65 N5 O10 2 Tenuazonic acid Tenuazonic acid [ C10 H15 N O3, overall=40.94, db=40.94, CAS ID=27778-66-1, KEGG ID=C08511, METLIN ID=67032 ] 27778-66-1 Tenuazonic acid + 197.1053 1.5935 40.94 C08511 (220.0961, 646.52)(198.1126, 3209.58)(199.1067, 836.66) FindByMolecularFeature C10 H15 N O3 2 Terbucarb Terbucarb [ C17 H27 N O2, overall=98.83, db=98.83, CAS ID=1918-11-2, KEGG ID=C19129, METLIN ID=72871 ] 11/2/1918 Terbucarb + 277.2046 4.4575 98.83 C19129 (278.2119, 3451321.2)(279.2153, 619190.8)(280.2179, 63287.37)(281.2211, 6425.94) FindByMolecularFeature C17 H27 N O2 2 Testosterone phenylpropionate Testosterone phenylpropionate [ C28 H36 O3, overall=73.91, db=73.91, CAS ID=1255-49-8, KEGG ID=C14667, METLIN ID=70245 ] 1255-49-8 Testosterone phenylpropionate + 442.2468 4.355 73.91 C14667 (443.254, 7877.37)(444.257, 2408.27) FindByMolecularFeature C28 H36 O3 2 Tetradecylamine +4.2875004 Tetradecylamine [ C14 H31 N, overall=60.91, db=60.91, CAS ID=2016-42-4, METLIN ID=3313 ] 2016-42-4 Tetradecylamine +4.2875004 + 213.2454 4.2875004 60.91 (214.2531, 3478.92)(215.2567, 1214.62) FindByMolecularFeature C14 H31 N 2 Tetranor-PGEM-d6 Tetranor-PGEM-d6 [ C16 H16 D6 O7, overall=62.43, db=62.43, Lipid ID=LMFA03010175, METLIN ID=36222 ] Tetranor-PGEM-d6 + 332.1742 1.269 62.43 (333.1814, 3664.85)(334.187, 878.92)(335.1838, 1041.55) FindByMolecularFeature C16 H16 D6 O7 2 LMFA03010175 Tetranor-PGF1alpha +4.7539997 Tetranor-PGF1alpha [ C16 H28 O5, overall=73.47, db=73.47, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha +4.7539997 + 317.2206 4.7539997 73.47 (318.2279, 4764.56)(319.2311, 1255.09) FindByMolecularFeature C16 H28 O5 2 LMFA03010213 TG(10:0/10:0/10:0) TG(10:0/10:0/10:0) [ C33 H62 O6, overall=65.14, db=65.14, Lipid ID=LMGL03012617, CAS ID=621-71-6, METLIN ID=5532, HMP ID=HMDB00548 ] 621-71-6 TG(10:0/10:0/10:0) + 571.4795 1.0174999 65.14 (572.4868, 4568.22)(573.4896, 1946.79) FindByMolecularFeature C33 H62 O6 2 HMDB00548 LMGL03012617 Thapsigargin Thapsigargin [ C34 H50 O12, overall=59.01, db=59.01, KEGG ID=C09561, METLIN ID=41196 ] Thapsigargin + 650.3312 3.619 59.01 C09561 (651.3384, 1525.32)(652.3411, 1003.89) FindByMolecularFeature C34 H50 O12 2 Thiothixene Thiothixene [ C23 H29 N3 O2 S2, overall=88.90, db=88.90, CAS ID=5591-45-7, KEGG ID=D00374, METLIN ID=43349 ] 5591-45-7 Thiothixene + 465.1529 6.8815002 88.9 D00374 (466.1604, 7165.47)(467.1644, 1724.75)(468.1573, 1134.6) FindByMolecularFeature C23 H29 N3 O2 S2 2 Thr Gly Ser Thr Gly Ser [ C9 H17 N3 O6, overall=57.82, db=57.82, METLIN ID=21596 ] Thr Gly Ser + 280.1359 4.5395 57.82 (281.1432, 14650.79)(282.1463, 2238.65)(283.1411, 1186.72) FindByMolecularFeature C9 H17 N3 O6 2 Thr Gly Ser +7.7 Thr Gly Ser [ C9 H17 N3 O6, overall=61.68, db=61.68, METLIN ID=21596 ] Thr Gly Ser +7.7 + 280.1358 7.7 61.68 (281.1431, 9871.78)(282.147, 1618.42) FindByMolecularFeature C9 H17 N3 O6 2 Thr Ile Thr Ile [ C10 H20 N2 O4, overall=67.06, db=67.06, METLIN ID=23987 ] Thr Ile + 232.1432 7.8190002 67.06 (233.1501, 3676.77)(234.1476, 678.9) FindByMolecularFeature C10 H20 N2 O4 2 Tolnaftate Tolnaftate [ C19 H17 N O S, overall=89.05, db=89.05, CAS ID=2398-96-1, METLIN ID=43356 ] 2398-96-1 Tolnaftate + 329.0836 1.3050001 89.05 (330.0909, 12622.57)(331.0961, 2714.44)(332.0932, 1088.74) FindByMolecularFeature C19 H17 N O S 2 Toluene +1.144 Toluene [ C7 H8, overall=47.61, db=47.61, CAS ID=108-88-3, KEGG ID=C01455, METLIN ID=65600 ] 108-88-3 Toluene +1.144 + 70.08 1.144 47.61 C01455 (93.0699, 5816.5)(163.147, 3607.24)(71.0858, 1394.79) FindByMolecularFeature C7 H8 2 Totarol-19-Carboxylic Acid +1.8885 Totarol-19-Carboxylic Acid [ C20 H28 O3, overall=54.80, db=54.80, CAS ID=, METLIN ID=44467 ] Totarol-19-Carboxylic Acid +1.8885 + 338.1844 1.8885 54.8 (339.1916, 4663.39)(340.1948, 1910.74) FindByMolecularFeature C20 H28 O3 2 Toxoflavine Toxoflavine [ C7 H7 N5 O2, overall=47.66, db=47.66, CAS ID=84-82-2, KEGG ID=C16789, METLIN ID=71343 ] 84-82-2 Toxoflavine + 193.0608 2.4134998 47.66 C16789 (194.0681, 6193.55)(195.074, 1308.64) FindByMolecularFeature C7 H7 N5 O2 2 Trandolaprilat Trandolaprilat [ C22 H30 N2 O5, overall=74.13, db=74.13, CAS ID=87679-71-8, METLIN ID=2888 ] 87679-71-8 Trandolaprilat + 419.2413 6.4715 74.13 (420.2486, 4758.81)(421.2529, 1516.28) FindByMolecularFeature C22 H30 N2 O5 2 Triazamate Triazamate [ C13 H22 N4 O3 S, overall=97.63, db=97.63, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate + 314.1412 5.4755 97.63 C18770 (315.1484, 14831.16)(316.1518, 2367.12)(317.1491, 1008.52) FindByMolecularFeature C13 H22 N4 O3 S 2 Triazamate +8.6145 Triazamate [ C13 H22 N4 O3 S, overall=99.48, db=99.48, CAS ID=112143-82-5, KEGG ID=C18770, METLIN ID=72541 ] 112143-82-5 Triazamate +8.6145 + 314.1411 8.6145 99.48 C18770 (315.1484, 36806.41)(316.1513, 6461.28)(317.1479, 2456.96)(318.1598, 273.98) FindByMolecularFeature C13 H22 N4 O3 S 2 Tricaine +7.3739996 Tricaine [ C9 H11 N O2, overall=85.95, db=85.95, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine +7.3739996 + 165.0792 7.3739996 85.95 C18090 (166.0865, 7523.38)(167.0903, 857.23) FindByMolecularFeature C9 H11 N O2 2 Trichostatin A +6.1394997 Trichostatin A [ C17 H22 N2 O3, overall=63.30, db=63.30, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +6.1394997 + 319.1889 6.1394997 63.3 (320.1971, 2809.23)(321.1988, 954.64) FindByMolecularFeature C17 H22 N2 O3 2 LMPK01000055 Trichothecin Trichothecin [ C19 H24 O5, overall=72.77, db=72.77, CAS ID=6379-69-7, KEGG ID=C09742, METLIN ID=67917 ] 6379-69-7 Trichothecin + 332.1634 1.856 72.77 C09742 (333.1707, 4843.0)(334.1766, 1032.98) FindByMolecularFeature C19 H24 O5 2 Tridesacetoxykhivorin Tridesacetoxykhivorin [ C26 H36 O7, overall=66.07, db=66.07, CAS ID=, METLIN ID=43773 ] Tridesacetoxykhivorin + 460.246 1.3635 66.07 (461.2533, 3266.49)(462.256, 1343.41) FindByMolecularFeature C26 H36 O7 2 Trillenogenin Trillenogenin [ C26 H36 O8, overall=42.93, db=42.93, Lipid ID=LMST01080047, METLIN ID=84204 ] Trillenogenin + 476.2409 2.0809999 42.93 (477.2479, 6099.17)(478.2526, 1640.92)(479.2627, 1032.99)(494.275, 8266.29)(495.2653, 4241.92)(496.2828, 1656.68) FindByMolecularFeature C26 H36 O8 2 LMST01080047 Trimedlure Trimedlure [ C12 H21 Cl O2, overall=48.63, db=48.63, CAS ID=12002-53-8, METLIN ID=43901 ] 12002-53-8 Trimedlure + 254.103 1.7075 48.63 (255.1103, 2946.75)(256.1189, 1033.48) FindByMolecularFeature C12 H21 Cl O2 2 Triprolidine Triprolidine [ C19 H22 N2, overall=41.15, db=41.15, CAS ID=486-12-4, METLIN ID=2969 ] 486-12-4 Triprolidine + 295.2076 7.7345 41.15 (296.215, 77516.95)(297.2173, 6310.89)(591.4209, 7256.75)(592.4244, 2583.7)(593.4267, 953.24) FindByMolecularFeature C19 H22 N2 2 Troglitazone sulfate +1.0325 Troglitazone sulfate [ C24 H27 N O8 S2, overall=24.34, db=24.34, CAS ID=107187-86-0, METLIN ID=2972 ] 107187-86-0 Troglitazone sulfate +1.0325 + 521.1167 1.0325 24.34 (522.1215, 7133.13)(539.1486, 14569.35)(540.1456, 9278.92)(541.1445, 3709.29)(542.1416, 1149.15) FindByMolecularFeature C24 H27 N O8 S2 2 Tromethamine +6.3055 Tromethamine [ C4 H11 N O3, overall=74.98, db=74.98, CAS ID=, KEGG ID=C07182, METLIN ID=43366 ] Tromethamine +6.3055 + 121.0734 6.3055 74.98 C07182 (122.0807, 12394.6)(123.0897, 982.73) FindByMolecularFeature C4 H11 N O3 2 Trp Trp Trp Trp [ C22 H22 N4 O3, overall=57.10, db=57.10, METLIN ID=23891 ] Trp Trp + 390.1694 2.865 57.1 (391.1766, 2475.88)(392.1759, 960.55) FindByMolecularFeature C22 H22 N4 O3 2 Trp Val Pro Trp Val Pro [ C21 H28 N4 O4, overall=96.32, db=96.32, METLIN ID=20272 ] Trp Val Pro + 400.21 1.109 96.32 (423.203, 854.24)(401.2172, 6591.41)(402.2225, 1796.02)(403.2296, 694.39)(418.2438, 130187.01)(419.2472, 30266.31)(420.2503, 5463.38)(421.2523, 1425.2) FindByMolecularFeature C21 H28 N4 O4 2 Tuliposide A Tuliposide A [ C11 H18 O8, overall=81.01, db=81.01, CAS ID=19870-30-5, KEGG ID=C08561, METLIN ID=67065 ] 19870-30-5 Tuliposide A + 295.1269 7.008 81.01 C08561 (296.1342, 6687.79)(297.1388, 1022.29) FindByMolecularFeature C11 H18 O8 2 Tumonoic Acid D Tumonoic Acid D [ C16 H29 N O3, overall=99.78, db=99.78, METLIN ID=65438 ] Tumonoic Acid D + 300.2415 6.3765 99.78 (301.2488, 236897.64)(302.2519, 44424.56)(303.2546, 5679.79)(304.2583, 959.23) FindByMolecularFeature C16 H29 N O3 2 Tussilagine Tussilagine [ C10 H17 N O3, overall=53.91, db=53.91, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine + 199.121 1.3225 53.91 C10411 (222.1139, 855.81)(200.1283, 6113.44)(201.1288, 1692.1) FindByMolecularFeature C10 H17 N O3 2 Tyr Leu Val Tyr Leu Val [ C20 H31 N3 O5, overall=80.51, db=80.51, METLIN ID=15886 ] Tyr Leu Val + 415.2075 1.1345 80.51 (416.2148, 42921.1)(417.2179, 8216.88) FindByMolecularFeature C20 H31 N3 O5 2 Tyr Met Glu +6.5425 Tyr Met Glu [ C19 H27 N3 O7 S, overall=61.95, db=61.95, METLIN ID=17013 ] Tyr Met Glu +6.5425 + 458.183 6.5425 61.95 (459.1903, 3031.93)(460.1937, 1106.3) FindByMolecularFeature C19 H27 N3 O7 S 2 Tyr Tyr Tyr Tyr [ C18 H20 N2 O5, overall=63.90, db=63.90, METLIN ID=23766 ] Tyr Tyr + 344.1346 2.942 63.9 (345.1418, 4920.85)(346.1465, 1206.03) FindByMolecularFeature C18 H20 N2 O5 2 Tyr Tyr Lys Tyr Tyr Lys [ C24 H32 N4 O6, overall=75.96, db=75.96, METLIN ID=23500 ] Tyr Tyr Lys + 472.2319 5.467 75.96 (473.2387, 4923.73)(474.2422, 1603.8) FindByMolecularFeature C24 H32 N4 O6 2 Tyramine-O-sulfate Tyramine-O-sulfate [ C8 H11 N O4 S, overall=70.27, db=70.27, CAS ID=30223-92-8, METLIN ID=58408, HMP ID=HMDB06409 ] 30223-92-8 Tyramine-O-sulfate + 217.0412 1.503 70.27 (218.0485, 7114.15)(219.0497, 984.61) FindByMolecularFeature C8 H11 N O4 S 2 HMDB06409 Ubisemiquinone Ubisemiquinone [ C59 H90 O4, overall=91.25, db=91.25, CAS ID=27696-12-4, METLIN ID=6506, HMP ID=HMDB02139 ] 27696-12-4 Ubisemiquinone + 879.7095 1.051 91.25 (880.7167, 3498.73)(881.72, 2226.51)(882.7253, 967.84) FindByMolecularFeature C59 H90 O4 2 HMDB02139 Val Arg Cys Val Arg Cys [ C14 H28 N6 O4 S, overall=69.05, db=69.05, METLIN ID=18924 ] Val Arg Cys + 376.1897 5.6844997 69.05 (377.197, 9218.82)(378.1998, 967.11) FindByMolecularFeature C14 H28 N6 O4 S 2 Val Arg Val Val Arg Val [ C16 H32 N6 O4, overall=53.82, db=53.82, METLIN ID=20255 ] Val Arg Val + 372.2503 1.402 53.82 (395.2424, 987.0)(373.258, 1201.14)(390.284, 4747.47)(391.2845, 2009.31) FindByMolecularFeature C16 H32 N6 O4 2 Val Gly Val Val Gly Val [ C12 H23 N3 O4, overall=47.11, db=47.11, METLIN ID=23531 ] Val Gly Val + 273.1696 6.6665 47.11 (296.1577, 1522.16)(274.1765, 1771.69) FindByMolecularFeature C12 H23 N3 O4 2 Val His Lys Val His Lys [ C17 H30 N6 O4, overall=65.45, db=65.45, METLIN ID=23511 ] Val His Lys + 404.2139 5.7905 65.45 (405.2204, 4214.43)(406.2197, 914.76) FindByMolecularFeature C17 H30 N6 O4 2 Val Phe Val Val Phe Val [ C19 H29 N3 O4, overall=81.67, db=81.67, METLIN ID=20337 ] Val Phe Val + 363.2159 1.9990001 81.67 (364.2232, 12835.19)(365.226, 3286.21) FindByMolecularFeature C19 H29 N3 O4 2 Val Phe Val +2.0945 Val Phe Val [ C19 H29 N3 O4, overall=75.66, db=75.66, METLIN ID=20337 ] Val Phe Val +2.0945 + 363.216 2.0945 75.66 (364.2233, 12688.71)(365.2263, 3715.74) FindByMolecularFeature C19 H29 N3 O4 2 Verapamil Verapamil [ C27 H38 N2 O4, overall=98.88, db=98.88, CAS ID=52-53-9, KEGG ID=C07188, METLIN ID=3009, HMP ID=HMDB01850 ] 52-53-9 Verapamil + 454.2835 3.9984999 98.88 C07188 (477.2732, 2099.7)(478.2753, 761.96)(455.2911, 464035.2)(456.2938, 143027.84)(457.2958, 26958.83)(458.2961, 4108.69)(459.3032, 330.62) FindByMolecularFeature C27 H38 N2 O4 2 HMDB01850 VPGPR Enterostatin +8.0585 VPGPR Enterostatin [ C23 H40 N8 O6, overall=37.45, db=37.45, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ] 144964-56-7 VPGPR Enterostatin +8.0585 + 541.3294 8.0585 37.45 (542.3367, 4896.0)(543.3388, 612.83) FindByMolecularFeature C23 H40 N8 O6 2 HMDB03577 W123 +4.6785 W123 [ C17 H26 N2 O3, overall=79.88, db=79.88, METLIN ID=64710 ] W123 +4.6785 + 306.1942 4.6785 79.88 (307.2015, 7249.15)(308.2055, 1760.53) FindByMolecularFeature C17 H26 N2 O3 2 W123 +7.462 W123 [ C17 H26 N2 O3, overall=83.48, db=83.48, METLIN ID=64710 ] W123 +7.462 + 306.1943 7.462 83.48 (307.2016, 10469.62)(308.2047, 2364.12) FindByMolecularFeature C17 H26 N2 O3 2 W123 +7.5655003 W123 [ C17 H26 N2 O3, overall=70.27, db=70.27, METLIN ID=64710 ] W123 +7.5655003 + 306.1937 7.5655003 70.27 (307.201, 3644.59)(308.2057, 1032.24) FindByMolecularFeature C17 H26 N2 O3 2 Westiellamide Westiellamide [ C27 H42 N6 O6, overall=45.12, db=45.12, CAS ID=131998-54-4, KEGG ID=C15739, METLIN ID=71070 ] 131998-54-4 Westiellamide + 546.3201 4.4455004 45.12 C15739 (547.3274, 2693.69)(548.3301, 1329.54) FindByMolecularFeature C27 H42 N6 O6 2 Zalcitabine Zalcitabine [ C9 H13 N3 O3, overall=84.99, db=84.99, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine + 211.096 7.8085003 84.99 C07207 (212.1032, 7080.51)(213.105, 889.03) FindByMolecularFeature C9 H13 N3 O3 2 Zaprinast +6.545 Zaprinast [ C13 H13 N5 O2, overall=79.65, db=79.65, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast +6.545 + 271.106 6.545 79.65 (272.1133, 4226.41)(273.1181, 762.01) FindByMolecularFeature C13 H13 N5 O2 2 Z-Arg-Arg-NHMec Z-Arg-Arg-NHMec [ C30 H39 N9 O6, overall=59.90, db=59.90, CAS ID=88937-61-5, KEGG ID=C02334, METLIN ID=65750 ] 88937-61-5 Z-Arg-Arg-NHMec + 638.3302 1.5239999 59.9 C02334 (639.3372, 2347.26)(640.3417, 1269.62)(641.3257, 725.61) FindByMolecularFeature C30 H39 N9 O6 2 Zinnolide +6.583 Zinnolide [ C15 H18 O5, overall=72.36, db=72.36, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ] 99257-12-2 Zinnolide +6.583 + 295.1419 6.583 72.36 C09983 (296.1492, 14741.2)(297.153, 2843.55)(298.1511, 2100.08) FindByMolecularFeature C15 H18 O5 2 Zolpidem Metabolite II Zolpidem Metabolite II [ C19 H19 N3 O3, overall=99.42, db=99.42, CAS ID=109461-15-6, METLIN ID=3073 ] 109461-15-6 Zolpidem Metabolite II + 337.1426 3.834 99.42 (338.1499, 32481.42)(339.1532, 7545.05)(340.1556, 1233.67) FindByMolecularFeature C19 H19 N3 O3 2 (-)-Fusicoplagin A (-)-Fusicoplagin A [ C24 H38 O7, overall=49.57, db=49.57, METLIN ID=53690 ] (-)-Fusicoplagin A + 455.2891 1.384 49.57 (456.2964, 2374.81)(457.2954, 1584.67) FindByMolecularFeature C24 H38 O7 1 (-)-Hygroline +5.039 (-)-Hygroline [ C8 H17 N O, overall=48.96, db=48.96, CAS ID=496-47-9, KEGG ID=C10152, METLIN ID=68157 ] 496-47-9 (-)-Hygroline +5.039 + 165.1156 5.039 48.96 C10152 (166.1228, 3998.43)(167.1182, 1520.29) FindByMolecularFeature C8 H17 N O 1 (-)-Sedamine (-)-Sedamine [ C14 H21 N O, overall=77.25, db=77.25, CAS ID=497-88-1, KEGG ID=C10171, METLIN ID=64453 ] 497-88-1 (-)-Sedamine + 241.1431 4.537 77.25 C10171 (242.1504, 5733.22)(243.1541, 1156.1) FindByMolecularFeature C14 H21 N O 1 (+)-Atherospermoline (+)-Atherospermoline [ C36 H38 N2 O6, overall=60.10, db=60.10, CAS ID=21008-67-3, KEGG ID=C11141, METLIN ID=68871 ] 21008-67-3 (+)-Atherospermoline + 616.2524 1.246 60.1 C11141 (617.2597, 1893.26)(618.2654, 899.37) FindByMolecularFeature C36 H38 N2 O6 1 (+)-Serradiol (+)-Serradiol [ C20 H32 O2, overall=20.01, db=20.01, METLIN ID=53642 ] (+)-Serradiol + 304.2425 1.077 20.01 (327.2329, 1736.26)(305.2476, 1479.4) FindByMolecularFeature C20 H32 O2 1 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +4.696 (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol [ C17 H27 N O3, overall=74.33, db=74.33, KEGG ID=C04875, METLIN ID=66272 ] (+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol +4.696 + 293.1987 4.696 74.33 C04875 (294.2059, 3514.98)(295.2105, 920.24) FindByMolecularFeature C17 H27 N O3 1 (±)8-gingerol +1.158 (±)8-gingerol [ C19 H30 O4, overall=47.30, db=47.30, CAS ID=77398-92-6, METLIN ID=84966 ] 77398-92-6 (±)8-gingerol +1.158 + 322.2156 1.158 47.3 (345.2086, 1147.91)(323.222, 1414.24)(340.2476, 1085.57) FindByMolecularFeature C19 H30 O4 1 (±)-Ibuprofen +1.336 (±)-Ibuprofen [ C13 H18 O2, overall=47.01, db=47.01, CAS ID=15687-27-1, KEGG ID=C01588, METLIN ID=572, HMP ID=HMDB01925 ] 15687-27-1 (±)-Ibuprofen +1.336 + 206.1306 1.336 47.01 C01588 (207.1376, 2196.13)(413.269, 1445.08)(414.2774, 667.72) FindByMolecularFeature C13 H18 O2 1 HMDB01925 (10S)-Juvenile hormone III acid diol +1.689 (10S)-Juvenile hormone III acid diol [ C15 H26 O4, overall=58.36, db=58.36, CAS ID=, KEGG ID=C16506, METLIN ID=64602 ] (10S)-Juvenile hormone III acid diol +1.689 + 270.1826 1.689 58.36 C16506 (271.1899, 2216.75)(272.1943, 927.56) FindByMolecularFeature C15 H26 O4 1 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester [ C13 H15 N2 O2, overall=62.26, db=62.26, CAS ID=819850-13-0, METLIN ID=44983 ] 819850-13-0 (1H-Indol-4-yl)-Carbamic Acid tert-butyl ester + 231.1116 2.75 62.26 (232.1188, 2765.89)(233.1235, 631.51) FindByMolecularFeature C13 H15 N2 O2 1 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.657 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=69.19, db=69.19, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.657 + 240.1734 1.657 69.19 (241.1807, 5361.2)(242.1808, 1179.64) FindByMolecularFeature C14 H24 O3 1 LMFA02010016 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +4.813 (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid [ C14 H24 O3, overall=49.87, db=49.87, Lipid ID=LMFA02010016, METLIN ID=74961 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +4.813 + 257.1992 4.813 49.87 (258.2065, 2755.07)(259.2049, 864.54) FindByMolecularFeature C14 H24 O3 1 LMFA02010016 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, overall=42.88, db=42.88, Lipid ID=LMFA02010015, METLIN ID=74960 ] (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid + 273.1587 1.124 42.88 (274.1637, 1099.21)(291.1942, 1220.6) FindByMolecularFeature C16 H28 O3 1 LMFA02010015 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.34 (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid [ C24 H40 O5, overall=15.09, db=15.09, METLIN ID=42694 ] (22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.34 + 408.2842 1.34 15.09 (431.2722, 1343.77)(409.2933, 1312.27) FindByMolecularFeature C24 H40 O5 1 (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine [ C29 H51 N O7 S, overall=63.51, db=63.51, Lipid ID=LMST05040007, METLIN ID=57993 ] (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oyl taurine + 557.3384 3.649 63.51 (580.3273, 1365.14)(558.3457, 1239.41)(575.3723, 2557.03)(576.3774, 960.64) FindByMolecularFeature C29 H51 N O7 S 1 LMST05040007 (3Z)-Phytochromobilin +1.17 (3Z)-Phytochromobilin [ C33 H36 N4 O6, overall=46.69, db=46.69, CAS ID=, KEGG ID=C05913, METLIN ID=63938 ] (3Z)-Phytochromobilin +1.17 + 292.1318 1.17 46.69 C05913 (293.1386, 834.82)(585.2715, 1095.03) FindByMolecularFeature C33 H36 N4 O6 1 (4OH,8Z,t18:1) sphingosine +1.29 (4OH,8Z,t18:1) sphingosine [ C18 H37 N O3, overall=75.58, db=75.58, Lipid ID=LMSP01080009, METLIN ID=53909 ] (4OH,8Z,t18:1) sphingosine +1.29 + 315.2774 1.29 75.58 (316.2847, 3416.58)(317.2839, 718.56) FindByMolecularFeature C18 H37 N O3 1 LMSP01080009 (R)-(+)-2-Pyrrolidone-5-carboxylic acid (R)-(+)-2-Pyrrolidone-5-carboxylic acid [ C5 H7 N O3, overall=47.53, db=47.53, CAS ID=4042-36-8, KEGG ID=C02237, METLIN ID=63632, HMP ID=HMDB00805 ] 4042-36-8 (R)-(+)-2-Pyrrolidone-5-carboxylic acid + 129.0427 7.082 47.53 C02237 (130.051, 3039.03)(147.0763, 11596.38) FindByMolecularFeature C5 H7 N O3 1 HMDB00805 (R,S)-Nicotine (R,S)-Nicotine [ C10 H14 N2, overall=57.13, db=57.13, CAS ID=22083-74-5, KEGG ID=C16150, METLIN ID=63872 ] 22083-74-5 (R,S)-Nicotine + 184.0964 7.368 57.13 C16150 (185.1037, 3290.8)(186.1115, 799.5)(187.1083, 1117.92) FindByMolecularFeature C10 H14 N2 1 (S)-(-)-1,1'-Bi-2-naphthol (S)-(-)-1,1'-Bi-2-naphthol [ C20 H14 O2, overall=80.13, db=80.13, CAS ID=18531-99-2, METLIN ID=63041 ] 18531-99-2 (S)-(-)-1,1'-Bi-2-naphthol + 286.0986 6.4 80.13 (287.1059, 3926.0)(288.1092, 1004.9) FindByMolecularFeature C20 H14 O2 1 (S)-Piperidine-2-carboxamide +9.334 (S)-Piperidine-2-carboxamide [ C6 H12 N2 O, overall=68.48, db=68.48, KEGG ID=C19809, METLIN ID=73373 ] (S)-Piperidine-2-carboxamide +9.334 + 128.0947 9.334 68.48 C19809 (129.102, 6352.21)(130.1042, 1064.58) FindByMolecularFeature C6 H12 N2 O 1 ?-3 Arachidonic Acid ethyl ester ?-3 Arachidonic Acid ethyl ester [ C22 H36 O2, overall=58.37, db=58.37, CAS ID=123940-93-2, METLIN ID=45179 ] 123940-93-2 ?-3 Arachidonic Acid ethyl ester + 332.2736 1.244 58.37 (355.2627, 5690.94)(356.2662, 2033.53)(333.2813, 1344.79) FindByMolecularFeature C22 H36 O2 1 ?-Alanyl-L-arginine ?-Alanyl-L-arginine [ C9 H19 N5 O3, overall=58.32, db=58.32, CAS ID=, KEGG ID=C05340, METLIN ID=63571 ] ?-Alanyl-L-arginine + 245.1458 7.778 58.32 C05340 (246.1531, 8128.27)(247.1557, 1249.98) FindByMolecularFeature C9 H19 N5 O3 1 ?-Glutamyl-?-aminobutyraldehyde ?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=75.86, db=75.86, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ] ?-Glutamyl-?-aminobutyraldehyde + 216.111 6.748 75.86 C15700 (217.1183, 5094.47)(218.1174, 659.39) FindByMolecularFeature C9 H16 N2 O4 1 ?-Glutamyl-?-aminobutyraldehyde +3.302 ?-Glutamyl-?-aminobutyraldehyde [ C9 H16 N2 O4, overall=47.25, db=47.25, CAS ID=, KEGG ID=C15700, METLIN ID=63481 ] ?-Glutamyl-?-aminobutyraldehyde +3.302 + 216.1106 3.302 47.25 C15700 (239.0992, 599.37)(217.118, 4184.25) FindByMolecularFeature C9 H16 N2 O4 1 ?-PHENYL-gamma-Aminobutyric Acid +1.473 ?-PHENYL-gamma-Aminobutyric Acid [ C10 H13 N O2, overall=86.00, db=86.00, CAS ID=1078-21-3, METLIN ID=73557 ] 1078-21-3 ?-PHENYL-gamma-Aminobutyric Acid +1.473 + 179.0951 1.473 86 (180.1024, 51332.79)(181.1059, 6013.08) FindByMolecularFeature C10 H13 N O2 1 ?-vinyl acrylic acid ?-vinyl acrylic acid [ C5 H6 O2, overall=20.43, db=20.43, Lipid ID=LMFA01030099, METLIN ID=34777 ] ?-vinyl acrylic acid + 98.0385 1.305 20.43 (99.0464, 2656.31)(197.0823, 2114.85) FindByMolecularFeature C5 H6 O2 1 LMFA01030099 1-(3-Aminopropyl)-4-aminobutanal +2.719 1-(3-Aminopropyl)-4-aminobutanal [ C7 H16 N2 O, overall=79.22, db=79.22, CAS ID=, KEGG ID=, METLIN ID=62806, HMP ID=HMDB12135 ] 1-(3-Aminopropyl)-4-aminobutanal +2.719 + 144.1262 2.719 79.22 (145.1334, 5108.88)(146.1353, 668.1) FindByMolecularFeature C7 H16 N2 O 1 HMDB12135 1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.067 1-(5-Hydroxy-2-pyrimidinyl)piperazine [ C8 H12 N4 O, overall=56.63, db=56.63, CAS ID=55745-85-2, METLIN ID=1453 ] 55745-85-2 1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.067 + 202.0826 2.067 56.63 (203.0899, 3418.78)(204.098, 731.32) FindByMolecularFeature C8 H12 N4 O 1 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +2.863 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=62.89, db=62.89, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ] 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +2.863 + 256.1063 2.863 62.89 C15497 (257.1136, 2494.8)(258.1167, 690.74) FindByMolecularFeature C11 H16 N2 O5 1 HMDB11648 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +3.215 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide [ C11 H16 N2 O5, overall=52.73, db=52.73, KEGG ID=C15497, METLIN ID=62397, HMP ID=HMDB11648 ] 1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +3.215 + 256.1065 3.215 52.73 C15497 (257.1138, 3098.91)(258.1131, 937.6) FindByMolecularFeature C11 H16 N2 O5 1 HMDB11648 1,1,2-Triphenylpropane +1.262 1,1,2-Triphenylpropane [ C21 H20, overall=67.30, db=67.30, CAS ID=94871-36-0, KEGG ID=C14278, METLIN ID=69935 ] 94871-36-0 1,1,2-Triphenylpropane +1.262 + 272.1561 1.262 67.3 C14278 (295.1464, 2752.56)(296.149, 960.91)(273.1619, 1571.91) FindByMolecularFeature C21 H20 1 1,1-Bis(4-hydroxyphenyl)ethane 1,1-Bis(4-hydroxyphenyl)ethane [ C14 H14 O2, overall=23.89, db=23.89, KEGG ID=C14349, METLIN ID=69984 ] 1,1-Bis(4-hydroxyphenyl)ethane + 214.0974 3.772 23.89 C14349 (237.0883, 1001.64)(215.104, 1771.82) FindByMolecularFeature C14 H14 O2 1 1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.267 1,1-Diphenyl-2-(4-methoxyphenyl)propene [ C22 H20 O, overall=71.18, db=71.18, KEGG ID=C15179, METLIN ID=70669 ] 1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.267 + 322.1352 6.267 71.18 C15179 (323.1425, 4164.27)(324.1411, 1132.94) FindByMolecularFeature C22 H20 O 1 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid [ C14 H19 N3 O4, overall=50.53, db=50.53, CAS ID=36596-24-4, METLIN ID=1674 ] 36596-24-4 1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quinolinecarboxylic acid + 315.1165 2.294 50.53 (316.1238, 2142.9)(317.1365, 841.55) FindByMolecularFeature C14 H19 N3 O4 1 1,2-Epoxybutane 1,2-Epoxybutane [ C4 H8 O, overall=34.72, db=34.72, CAS ID=106-88-7, KEGG ID=C19237, METLIN ID=72960 ] 106-88-7 1,2-Epoxybutane + 72.057 1.112 34.72 C19237 (167.1029, 2118.1)(73.0648, 866.75) FindByMolecularFeature C4 H8 O 1 1,2-Epoxybutane +1.281 1,2-Epoxybutane [ C4 H8 O, overall=14.11, db=14.11, CAS ID=106-88-7, KEGG ID=C19237, METLIN ID=72960 ] 106-88-7 1,2-Epoxybutane +1.281 + 72.0565 1.281 14.11 C19237 (167.1016, 1817.34)(73.0647, 976.33) FindByMolecularFeature C4 H8 O 1 1,3,5-Trimethoxybenzene 1,3,5-Trimethoxybenzene [ C9 H12 O3, overall=57.36, db=57.36, CAS ID=621-23-8, METLIN ID=43830 ] 621-23-8 1,3,5-Trimethoxybenzene + 168.079 1.123 57.36 (169.0863, 3401.02)(170.0885, 1047.63) FindByMolecularFeature C9 H12 O3 1 1,7-Dihydroxytacrine 1,7-Dihydroxytacrine [ C13 H14 N2 O2, overall=52.56, db=52.56, CAS ID=150566-12-4, METLIN ID=2625 ] 150566-12-4 1,7-Dihydroxytacrine + 230.1041 1.454 52.56 (231.1114, 2033.21)(232.1196, 657.79) FindByMolecularFeature C13 H14 N2 O2 1 1,8-Diazacyclotetradecane-2,9-dione +5.534 1,8-Diazacyclotetradecane-2,9-dione [ C12 H22 N2 O2, overall=49.79, db=49.79, KEGG ID=C04277, METLIN ID=66151 ] 1,8-Diazacyclotetradecane-2,9-dione +5.534 + 226.1679 5.534 49.79 C04277 (227.1752, 3463.4)(228.1752, 1106.67) FindByMolecularFeature C12 H22 N2 O2 1 1?,3?,4?-p-menthane-3,8-diol 1?,3?,4?-p-menthane-3,8-diol [ C10 H20 O2, overall=47.62, db=47.62, METLIN ID=53310 ] 1?,3?,4?-p-menthane-3,8-diol + 172.1464 1.163 47.62 (367.2826, 967.69)(173.1536, 3611.52) FindByMolecularFeature C10 H20 O2 1 10-[3]-ladderane-decanoic acid 10-[3]-ladderane-decanoic acid [ C22 H36 O2, overall=71.19, db=71.19, Lipid ID=LMFA01140012, METLIN ID=45894 ] 10-[3]-ladderane-decanoic acid + 354.2535 1.476 71.19 (355.2608, 2790.79)(356.2649, 948.2) FindByMolecularFeature C22 H36 O2 1 LMFA01140012 1001.2779@1.008 1001.2779@1.008 + 1001.2779 1.008 (1002.2852, 6863.15)(1003.285, 3015.75)(1004.2808, 1087.89) FindByMolecularFeature 1 1003.2756@1.011 1003.2756@1.011 + 1003.2756 1.011 (1004.2829, 2382.28)(1005.2751, 1024.45) FindByMolecularFeature 1 1027.0562@1.08 1027.0562@1.08 + 1027.0562 1.08 (1028.0634, 2307.81)(1029.0677, 747.91) FindByMolecularFeature 1 1053.2872@1.176 1053.2872@1.176 + 1053.2872 1.176 (1054.2944, 1283.6)(1055.295, 630.48)(1056.294, 1136.12) FindByMolecularFeature 1 1058.2789@1.035 1058.2789@1.035 + 1058.2789 1.035 (1059.2863, 4109.22)(1060.2875, 2210.13)(1061.2815, 1003.35) FindByMolecularFeature 1 1072.2983@1.006 1072.2983@1.006 + 1072.2983 1.006 (1073.3057, 1721.05)(1074.3066, 1327.45)(1075.3041, 1003.44) FindByMolecularFeature 1 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.1 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=42.47, db=42.47, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.1 + 212.1422 1.1 42.47 (213.1496, 1864.57)(230.1752, 1162.86)(442.3189, 1059.66) FindByMolecularFeature C12 H20 O3 1 LMFA01030787 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.513 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid [ C12 H20 O3, overall=52.56, db=52.56, Lipid ID=LMFA01030787, METLIN ID=45792 ] 10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.513 + 212.1421 1.513 52.56 (213.1496, 2160.41)(214.1451, 600.48)(425.2894, 695.36) FindByMolecularFeature C12 H20 O3 1 LMFA01030787 10-keto stearic acid +1.135 10-keto stearic acid [ C18 H34 O3, overall=41.41, db=41.41, Lipid ID=LMFA01060066, METLIN ID=35760 ] 10-keto stearic acid +1.135 + 298.2502 1.135 41.41 (321.2401, 960.91)(299.2567, 1268.5)(316.2845, 1190.23) FindByMolecularFeature C18 H34 O3 1 LMFA01060066 10-nitro-9E-octadecenoic acid 10-nitro-9E-octadecenoic acid [ C18 H33 N O4, overall=55.46, db=55.46, Lipid ID=LMFA01120003, METLIN ID=74886 ] 10-nitro-9E-octadecenoic acid + 349.2211 5.543 55.46 (350.2283, 7162.74)(351.2345, 722.11) FindByMolecularFeature C18 H33 N O4 1 LMFA01120003 11(S)-HEPE +1.099 11(S)-HEPE [ C20 H30 O3, overall=37.28, db=37.28, METLIN ID=45644 ] 11(S)-HEPE +1.099 + 318.2179 1.099 37.28 (319.2249, 2204.33)(336.2521, 1951.03) FindByMolecularFeature C20 H30 O3 1 113.12@5.499 113.12@5.499 + 113.12 5.499 (114.1273, 4088.35)(115.1297, 956.93) FindByMolecularFeature 1 1132.2731@1.008 1132.2731@1.008 + 1132.2731 1.008 (1133.2804, 2173.46)(1134.2794, 2366.44)(1135.2771, 1285.17) FindByMolecularFeature 1 1133.2693@1.007 1133.2693@1.007 + 1133.2693 1.007 (1134.2766, 1879.98)(1135.2786, 1247.42) FindByMolecularFeature 1 1146.3192@1.007 1146.3192@1.007 + 1146.3192 1.007 (1147.3265, 2218.5)(1148.3231, 1902.1)(1149.3254, 1412.88) FindByMolecularFeature 1 1149.3143@1.007 1149.3143@1.007 + 1149.3143 1.007 (1150.3217, 6017.59)(1151.3204, 2917.75)(1152.3204, 1555.46)(1153.3154, 711.2) FindByMolecularFeature 1 115.0705@6.058 115.0705@6.058 + 115.0705 6.058 (253.1303, 2798.81)(116.0777, 5184.4) FindByMolecularFeature 1 1150.3134@1.006 1150.3134@1.006 + 1150.3134 1.006 (1151.3207, 2546.8)(1152.3193, 1273.34) FindByMolecularFeature 1 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=38.74, db=38.74, Lipid ID=LMST01031103, METLIN ID=84053 ] 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one + 488.3471 1.333 38.74 (511.3358, 1289.16)(489.3553, 1524.76) FindByMolecularFeature C30 H48 O5 1 LMST01031103 11E,13-Tetradecadienyl acetate 11E,13-Tetradecadienyl acetate [ C16 H28 O2, overall=48.96, db=48.96, Lipid ID=LMFA05000332, METLIN ID=46283 ] 11E,13-Tetradecadienyl acetate + 252.2085 1.073 48.96 (253.2157, 3418.44)(254.2165, 1277.68) FindByMolecularFeature C16 H28 O2 1 LMFA05000332 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid [ C18 H32 O5, overall=56.30, db=56.30, METLIN ID=35354 ] 11-hydroperoxy-12,13-epoxy-9-octadecenoic acid + 345.2528 1.177 56.3 (346.2601, 1967.05)(347.2622, 826.45) FindByMolecularFeature C18 H32 O5 1 11-Ketoetiocholanolone +1.17 11-Ketoetiocholanolone [ C19 H28 O3, overall=50.00, db=50.00, Lipid ID=LMST02020087, KEGG ID=C14671, METLIN ID=57821 ] 11-Ketoetiocholanolone +1.17 + 304.2026 1.17 50 C14671 (305.2099, 2060.59)(306.2182, 1015.38) FindByMolecularFeature C19 H28 O3 1 LMST02020087 11-Ketoetiocholanolone +1.264 11-Ketoetiocholanolone [ C19 H28 O3, overall=36.12, db=36.12, Lipid ID=LMST02020087, KEGG ID=C14671, METLIN ID=57821 ] 11-Ketoetiocholanolone +1.264 + 321.2314 1.264 36.12 C14671 (322.2387, 2171.3)(323.2407, 894.39)(324.2387, 4264.24)(325.2398, 1055.82) FindByMolecularFeature C19 H28 O3 1 LMST02020087 11-lauroleic acid +1.42 11-lauroleic acid [ C12 H22 O2, overall=48.22, db=48.22, Lipid ID=LMFA01030043, METLIN ID=34732 ] 11-lauroleic acid +1.42 + 198.1621 1.42 48.22 (199.1693, 2047.54)(200.1692, 698.12) FindByMolecularFeature C12 H22 O2 1 LMFA01030043 12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid 12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid [ C24 H36 O5, overall=54.22, db=54.22, METLIN ID=43005 ] 12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid + 202.1283 1.247 54.22 (203.1363, 906.97)(405.2634, 2050.81)(406.2691, 1195.52) FindByMolecularFeature C24 H36 O5 1 1210.8988@1.105 1210.8988@1.105 + 1210.8988 1.105 (1211.906, 1051.57)(1212.9054, 1641.93)(1213.9052, 1163.34) FindByMolecularFeature 1 1211.8973@1.105 1211.8973@1.105 + 1211.8973 1.105 (1212.9045, 1893.59)(1213.9073, 929.38)(1214.9052, 722.97) FindByMolecularFeature 1 123.0174@7.352 123.0174@7.352 + 123.0174 7.352 (124.0246, 4479.82)(125.0259, 1223.41) FindByMolecularFeature 1 1241.7944@1.001 1241.7944@1.001 + 1241.7944 1.001 (1242.8016, 1360.01)(1243.8062, 1361.86) FindByMolecularFeature 1 1245.7539@5.673 1245.7539@5.673 + 1245.7539 5.673 (1246.7611, 3367.66)(1247.764, 918.2) FindByMolecularFeature 1 1277.3217@1.041 1277.3217@1.041 + 1277.3217 1.041 (1278.329, 1538.49)(1279.3334, 1084.16)(1280.3302, 1193.79) FindByMolecularFeature 1 1277.3423@1.288 1277.3423@1.288 + 1277.3423 1.288 (1278.3496, 1239.27)(1279.3506, 931.2)(1280.3514, 643.04) FindByMolecularFeature 1 1295.353@1.013 1295.353@1.013 + 1295.353 1.013 (1296.3604, 3266.68)(1297.3589, 2369.72)(1298.3589, 1564.59) FindByMolecularFeature 1 1297.3525@1.012 1297.3525@1.012 + 1297.3525 1.012 (1298.3597, 1610.61)(1299.3569, 1057.96) FindByMolecularFeature 1 12-methyl-10-oxo-tridecanoic acid 12-methyl-10-oxo-tridecanoic acid [ C14 H26 O3, overall=64.24, db=64.24, METLIN ID=35786 ] 12-methyl-10-oxo-tridecanoic acid + 264.1703 7.54 64.24 (265.1776, 2734.42)(266.1758, 622.47) FindByMolecularFeature C14 H26 O3 1 12R-HETrE 12R-HETrE [ C20 H34 O3, overall=47.62, db=47.62, Lipid ID=LMFA03050012, METLIN ID=36270 ] 12R-HETrE + 322.2511 1.115 47.62 (345.2416, 787.16)(323.2581, 1638.98) FindByMolecularFeature C20 H34 O3 1 LMFA03050012 12S-acetoxy-punaglandin 5 +1.088 12S-acetoxy-punaglandin 5 [ C27 H37 Cl O9, overall=51.47, db=51.47, Lipid ID=LMFA03120042, METLIN ID=36425 ] 12S-acetoxy-punaglandin 5 +1.088 + 562.1927 1.088 51.47 (563.2, 3203.27)(564.2025, 1185.64) FindByMolecularFeature C27 H37 Cl O9 1 LMFA03120042 12S-acetoxy-punaglandin 5 +1.128 12S-acetoxy-punaglandin 5 [ C27 H37 Cl O9, overall=44.75, db=44.75, Lipid ID=LMFA03120042, METLIN ID=36425 ] 12S-acetoxy-punaglandin 5 +1.128 + 562.1926 1.128 44.75 (563.1999, 2149.23)(564.2012, 1265.01) FindByMolecularFeature C27 H37 Cl O9 1 LMFA03120042 131.0945@4.845 131.0945@4.845 + 131.0945 4.845 (132.1017, 2932.91)(133.1048, 769.65)(134.0962, 1964.83) FindByMolecularFeature 1 134.1134@4.946 134.1134@4.946 + 134.1134 4.946 (135.1206, 5993.79)(136.1215, 1138.88) FindByMolecularFeature 1 134.1136@5.718 134.1136@5.718 + 134.1136 5.718 (135.1209, 40439.51)(136.123, 4359.43) FindByMolecularFeature 1 1347.7356@5.705 1347.7356@5.705 + 1347.7356 5.705 (1348.7429, 1557.63)(1349.7495, 609.43) FindByMolecularFeature 1 1351.3395@1.067 1351.3395@1.067 + 1351.3395 1.067 (1352.3468, 870.68)(1353.3522, 1113.98)(1354.3486, 1127.56) FindByMolecularFeature 1 1353.3618@1.332 1353.3618@1.332 + 1353.3618 1.332 (1354.3691, 1961.49)(1355.366, 1265.34) FindByMolecularFeature 1 1370.3707@1.022 1370.3707@1.022 + 1370.3707 1.022 (1371.378, 1742.75)(1372.3756, 1385.97)(1373.3743, 971.45) FindByMolecularFeature 1 1395.7415@5.699 1395.7415@5.699 + 1395.7415 5.699 (1396.7487, 1756.81)(1397.7499, 1442.27) FindByMolecularFeature 1 13-Deoxytedanolide +1.468 13-Deoxytedanolide [ C32 H50 O10, overall=74.38, db=74.38, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide +1.468 + 594.3408 1.468 74.38 C16861 (595.3481, 116367.66)(596.3516, 34369.23) FindByMolecularFeature C32 H50 O10 1 13-Deoxytedanolide +1.72 13-Deoxytedanolide [ C32 H50 O10, overall=71.83, db=71.83, CAS ID=134455-11-1, KEGG ID=C16861, METLIN ID=71393 ] 134455-11-1 13-Deoxytedanolide +1.72 + 611.3671 1.72 71.83 C16861 (612.3743, 6371.16)(613.3777, 2519.58) FindByMolecularFeature C32 H50 O10 1 1400W 1400W [ C10 H15 N3, overall=72.32, db=72.32, CAS ID=214358-33-5, METLIN ID=62976 ] 214358-33-5 1400W + 194.1524 8.684 72.32 (195.1596, 2693.14)(196.1631, 533.77) FindByMolecularFeature C10 H15 N3 1 142.9516@6.887 142.9516@6.887 + 142.9516 6.887 (143.9589, 5625.89)(160.9854, 1205.14) FindByMolecularFeature 1 143.1125@5.098 143.1125@5.098 + 143.1125 5.098 (144.1198, 3847.48)(145.1276, 674.25) FindByMolecularFeature 1 1442.3931@1.036 1442.3931@1.036 + 1442.3931 1.036 (1443.4004, 1229.09)(1444.3962, 1293.75)(1445.4, 1096.05) FindByMolecularFeature 1 149.1234@7.708 149.1234@7.708 + 149.1234 7.708 (150.1307, 28273.52)(151.1417, 1131.89) FindByMolecularFeature 1 14R-hydroxy-11Z-eicosenoic acid 14R-hydroxy-11Z-eicosenoic acid [ C20 H38 O3, overall=46.18, db=46.18, METLIN ID=35612 ] 14R-hydroxy-11Z-eicosenoic acid + 163.1414 1.151 46.18 (164.1497, 1207.49)(327.2887, 1322.57) FindByMolecularFeature C20 H38 O3 1 1516.41@1.063 1516.41@1.063 + 1516.41 1.063 (1517.4174, 1017.91)(1518.4149, 1015.11)(1519.419, 1031.2) FindByMolecularFeature 1 152.1231@1.426 152.1231@1.426 + 152.1231 1.426 (153.1292, 1084.56)(305.2544, 3136.12) FindByMolecularFeature 1 155.1383@5.681 155.1383@5.681 + 155.1383 5.681 (178.126, 1494.33)(156.1466, 1884.92) FindByMolecularFeature 1 15-epi-15-A2c-IsoP 15-epi-15-A2c-IsoP [ C20 H30 O4, overall=70.99, db=70.99, Lipid ID=LMFA03110139, METLIN ID=75181 ] 15-epi-15-A2c-IsoP + 334.2153 5.223 70.99 (335.2225, 7319.49)(336.2262, 973.97) FindByMolecularFeature C20 H30 O4 1 LMFA03110139 15-HETE-G 15-HETE-G [ C23 H38 O5, overall=47.65, db=47.65, Lipid ID=LMGL01010030, METLIN ID=75561 ] 15-HETE-G + 394.2704 1.13 47.65 (395.2777, 3610.72)(396.2787, 1505.82)(412.3031, 687.4) FindByMolecularFeature C23 H38 O5 1 LMGL01010030 15-oxo-18Z-tetracosenoic acid 15-oxo-18Z-tetracosenoic acid [ C24 H44 O3, overall=78.37, db=78.37, Lipid ID=LMFA01060148, METLIN ID=74786 ] 15-oxo-18Z-tetracosenoic acid + 380.329 1.058 78.37 (381.3359, 3921.64)(382.3354, 1701.01)(398.3631, 5446.2)(399.3649, 1625.97)(400.3714, 826.13) FindByMolecularFeature C24 H44 O3 1 LMFA01060148 15-Oxo-5?-cholan-24-oic Acid +1.051 15-Oxo-5?-cholan-24-oic Acid [ C24 H38 O3, overall=81.31, db=81.31, METLIN ID=42923 ] 15-Oxo-5?-cholan-24-oic Acid +1.051 + 374.2818 1.051 81.31 (375.2887, 1504.02)(392.3156, 28306.28)(393.3183, 6527.58) FindByMolecularFeature C24 H38 O3 1 15R-PGE2 methyl ester, 15-acetate 15R-PGE2 methyl ester, 15-acetate [ C23 H36 O6, overall=47.55, db=47.55, Lipid ID=LMFA03010201, METLIN ID=45956 ] 15R-PGE2 methyl ester, 15-acetate + 408.2526 1.357 47.55 (409.2583, 1537.89)(426.2891, 1328.68) FindByMolecularFeature C23 H36 O6 1 LMFA03010201 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=61.66, db=61.66, CAS ID=62873-55-6, METLIN ID=45607 ] 62873-55-6 16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester + 654.328 1.096 61.66 (655.3353, 3831.49)(656.3363, 948.58) FindByMolecularFeature C37 H48 N2 O7 1 161.1611@9.131 161.1611@9.131 + 161.1611 9.131 (162.1684, 4562.53)(163.1721, 553.58) FindByMolecularFeature 1 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione [ C21 H27 F O4, overall=73.92, db=73.92, CAS ID=336-77-6, KEGG ID=C15309, METLIN ID=70782 ] 336-77-6 17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione + 362.1877 1.568 73.92 C15309 (385.1778, 710.31)(363.195, 3023.49)(364.1985, 818.92) FindByMolecularFeature C21 H27 F O4 1 178.1038@6.612 178.1038@6.612 + 178.1038 6.612 (179.1111, 4365.88)(180.1098, 1463.98) FindByMolecularFeature 1 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one +1.125 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one [ C18 H28 O3, overall=46.25, db=46.25, KEGG ID=C14911, METLIN ID=70413 ] 17beta-Hydroxy-2-oxa-5alpha-androstan-3-one +1.125 + 292.2049 1.125 46.25 C14911 (315.1964, 2072.48)(293.2105, 2987.79) FindByMolecularFeature C18 H28 O3 1 17beta-Methylestra-1,3,5(10)-trien-3-ol +7.948 17beta-Methylestra-1,3,5(10)-trien-3-ol [ C19 H26 O, overall=55.75, db=55.75, KEGG ID=C15020, METLIN ID=70515 ] 17beta-Methylestra-1,3,5(10)-trien-3-ol +7.948 + 292.1795 7.948 55.75 C15020 (293.1868, 2084.35)(294.1959, 712.27) FindByMolecularFeature C19 H26 O 1 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol [ C22 H32 N2 O, overall=60.83, db=60.83, KEGG ID=C15197, METLIN ID=70685 ] 17beta-Pyrazol-3-ylandrost-5-en-3beta-ol + 357.2749 1.053 60.83 C15197 (358.2822, 4355.4)(359.2858, 905.8) FindByMolecularFeature C22 H32 N2 O 1 17-hydroxyandrostane-3-glucuronide 17-hydroxyandrostane-3-glucuronide [ C25 H40 O9, overall=66.20, db=66.20, Lipid ID=LMST05010036, METLIN ID=57954 ] 17-hydroxyandrostane-3-glucuronide + 506.2489 1.701 66.2 (507.2561, 2688.84)(508.2573, 963.11) FindByMolecularFeature C25 H40 O9 1 LMST05010036 17-oxo-20Z-hexacosenoic acid 17-oxo-20Z-hexacosenoic acid [ C26 H48 O3, overall=75.20, db=75.20, Lipid ID=LMFA01060149, METLIN ID=74787 ] 17-oxo-20Z-hexacosenoic acid + 408.3601 1.051 75.2 (409.3669, 2355.88)(410.3621, 1400.62)(426.3942, 4772.66)(427.3967, 1677.77) FindByMolecularFeature C26 H48 O3 1 LMFA01060149 181.1029@2.787 181.1029@2.787 + 181.1029 2.787 (182.1102, 2671.84)(183.108, 995.46) FindByMolecularFeature 1 185.9734@7.173 185.9734@7.173 + 185.9734 7.173 (186.9807, 2730.87)(187.9831, 1092.75) FindByMolecularFeature 1 185.9737@7.53 185.9737@7.53 + 185.9737 7.53 (186.981, 629.42)(187.9823, 630.95)(188.978, 537.67) FindByMolecularFeature 1 187.0798@3.261 187.0798@3.261 + 187.0798 3.261 (188.0871, 2189.83)(189.0939, 832.5) FindByMolecularFeature 1 19(R)-hydroxy-PGB2 19(R)-hydroxy-PGB2 [ C20 H30 O5, overall=59.71, db=59.71, Lipid ID=LMFA03010167, METLIN ID=36214 ] 19(R)-hydroxy-PGB2 + 350.2091 1.584 59.71 (351.2164, 1771.76)(352.2197, 873.73) FindByMolecularFeature C20 H30 O5 1 LMFA03010167 19-oxo-22Z-octacosenoic acid 19-oxo-22Z-octacosenoic acid [ C28 H52 O3, overall=68.44, db=68.44, Lipid ID=LMFA01060150, METLIN ID=74788 ] 19-oxo-22Z-octacosenoic acid + 436.3905 1.049 68.44 (437.3968, 1755.38)(438.3963, 1034.26)(439.408, 1143.2)(454.4247, 3474.77)(455.4274, 1407.31) FindByMolecularFeature C28 H52 O3 1 LMFA01060150 1-Aminocyclohexanecarboxylic acid +6.065 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=62.03, db=62.03, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +6.065 + 143.0949 6.065 62.03 (144.1022, 7599.3)(145.1059, 1653.73) FindByMolecularFeature C7 H13 N O2 1 HMDB02279 1-Aminocyclohexanecarboxylic acid +7.973 1-Aminocyclohexanecarboxylic acid [ C7 H13 N O2, overall=67.08, db=67.08, CAS ID=2756-85-6, METLIN ID=6589, HMP ID=HMDB02279 ] 2756-85-6 1-Aminocyclohexanecarboxylic acid +7.973 + 143.0948 7.973 67.08 (144.1021, 7058.15)(145.1052, 1347.99) FindByMolecularFeature C7 H13 N O2 1 HMDB02279 1-Benzyl-1,2,3,4-tetrahydroisoquinoline 1-Benzyl-1,2,3,4-tetrahydroisoquinoline [ C16 H17 N, overall=32.89, db=32.89, CAS ID=19716-56-4, KEGG ID=C05201, METLIN ID=58208, HMP ID=HMDB04087 ] 19716-56-4 1-Benzyl-1,2,3,4-tetrahydroisoquinoline + 223.1332 1.341 32.89 C05201 (224.1414, 1268.37)(447.2722, 1138.31) FindByMolecularFeature C16 H17 N 1 HMDB04087 1-Hexen-1-ol 1-Hexen-1-ol [ C6 H12 O, overall=43.55, db=43.55, Lipid ID=LMFA05000116, METLIN ID=46069 ] 1-Hexen-1-ol + 122.0733 1.265 43.55 (123.0805, 4574.67)(124.0772, 1261.85) FindByMolecularFeature C6 H12 O 1 LMFA05000116 1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide 1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide [ C18 H22 N2 O10 S, overall=49.42, db=49.42, CAS ID=151751-50-7, METLIN ID=2614 ] 151751-50-7 1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- glucuronide + 458.102 2.941 49.42 (459.1093, 1776.07)(460.111, 960.07) FindByMolecularFeature C18 H22 N2 O10 S 1 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +6.515 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide [ C12 H15 N O, overall=35.16, db=35.16, KEGG ID=C04731, METLIN ID=66251 ] 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +6.515 + 189.1138 6.515 35.16 C04731 (212.1029, 3981.94)(190.1212, 1657.33) FindByMolecularFeature C12 H15 N O 1 1-Methylhypoxanthine +2.587 1-Methylhypoxanthine [ C6 H6 N4 O, overall=42.67, db=42.67, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine +2.587 + 150.0543 2.587 42.67 (151.0616, 3800.21)(152.0716, 809.51) FindByMolecularFeature C6 H6 N4 O 1 1-Methylhypoxanthine +2.74 1-Methylhypoxanthine [ C6 H6 N4 O, overall=25.41, db=25.41, CAS ID=1125-39-9, METLIN ID=3779 ] 1125-39-9 1-Methylhypoxanthine +2.74 + 150.0551 2.74 25.41 (151.0624, 4852.72)(152.0704, 1656.19) FindByMolecularFeature C6 H6 N4 O 1 1-Naphthylamine +1.528 1-Naphthylamine [ C10 H9 N, overall=41.66, db=41.66, CAS ID=134-32-7, KEGG ID=C14790, METLIN ID=70324 ] 134-32-7 1-Naphthylamine +1.528 + 143.0737 1.528 41.66 C14790 (144.0818, 2616.73)(161.1057, 952.19) FindByMolecularFeature C10 H9 N 1 1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.287 1-NBD-decanoyl-2-decanoyl-sn-Glycerol [ C29 H46 N4 O8, overall=66.88, db=66.88, METLIN ID=62997 ] 1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.287 + 600.3153 3.287 66.88 (601.3226, 8642.26)(602.3269, 3137.43) FindByMolecularFeature C29 H46 N4 O8 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=62.21, db=62.21, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene + 207.0536 2.419 62.21 C14801 (208.0608, 5020.05)(209.0672, 966.45) FindByMolecularFeature C10 H9 N O4 1 1-Nitro-5,6-dihydroxy-dihydronaphthalene +2.098 1-Nitro-5,6-dihydroxy-dihydronaphthalene [ C10 H9 N O4, overall=80.89, db=80.89, KEGG ID=C14801, METLIN ID=70333 ] 1-Nitro-5,6-dihydroxy-dihydronaphthalene +2.098 + 207.0536 2.098 80.89 C14801 (208.0609, 4201.67)(209.0652, 599.42) FindByMolecularFeature C10 H9 N O4 1 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=65.42, db=65.42, KEGG ID=C19784, METLIN ID=73358 ] 1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol + 405.1244 6.055 65.42 C19784 (406.1317, 4273.8)(407.1377, 1071.5) FindByMolecularFeature C14 H25 N O11 1 1-O-alpha-D-glucopyranosyl-1,2-eicosandiol 1-O-alpha-D-glucopyranosyl-1,2-eicosandiol [ C26 H52 O7, overall=57.27, db=57.27, Lipid ID=LMFA13010005, METLIN ID=46579 ] 1-O-alpha-D-glucopyranosyl-1,2-eicosandiol + 249.1769 1.413 57.27 (250.1833, 810.93)(499.3617, 1049.34)(500.3637, 786.19) FindByMolecularFeature C26 H52 O7 1 LMFA13010005 1-Phenylbiguanide +6.426 1-Phenylbiguanide [ C8 H11 N5, overall=13.08, db=13.08, CAS ID=102-02-3, METLIN ID=44226 ] 102-02-3 1-Phenylbiguanide +6.426 + 177.103 6.426 13.08 (200.0926, 4376.78)(201.1028, 1328.07)(178.1093, 1290.2) FindByMolecularFeature C8 H11 N5 1 1-Pyrroline +5.592 1-Pyrroline [ C4 H7 N, overall=24.93, db=24.93, CAS ID=5724-81-2, KEGG ID=C15668, METLIN ID=71009 ] 5724-81-2 1-Pyrroline +5.592 + 69.0576 5.592 24.93 C15668 (70.0649, 3796.81)(71.0612, 1457.19) FindByMolecularFeature C4 H7 N 1 2-(1-Aziridinyl)ethanol +5.599 2-(1-Aziridinyl)ethanol [ C4 H9 N O, overall=82.25, db=82.25, CAS ID=1072-52-2, KEGG ID=C19332, METLIN ID=73039 ] 1072-52-2 2-(1-Aziridinyl)ethanol +5.599 + 87.0685 5.599 82.25 C19332 (88.0757, 90096.52)(89.0789, 7974.67) FindByMolecularFeature C4 H9 N O 1 2-(beta-D-Glucosyl)-sn-glycerol +3.324 2-(beta-D-Glucosyl)-sn-glycerol [ C9 H18 O8, overall=47.62, db=47.62, KEGG ID=C11546, METLIN ID=69092 ] 2-(beta-D-Glucosyl)-sn-glycerol +3.324 + 254.1002 3.324 47.62 C11546 (277.0894, 3484.04)(255.1078, 941.04) FindByMolecularFeature C9 H18 O8 1 2-(diethylamino)-4'-hydroxy-Propiophenone 2-(diethylamino)-4'-hydroxy-Propiophenone [ C13 H19 N O2, overall=71.07, db=71.07, CAS ID=18259-39-7, METLIN ID=2020 ] 18259-39-7 2-(diethylamino)-4'-hydroxy-Propiophenone + 243.1221 6.281 71.07 (244.1294, 3198.73)(245.1351, 619.74) FindByMolecularFeature C13 H19 N O2 1 2,3,5-Trimethacarb +6.914 2,3,5-Trimethacarb [ C11 H15 N O2, overall=84.13, db=84.13, CAS ID=2655-15-4, KEGG ID=C18957, METLIN ID=72717 ] 2655-15-4 2,3,5-Trimethacarb +6.914 + 193.1106 6.914 84.13 C18957 (194.1179, 89735.14)(195.1212, 13949.79) FindByMolecularFeature C11 H15 N O2 1 2,3-Dihydroxynaphthalene +1.494 2,3-Dihydroxynaphthalene [ C10 H8 O2, overall=44.07, db=44.07, CAS ID=92-44-4, KEGG ID=C16213, METLIN ID=71154 ] 92-44-4 2,3-Dihydroxynaphthalene +1.494 + 177.0794 1.494 44.07 C16213 (178.0867, 3200.04)(179.093, 1048.11) FindByMolecularFeature C10 H8 O2 1 2,3-Diketo-13,14-dihydro-PGF1a 2,3-Diketo-13,14-dihydro-PGF1a [ C20 H30 O6, overall=72.63, db=72.63, CAS ID=, METLIN ID=2559 ] 2,3-Diketo-13,14-dihydro-PGF1a + 366.204 1.413 72.63 (367.2113, 2871.63)(368.2122, 767.94) FindByMolecularFeature C20 H30 O6 1 2,3-dinor Thromboxane B1 +1.07 2,3-dinor Thromboxane B1 [ C18 H32 O6, overall=84.19, db=84.19, METLIN ID=44923 ] 2,3-dinor Thromboxane B1 +1.07 + 344.2204 1.07 84.19 (345.2283, 2146.78)(362.2541, 9386.45)(363.2574, 2590.91)(364.2547, 725.03) FindByMolecularFeature C18 H32 O6 1 2,4,7-tridecatrienal +1.107 2,4,7-tridecatrienal [ C13 H20 O, overall=16.75, db=16.75, Lipid ID=LMFA06000076, METLIN ID=75353 ] 2,4,7-tridecatrienal +1.107 + 192.1523 1.107 16.75 (193.1583, 884.26)(402.3398, 1509.13) FindByMolecularFeature C13 H20 O 1 LMFA06000076 2,4,7-tridecatrienal +1.464 2,4,7-tridecatrienal [ C13 H20 O, overall=43.59, db=43.59, Lipid ID=LMFA06000076, METLIN ID=75353 ] 2,4,7-tridecatrienal +1.464 + 209.1777 1.464 43.59 (210.185, 4120.39)(211.1815, 1151.95) FindByMolecularFeature C13 H20 O 1 LMFA06000076 2,4-heptadienal 2,4-heptadienal [ C7 H10 O, overall=47.54, db=47.54, Lipid ID=LMFA06000024, METLIN ID=75306 ] 2,4-heptadienal + 110.073 1.128 47.54 (111.0797, 1622.69)(128.1071, 2030.01)(221.1532, 1212.8) FindByMolecularFeature C7 H10 O 1 LMFA06000024 2,4-octadienal 2,4-octadienal [ C8 H12 O, overall=44.59, db=44.59, Lipid ID=LMFA06000034, METLIN ID=36554 ] 2,4-octadienal + 124.0884 1.185 44.59 (125.0954, 1547.03)(249.1846, 1122.73) FindByMolecularFeature C8 H12 O 1 LMFA06000034 2,5-undecadienal 2,5-undecadienal [ C11 H18 O, overall=52.56, db=52.56, METLIN ID=36588 ] 2,5-undecadienal + 188.1176 7.075 52.56 (189.1249, 2043.07)(190.1302, 1096.27) FindByMolecularFeature C11 H18 O 1 2,5-undecadienal +6.441 2,5-undecadienal [ C11 H18 O, overall=50.74, db=50.74, METLIN ID=36588 ] 2,5-undecadienal +6.441 + 188.1168 6.441 50.74 (189.124, 2326.21)(190.134, 684.91) FindByMolecularFeature C11 H18 O 1 2,6-Diamino-4-nitrotoluene +4.256 2,6-Diamino-4-nitrotoluene [ C7 H9 N3 O2, overall=67.64, db=67.64, CAS ID=59229-75-3, KEGG ID=C16397, METLIN ID=71185 ] 59229-75-3 2,6-Diamino-4-nitrotoluene +4.256 + 184.0962 4.256 67.64 C16397 (185.1034, 4683.12)(186.1069, 878.99) FindByMolecularFeature C7 H9 N3 O2 1 2,6-Dimethoxyphenol 2,6-Dimethoxyphenol [ C8 H10 O3, overall=54.69, db=54.69, CAS ID=91-10-1, KEGG ID=C10787, METLIN ID=68578 ] 91-10-1 2,6-Dimethoxyphenol + 154.0638 2.294 54.69 C10787 (155.0711, 3065.36)(156.075, 905.04) FindByMolecularFeature C8 H10 O3 1 208.1105@1.113 208.1105@1.113 + 208.1105 1.113 (209.1177, 2155.08)(210.125, 1107.13)(211.1108, 6781.13) FindByMolecularFeature 1 20-HETE-d6 20-HETE-d6 [ C20 H26 D6 O3, overall=34.35, db=34.35, Lipid ID=LMFA03060082, METLIN ID=36334 ] 20-HETE-d6 + 326.2721 1.115 34.35 (327.2807, 872.75)(653.5507, 2334.06) FindByMolecularFeature C20 H26 D6 O3 1 LMFA03060082 215.0997@2.766 215.0997@2.766 + 215.0997 2.766 (216.107, 4629.06)(217.1072, 1073.4)(218.1035, 1532.56) FindByMolecularFeature 1 231.1485@6.602 231.1485@6.602 + 231.1485 6.602 (232.1557, 2421.99)(233.166, 888.91) FindByMolecularFeature 1 235.1428@6.762 235.1428@6.762 + 235.1428 6.762 (236.1501, 2249.5)(237.1636, 908.41) FindByMolecularFeature 1 238.1474@1.508 238.1474@1.508 + 238.1474 1.508 (239.1547, 2424.25)(240.1562, 973.44)(241.1432, 1210.2) FindByMolecularFeature 1 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=75.75, db=75.75, Lipid ID=LMST03020145, METLIN ID=42084 ] 24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol + 474.2915 6.403 75.75 (475.2987, 7511.18)(476.3036, 1724.25) FindByMolecularFeature C27 H42 F2 O3 1 LMST03020145 244.2129@1.273 244.2129@1.273 + 244.2129 1.273 (245.2202, 2708.01)(246.2171, 1043.5) FindByMolecularFeature 1 247.1517@1.14 247.1517@1.14 + 247.1517 1.14 (248.159, 1997.18)(249.1543, 965.12) FindByMolecularFeature 1 26-Hydroxybrassinolide +1.102 26-Hydroxybrassinolide [ C28 H48 O7, overall=72.11, db=72.11, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide +1.102 + 513.3668 1.102 72.11 C19874 (514.3741, 2740.55)(515.3784, 1022.27) FindByMolecularFeature C28 H48 O7 1 26-Hydroxybrassinolide +1.263 26-Hydroxybrassinolide [ C28 H48 O7, overall=59.39, db=59.39, KEGG ID=C19874, METLIN ID=73406 ] 26-Hydroxybrassinolide +1.263 + 518.3217 1.263 59.39 C19874 (519.329, 1589.71)(520.3323, 1130.37) FindByMolecularFeature C28 H48 O7 1 271.2262@6.196 271.2262@6.196 + 271.2262 6.196 (272.2335, 1892.68)(273.2344, 700.52) FindByMolecularFeature 1 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +1.2 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, overall=43.46, db=43.46, Lipid ID=LMST01010213, METLIN ID=57654 ] 27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +1.2 + 230.1577 1.2 43.46 (231.1653, 1015.78)(461.3224, 1214.79) FindByMolecularFeature C26 H46 O5 1 LMST01010213 27-Norcholestanehexol +1.256 27-Norcholestanehexol [ C26 H46 O6, overall=38.15, db=38.15, Lipid ID=LMST04020029, METLIN ID=57911 ] 27-Norcholestanehexol +1.256 + 454.3309 1.256 38.15 (477.3208, 2389.48)(455.3364, 1394.07)(456.3304, 1187.24)(457.3456, 938.86) FindByMolecularFeature C26 H46 O6 1 LMST04020029 283.324@4.275 283.324@4.275 + 283.324 4.275 (284.3313, 2067.88)(285.3352, 978.17) FindByMolecularFeature 1 289.1706@1.564 289.1706@1.564 + 289.1706 1.564 (290.1779, 2858.5)(291.1892, 1213.45) FindByMolecularFeature 1 289.1889@1.64 289.1889@1.64 + 289.1889 1.64 (290.1961, 2457.41)(291.1987, 1073.98) FindByMolecularFeature 1 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol [ C35 H54 O9, overall=49.51, db=49.51, Lipid ID=LMST01010312, METLIN ID=83913 ] 2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol + 635.4077 4.396 49.51 (636.4149, 1883.75)(637.419, 705.37) FindByMolecularFeature C35 H54 O9 1 LMST01010312 2alpha-Methylpregn-4-ene-3,20-dione 2alpha-Methylpregn-4-ene-3,20-dione [ C22 H32 O2, overall=46.03, db=46.03, CAS ID=2636-91-1, KEGG ID=C15116, METLIN ID=70608 ] 2636-91-1 2alpha-Methylpregn-4-ene-3,20-dione + 164.1196 1.111 46.03 C15116 (165.1264, 601.7)(329.2468, 1285.31) FindByMolecularFeature C22 H32 O2 1 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=55.98, db=55.98, CAS ID=, KEGG ID=C16850, METLIN ID=63567 ] 2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid + 191.0801 6.06 55.98 C16850 (214.0706, 968.53)(192.0872, 4031.98)(193.0926, 786.43)(194.0836, 774.6) FindByMolecularFeature C7 H13 N O5 1 2-Amino-3-methyl-1-butanol +5.621 2-Amino-3-methyl-1-butanol [ C5 H13 N O, overall=74.69, db=74.69, CAS ID=473-75-6, METLIN ID=44703 ] 473-75-6 2-Amino-3-methyl-1-butanol +5.621 + 103.0993 5.621 74.69 (104.1066, 6876.01)(105.1103, 849.83) FindByMolecularFeature C5 H13 N O 1 2-amino-4-cyano-butanoic acid 2-amino-4-cyano-butanoic acid [ C5 H8 N2 O2, overall=39.38, db=39.38, KEGG ID=C05717, METLIN ID=35948 ] 2-amino-4-cyano-butanoic acid + 128.0591 2.709 39.38 C05717 (129.0664, 5254.72)(130.0613, 1714.52) FindByMolecularFeature C5 H8 N2 O2 1 2-amino-4'-hydroxy-Propiophenone 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=57.99, db=57.99, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone + 182.1061 6.659 57.99 (183.1134, 3746.02)(184.1148, 989.34) FindByMolecularFeature C9 H11 N O2 1 2-amino-4'-hydroxy-Propiophenone +2.133 2-amino-4'-hydroxy-Propiophenone [ C9 H11 N O2, overall=64.56, db=64.56, CAS ID=18259-42-2, METLIN ID=2018 ] 18259-42-2 2-amino-4'-hydroxy-Propiophenone +2.133 + 182.106 2.133 64.56 (183.1132, 6180.55)(184.116, 1451.07) FindByMolecularFeature C9 H11 N O2 1 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +7.869 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate [ C9 H16 N5 O15 P3, overall=24.89, db=24.89, METLIN ID=5984, HMP ID=HMDB01073 ] 2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydroxypteridine triphosphate +7.869 + 526.9889 7.869 24.89 (527.9962, 2203.77)(529.0028, 962.74) FindByMolecularFeature C9 H16 N5 O15 P3 1 HMDB01073 2-amino-tetradecanoic acid 2-amino-tetradecanoic acid [ C14 H29 N O2, overall=42.89, db=42.89, Lipid ID=LMFA01100007, METLIN ID=74860 ] 2-amino-tetradecanoic acid + 243.219 1.094 42.89 (244.2263, 2280.76)(245.2264, 817.43) FindByMolecularFeature C14 H29 N O2 1 LMFA01100007 2-amino-tetradecanoic acid +4.135 2-amino-tetradecanoic acid [ C14 H29 N O2, overall=46.10, db=46.10, Lipid ID=LMFA01100007, METLIN ID=74860 ] 2-amino-tetradecanoic acid +4.135 + 243.2209 4.135 46.1 (266.212, 1449.89)(244.2265, 1762.8) FindByMolecularFeature C14 H29 N O2 1 LMFA01100007 2-Benzimidazolylguanidine +7.707 2-Benzimidazolylguanidine [ C8 H9 N5, overall=34.02, db=34.02, CAS ID=5418-95-1, KEGG ID=C10898, METLIN ID=68668 ] 5418-95-1 2-Benzimidazolylguanidine +7.707 + 175.0878 7.707 34.02 C10898 (198.0792, 771.93)(176.0948, 6611.69) FindByMolecularFeature C8 H9 N5 1 2-Chloro-1,4-naphthoquinone 2-Chloro-1,4-naphthoquinone [ C10 H5 Cl O2, overall=57.08, db=57.08, CAS ID=1010-60-2, KEGG ID=C03753, METLIN ID=66036 ] 1010-60-2 2-Chloro-1,4-naphthoquinone + 213.9801 13.421 57.08 C03753 (214.9873, 3973.22)(215.9915, 1515.61) FindByMolecularFeature C10 H5 Cl O2 1 2-Dehydro-3-deoxy-L-rhamnonate 2-Dehydro-3-deoxy-L-rhamnonate [ C6 H10 O5, overall=40.20, db=40.20, CAS ID=, KEGG ID=C03979, METLIN ID=63164 ] 2-Dehydro-3-deoxy-L-rhamnonate + 162.0549 6.165 40.2 C03979 (163.0622, 3065.27)(164.0658, 814.81) FindByMolecularFeature C6 H10 O5 1 2-Deoxy-2-dimethylamino-alpha-D-Glucose 2-Deoxy-2-dimethylamino-alpha-D-Glucose [ C8 H17 N O5, overall=50.67, db=50.67, KEGG ID=C12067, METLIN ID=69286 ] 2-Deoxy-2-dimethylamino-alpha-D-Glucose + 207.1112 6.314 50.67 C12067 (208.1185, 3066.0)(209.1242, 752.54) FindByMolecularFeature C8 H17 N O5 1 2-Ethyl-2-methyl-3-hydroxysuccinimide +2.755 2-Ethyl-2-methyl-3-hydroxysuccinimide [ C7 H11 N O3, overall=52.88, db=52.88, CAS ID=51822-59-4, METLIN ID=2596 ] 51822-59-4 2-Ethyl-2-methyl-3-hydroxysuccinimide +2.755 + 157.0744 2.755 52.88 (158.0817, 2882.1)(159.0819, 721.46) FindByMolecularFeature C7 H11 N O3 1 2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- 2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- [ C19 H19 Cl N2 O, overall=58.89, db=58.89, CAS ID=133330-64-0, METLIN ID=1026 ] 133330-64-0 2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,11-tetrahydro-11-(4-piperidinylidene)- + 326.1182 5.571 58.89 (327.1254, 2563.28)(328.1289, 793.96) FindByMolecularFeature C19 H19 Cl N2 O 1 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.398 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone [ C20 H20 O8, overall=73.64, db=73.64, Lipid ID=LMPK12111611, METLIN ID=50029 ] 2'-Hydroxy-3,7,8,4',5'-pentamethoxyflavone +2.398 + 388.1156 2.398 73.64 (389.1224, 840.43)(406.1495, 2324.94)(407.152, 686.66) FindByMolecularFeature C20 H20 O8 1 LMPK12111611 2-hydroxy-4- (methylthio) butyric acid +3.388 2-hydroxy-4- (methylthio) butyric acid [ C5 H10 O3 S, overall=77.14, db=77.14, CAS ID=4857-44-7, METLIN ID=44706 ] 4857-44-7 2-hydroxy-4- (methylthio) butyric acid +3.388 + 150.0355 3.388 77.14 (151.0428, 12355.83)(152.0451, 853.76) FindByMolecularFeature C5 H10 O3 S 1 2-Imino-4-methylpiperidine +4.792 2-Imino-4-methylpiperidine [ C6 H12 N2, overall=47.41, db=47.41, CAS ID=165383-72-2, METLIN ID=64866 ] 165383-72-2 2-Imino-4-methylpiperidine +4.792 + 112.1005 4.792 47.41 (135.0904, 1106.55)(113.1075, 2977.02) FindByMolecularFeature C6 H12 N2 1 2-methyl-3-Pyrimidin-2-yl-Propionic Acid 2-methyl-3-Pyrimidin-2-yl-Propionic Acid [ C8 H10 N2 O2, overall=55.11, db=55.11, METLIN ID=45030 ] 2-methyl-3-Pyrimidin-2-yl-Propionic Acid + 166.0746 6.64 55.11 (167.0821, 4919.92)(168.0801, 1097.21)(184.1062, 980.01) FindByMolecularFeature C8 H10 N2 O2 1 2-methylbutanal oxime 2-methylbutanal oxime [ C5 H11 N O, overall=47.44, db=47.44, KEGG ID=C19491, METLIN ID=73185 ] 2-methylbutanal oxime + 101.0841 9.06 47.44 C19491 (102.0915, 1638.29)(203.1752, 1279.76) FindByMolecularFeature C5 H11 N O 1 2-methyl-tridecanedioic acid +1.652 2-methyl-tridecanedioic acid [ C14 H26 O4, overall=60.00, db=60.00, Lipid ID=LMFA01170015, METLIN ID=74906 ] 2-methyl-tridecanedioic acid +1.652 + 258.1836 1.652 60 (259.1909, 3056.95)(260.1951, 970.89) FindByMolecularFeature C14 H26 O4 1 LMFA01170015 2-Oxo-6-methylthiohexanoic acid 2-Oxo-6-methylthiohexanoic acid [ C7 H12 O3 S, overall=86.71, db=86.71, CAS ID=, KEGG ID=C17216, METLIN ID=64495 ] 2-Oxo-6-methylthiohexanoic acid + 176.0496 8.613 86.71 C17216 (177.0569, 8762.53)(178.0604, 749.36)(179.0526, 785.94) FindByMolecularFeature C7 H12 O3 S 1 2-oxo-docosanoic acid +4.595 2-oxo-docosanoic acid [ C22 H42 O3, overall=81.63, db=81.63, METLIN ID=35830 ] 2-oxo-docosanoic acid +4.595 + 371.3394 4.595 81.63 (372.3467, 2480.82)(373.3499, 673.98) FindByMolecularFeature C22 H42 O3 1 2-oxo-dodecanoic acid +1.218 2-oxo-dodecanoic acid [ C12 H22 O3, overall=47.54, db=47.54, METLIN ID=35780 ] 2-oxo-dodecanoic acid +1.218 + 214.1573 1.218 47.54 (451.3049, 912.5)(215.1643, 1800.3) FindByMolecularFeature C12 H22 O3 1 2R-aminoheptanoic acid +1.449 2R-aminoheptanoic acid [ C7 H15 N O2, overall=83.49, db=83.49, METLIN ID=35932 ] 2R-aminoheptanoic acid +1.449 + 145.1102 1.449 83.49 (146.1175, 6832.09)(147.1195, 698.53) FindByMolecularFeature C7 H15 N O2 1 2-Succinylbenzoate 2-Succinylbenzoate [ C11 H10 O5, overall=51.49, db=51.49, CAS ID=, KEGG ID=C02730, METLIN ID=63982 ] 2-Succinylbenzoate + 239.0799 1.561 51.49 C02730 (240.0872, 4833.64)(241.098, 988.14) FindByMolecularFeature C11 H10 O5 1 3-(6'-Methylthio)hexylmalic acid +1.595 3-(6'-Methylthio)hexylmalic acid [ C11 H20 O5 S, overall=56.60, db=56.60, CAS ID=, KEGG ID=C17227, METLIN ID=64506 ] 3-(6'-Methylthio)hexylmalic acid +1.595 + 281.1278 1.595 56.6 C17227 (282.1351, 3286.62)(283.1475, 747.67) FindByMolecularFeature C11 H20 O5 S 1 3,3-Difluoro-5alpha-androstan-17beta-yl acetate 3,3-Difluoro-5alpha-androstan-17beta-yl acetate [ C21 H32 F2 O2, overall=54.25, db=54.25, CAS ID=1827-75-4, KEGG ID=C14477, METLIN ID=70090 ] 1827-75-4 3,3-Difluoro-5alpha-androstan-17beta-yl acetate + 354.2373 1.337 54.25 C14477 (355.2453, 1521.34)(356.2495, 861.41)(372.2691, 804.15) FindByMolecularFeature C21 H32 F2 O2 1 3,4,5-Trimethoxytoluene +2.46 3,4,5-Trimethoxytoluene [ C10 H14 O3, overall=76.90, db=76.90, CAS ID=6443-69-2, KEGG ID=C17822, METLIN ID=71916 ] 6443-69-2 3,4,5-Trimethoxytoluene +2.46 + 204.0753 2.46 76.9 C17822 (205.0826, 5992.56)(206.0876, 887.27) FindByMolecularFeature C10 H14 O3 1 3,4-Dihydrospheroidenone 3,4-Dihydrospheroidenone [ C41 H60 O2, overall=45.79, db=45.79, Lipid ID=LMPR01070155, METLIN ID=41410 ] 3,4-Dihydrospheroidenone + 601.49 1.106 45.79 (602.4973, 1867.43)(603.5005, 964.21) FindByMolecularFeature C41 H60 O2 1 LMPR01070155 3,4-Dihydroxy-3,4-dihydro-9-fluorenone 3,4-Dihydroxy-3,4-dihydro-9-fluorenone [ C13 H10 O3, overall=67.79, db=67.79, KEGG ID=C07722, METLIN ID=66726 ] 3,4-Dihydroxy-3,4-dihydro-9-fluorenone + 231.0899 5.419 67.79 C07722 (232.0971, 3283.49)(233.0979, 747.56) FindByMolecularFeature C13 H10 O3 1 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +1.228 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate [ C16 H24 O4, overall=47.12, db=47.12, CAS ID=141-37-7, KEGG ID=C19417, METLIN ID=73120 ] 141-37-7 3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-hexanecarboxylate +1.228 + 140.0847 1.228 47.12 C19417 (141.0928, 1284.49)(281.1751, 1431.8) FindByMolecularFeature C16 H24 O4 1 3,5-dichlorosalicylic acid 3,5-dichlorosalicylic acid [ C7 H4 Cl2 O3, overall=51.52, db=51.52, CAS ID=320-72-9, METLIN ID=34508 ] 320-72-9 3,5-dichlorosalicylic acid + 222.9816 4.077 51.52 (223.9889, 4930.85)(224.9907, 293.13) FindByMolecularFeature C7 H4 Cl2 O3 1 3,6-Dideoxy-L-galactose 3,6-Dideoxy-L-galactose [ C6 H12 O4, overall=46.06, db=46.06, KEGG ID=C03348, METLIN ID=65959 ] 3,6-Dideoxy-L-galactose + 165.1015 6.063 46.06 C03348 (188.0918, 2564.68)(189.0893, 735.65)(166.1079, 2972.2) FindByMolecularFeature C6 H12 O4 1 3,6-dioxo-decanoic acid +1.368 3,6-dioxo-decanoic acid [ C10 H16 O4, overall=51.31, db=51.31, Lipid ID=LMFA01060079, METLIN ID=74717 ] 3,6-dioxo-decanoic acid +1.368 + 217.1314 1.368 51.31 (218.1387, 2843.67)(219.1385, 780.83) FindByMolecularFeature C10 H16 O4 1 LMFA01060079 3,7,23-Trioxo-5?-cholan-24-oic Acid 3,7,23-Trioxo-5?-cholan-24-oic Acid [ C24 H34 O5, overall=57.58, db=57.58, METLIN ID=42924 ] 3,7,23-Trioxo-5?-cholan-24-oic Acid + 419.2708 1.574 57.58 (420.2781, 4170.89)(421.2766, 1214.79) FindByMolecularFeature C24 H34 O5 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.137 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=68.68, db=68.68, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.137 + 390.2755 1.137 68.68 C11637 (391.2837, 3345.72)(392.2868, 922.51)(408.3088, 4832.88)(409.3129, 1547.85) FindByMolecularFeature C24 H38 O4 1 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.527 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid [ C24 H38 O4, overall=77.58, db=77.58, KEGG ID=C11637, METLIN ID=42805 ] 3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.527 + 390.2767 1.527 77.58 C11637 (391.284, 6308.92)(392.289, 1926.98)(393.2956, 776.46)(781.5607, 2008.24)(782.5637, 1470.66) FindByMolecularFeature C24 H38 O4 1 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +1.326 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid [ C27 H44 O5, overall=72.61, db=72.61, METLIN ID=43065 ] 3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +1.326 + 448.3176 1.326 72.61 (449.3205, 1343.53)(466.3519, 8165.76)(467.3548, 2956.27) FindByMolecularFeature C27 H44 O5 1 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +1.187 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=44.09, db=44.09, METLIN ID=42711 ] 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +1.187 + 424.2828 1.187 44.09 (425.2901, 2117.9)(426.2982, 1045.01) FindByMolecularFeature C24 H40 O6 1 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +4.138 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid [ C24 H40 O6, overall=58.13, db=58.13, METLIN ID=42711 ] 3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +4.138 + 441.3103 4.138 58.13 (442.3175, 1878.27)(443.3181, 816.41) FindByMolecularFeature C24 H40 O6 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.478 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=97.69, db=97.69, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.478 + 423.2983 1.478 97.69 (424.3056, 30535.33)(425.3086, 7597.21)(426.3105, 1844.88) FindByMolecularFeature C24 H38 O5 1 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.518 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid [ C24 H38 O5, overall=39.22, db=39.22, METLIN ID=42887 ] 3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.518 + 428.2548 1.518 39.22 (429.2621, 1966.34)(430.2703, 922.25) FindByMolecularFeature C24 H38 O5 1 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.239 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid [ C24 H36 O4, overall=36.49, db=36.49, METLIN ID=42956 ] 3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.239 + 388.2608 1.239 36.49 (389.2681, 3170.99)(390.282, 1426.97) FindByMolecularFeature C24 H36 O4 1 3?-Hydroxy-5?-chol-7-en-24-oic Acid 3?-Hydroxy-5?-chol-7-en-24-oic Acid [ C24 H38 O3, overall=75.93, db=75.93, METLIN ID=42791 ] 3?-Hydroxy-5?-chol-7-en-24-oic Acid + 396.2648 1.049 75.93 (397.2721, 3536.78)(398.2761, 1108.24) FindByMolecularFeature C24 H38 O3 1 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.246 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid [ C24 H36 O3, overall=64.96, db=64.96, METLIN ID=42909 ] 3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.246 + 186.1334 1.246 64.96 (187.1401, 990.64)(373.2746, 4497.98)(374.2804, 1501.43) FindByMolecularFeature C24 H36 O3 1 302.1273@1.577 302.1273@1.577 + 302.1273 1.577 (303.1346, 2914.87)(304.1279, 994.46)(305.1198, 2867.37)(306.1255, 436.19) FindByMolecularFeature 1 311.3548@4.219 311.3548@4.219 + 311.3548 4.219 (312.3621, 2001.63)(313.3655, 1042.95) FindByMolecularFeature 1 329.2542@1.082 329.2542@1.082 + 329.2542 1.082 (330.2615, 2629.05)(331.2588, 939.28)(332.2468, 866.8) FindByMolecularFeature 1 331.1064@1.439 331.1064@1.439 + 331.1064 1.439 (332.1137, 2084.79)(333.1292, 1135.38) FindByMolecularFeature 1 331.9547@1.22 331.9547@1.22 + 331.9547 1.22 (332.962, 2268.03)(333.962, 968.28) FindByMolecularFeature 1 333.2166@1.075 333.2166@1.075 + 333.2166 1.075 (334.2239, 2604.81)(335.2253, 1054.2) FindByMolecularFeature 1 335.0071@2.902 335.0071@2.902 + 335.0071 2.902 (336.0144, 1947.21)(337.0163, 1299.71) FindByMolecularFeature 1 336.877@2.163 336.877@2.163 + 336.877 2.163 (337.8843, 1579.04)(338.8844, 503.68) FindByMolecularFeature 1 343.2212@1.071 343.2212@1.071 + 343.2212 1.071 (344.2285, 1488.13)(345.2351, 781.78)(346.225, 1233.17) FindByMolecularFeature 1 360.2317@1.232 360.2317@1.232 + 360.2317 1.232 (361.239, 2173.44)(362.2529, 1214.06) FindByMolecularFeature 1 363.1699@1.264 363.1699@1.264 + 363.1699 1.264 (364.1772, 2017.94)(365.1888, 968.78) FindByMolecularFeature 1 384.3714@5.067 384.3714@5.067 + 384.3714 5.067 (385.3787, 2174.84)(386.382, 1443.75) FindByMolecularFeature 1 385.3271@1.091 385.3271@1.091 + 385.3271 1.091 (386.3344, 1980.29)(387.3318, 1771.1)(388.3398, 1481.99) FindByMolecularFeature 1 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide +6.516 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide [ C27 H44 O8, overall=67.57, db=67.57, KEGG ID=C03033, METLIN ID=61668, HMP ID=HMDB10352 ] 3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide +6.516 + 496.3043 6.516 67.57 C03033 (497.3115, 9514.8)(498.3163, 1818.73) FindByMolecularFeature C27 H44 O8 1 HMDB10352 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid +1.339 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid [ C26 H42 O5, overall=42.00, db=42.00, Lipid ID=LMST04030199, METLIN ID=84887 ] 3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid +1.339 + 434.3024 1.339 42 (435.3097, 1834.8)(436.3212, 980.91) FindByMolecularFeature C26 H42 O5 1 LMST04030199 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.199 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide [ C25 H38 O8, overall=73.78, db=73.78, Lipid ID=LMST05010001, METLIN ID=84920 ] 3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.199 + 466.2565 2.199 73.78 (467.2638, 3208.2)(468.2657, 1038.41) FindByMolecularFeature C25 H38 O8 1 LMST05010001 3-Amino-4-hydroxybenzoic acid 3-Amino-4-hydroxybenzoic acid [ C7 H7 N O3, overall=60.90, db=60.90, CAS ID=1571-72-8, KEGG ID=C12115, METLIN ID=69314 ] 1571-72-8 3-Amino-4-hydroxybenzoic acid + 153.0425 7.066 60.9 C12115 (154.0497, 4629.78)(155.0535, 1100.64) FindByMolecularFeature C7 H7 N O3 1 3-Aminoquinoline 3-Aminoquinoline [ C9 H8 N2, overall=54.60, db=54.60, CAS ID=580-17-6, METLIN ID=4108 ] 580-17-6 3-Aminoquinoline + 166.0502 1.985 54.6 (167.0575, 2627.89)(168.0661, 599.48) FindByMolecularFeature C9 H8 N2 1 3beta-Acetoxy-4-oplopanone 3beta-Acetoxy-4-oplopanone [ C17 H28 O4, overall=67.56, db=67.56, METLIN ID=53436 ] 3beta-Acetoxy-4-oplopanone + 296.1989 1.181 67.56 (319.1881, 4103.5)(320.1911, 1267.67)(297.2065, 1193.06) FindByMolecularFeature C17 H28 O4 1 3-Buten-1-amine +5.163 3-Buten-1-amine [ C4 H9 N, overall=71.75, db=71.75, KEGG ID=C12244, METLIN ID=69390 ] 3-Buten-1-amine +5.163 + 71.0732 5.163 71.75 C12244 (72.0805, 7134.56)(73.0839, 893.82) FindByMolecularFeature C4 H9 N 1 3-Epimacronine 3-Epimacronine [ C18 H19 N O5, overall=71.43, db=71.43, KEGG ID=C12178, METLIN ID=69345 ] 3-Epimacronine + 329.1266 4.153 71.43 C12178 (330.1339, 2686.65)(331.1359, 770.97) FindByMolecularFeature C18 H19 N O5 1 3-Hydroxy-1-indanone +1.078 3-Hydroxy-1-indanone [ C9 H8 O2, overall=71.68, db=71.68, CAS ID=26976-59-0, KEGG ID=C07720, METLIN ID=66724 ] 26976-59-0 3-Hydroxy-1-indanone +1.078 + 148.0526 1.078 71.68 C07720 (149.06, 6891.44)(150.0624, 1226.75)(166.0854, 1222.72) FindByMolecularFeature C9 H8 O2 1 3-hydroxy-dodecanedioic acid +1.497 3-hydroxy-dodecanedioic acid [ C12 H22 O5, overall=43.20, db=43.20, Lipid ID=LMFA01170089, METLIN ID=74935, HMP ID=HMDB00413 ] 3-hydroxy-dodecanedioic acid +1.497 + 246.1488 1.497 43.2 (269.137, 1246.93)(247.1578, 1105.03) FindByMolecularFeature C12 H22 O5 1 HMDB00413 LMFA01170089 3-Hydroxyisovalerylcarnitine +1.212 3-Hydroxyisovalerylcarnitine [ C12 H24 N O5, overall=28.31, db=28.31, CAS ID=, METLIN ID=6505, HMP ID=HMDB02138 ] 3-Hydroxyisovalerylcarnitine +1.212 + 244.1337 1.212 28.31 (245.1412, 1311.31)(262.1674, 1332.55) FindByMolecularFeature C12 H24 N O5 1 HMDB02138 3-Methoxyestra-1,3,5(10),16-tetraene +1.501 3-Methoxyestra-1,3,5(10),16-tetraene [ C19 H24 O, overall=79.55, db=79.55, KEGG ID=C15107, METLIN ID=70600 ] 3-Methoxyestra-1,3,5(10),16-tetraene +1.501 + 290.1636 1.501 79.55 C15107 (291.1709, 7726.5)(292.1739, 1817.56) FindByMolecularFeature C19 H24 O 1 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol [ C21 H30 O, overall=63.40, db=63.40, KEGG ID=C15117, METLIN ID=70609 ] 3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol + 320.2108 1.337 63.4 C15117 (321.2181, 2327.47)(322.2289, 712.47) FindByMolecularFeature C21 H30 O 1 3-Methylbutanamine +4.68 3-Methylbutanamine [ C5 H13 N, overall=59.49, db=59.49, CAS ID=107-85-7, KEGG ID=C02640, METLIN ID=65805 ] 107-85-7 3-Methylbutanamine +4.68 + 87.1047 4.68 59.49 C02640 (88.1119, 4486.61)(89.1153, 1189.71) FindByMolecularFeature C5 H13 N 1 3-Methyluridine 3-Methyluridine [ C10 H14 N2 O6, overall=52.94, db=52.94, CAS ID=2140-69-4, METLIN ID=7077, HMP ID=HMDB04813 ] 2140-69-4 3-Methyluridine + 258.0864 3.147 52.94 (259.0937, 1548.94)(260.0946, 537.62) FindByMolecularFeature C10 H14 N2 O6 1 HMDB04813 3-O-Methylisoetharine 3-O-Methylisoetharine [ C14 H23 N O3, overall=50.01, db=50.01, CAS ID=32459-44-2, METLIN ID=845 ] 32459-44-2 3-O-Methylisoetharine + 275.1478 6.066 50.01 (276.1551, 2289.27)(277.1674, 843.97) FindByMolecularFeature C14 H23 N O3 1 3-O-Methylrimiterol +6.508 3-O-Methylrimiterol [ C13 H19 N O3, overall=71.49, db=71.49, CAS ID=32459-45-3, METLIN ID=2336 ] 32459-45-3 3-O-Methylrimiterol +6.508 + 259.1176 6.508 71.49 (260.1249, 5380.37)(261.1289, 1229.28) FindByMolecularFeature C13 H19 N O3 1 3-oxohexacosanoic acid 3-oxohexacosanoic acid [ C26 H50 O3, overall=58.11, db=58.11, Lipid ID=LMFA01060181, METLIN ID=45864 ] 3-oxohexacosanoic acid + 410.3753 1.118 58.11 (411.3826, 2086.39)(412.3858, 1343.91) FindByMolecularFeature C26 H50 O3 1 LMFA01060181 3-oxo-nonanoic acid +6.269 3-oxo-nonanoic acid [ C9 H16 O3, overall=71.90, db=71.90, METLIN ID=35844 ] 3-oxo-nonanoic acid +6.269 + 189.1369 6.269 71.9 (190.1442, 8975.27)(191.1478, 1661.02) FindByMolecularFeature C9 H16 O3 1 3R-hydroxy-tetradecanoic acid +1.247 3R-hydroxy-tetradecanoic acid [ C14 H28 O3, overall=58.13, db=58.13, METLIN ID=35675 ] 3R-hydroxy-tetradecanoic acid +1.247 + 244.2045 1.247 58.13 (245.2118, 2819.85)(246.2131, 874.12) FindByMolecularFeature C14 H28 O3 1 4-(dimethylamino)cinnamaldehyde 4-(dimethylamino)cinnamaldehyde [ C11 H13 N O, overall=52.98, db=52.98, CAS ID=6203-18-5, METLIN ID=85013 ] 6203-18-5 4-(dimethylamino)cinnamaldehyde + 175.1004 5.083 52.98 (176.1077, 2814.88)(177.1081, 886.46) FindByMolecularFeature C11 H13 N O 1 4-(dimethylamino)cinnamaldehyde +4.675 4-(dimethylamino)cinnamaldehyde [ C11 H13 N O, overall=44.84, db=44.84, CAS ID=6203-18-5, METLIN ID=85013 ] 6203-18-5 4-(dimethylamino)cinnamaldehyde +4.675 + 175.1008 4.675 44.84 (176.108, 3665.37)(177.1136, 1030.26) FindByMolecularFeature C11 H13 N O 1 4-(Hydroxylamino)-N,N-dimethylaniline 4-(Hydroxylamino)-N,N-dimethylaniline [ C8 H12 N2 O, overall=58.75, db=58.75, KEGG ID=C19681, METLIN ID=73291 ] 4-(Hydroxylamino)-N,N-dimethylaniline + 169.1213 3.439 58.75 C19681 (170.1285, 4147.86)(171.1346, 862.12) FindByMolecularFeature C8 H12 N2 O 1 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] [ C30 H30 N2, overall=66.72, db=66.72, KEGG ID=C15021, METLIN ID=70516 ] 4,4'-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine] + 435.2665 1.244 66.72 C15021 (436.2738, 2178.06)(437.2771, 1171.51)(438.2841, 862.47) FindByMolecularFeature C30 H30 N2 1 4,4'-Sulfonyldiphenol 4,4'-Sulfonyldiphenol [ C12 H10 O4 S, overall=44.00, db=44.00, CAS ID=80-09-1, KEGG ID=C14216, METLIN ID=69883 ] 80-09-1 4,4'-Sulfonyldiphenol + 250.0292 5.412 44 C14216 (523.049, 1373.18)(251.0363, 1957.03) FindByMolecularFeature C12 H10 O4 S 1 4,5'-Dimethylangelicin 4,5'-Dimethylangelicin [ C13 H10 O3, overall=49.61, db=49.61, CAS ID=4063-41-6, KEGG ID=C19405, METLIN ID=73108 ] 4063-41-6 4,5'-Dimethylangelicin + 231.0902 3.577 49.61 C19405 (232.0975, 2382.4)(233.0927, 686.79) FindByMolecularFeature C13 H10 O3 1 4,5'-Dimethylangelicin +3.153 4,5'-Dimethylangelicin [ C13 H10 O3, overall=46.38, db=46.38, CAS ID=4063-41-6, KEGG ID=C19405, METLIN ID=73108 ] 4063-41-6 4,5'-Dimethylangelicin +3.153 + 231.0915 3.153 46.38 C19405 (232.0988, 2818.17)(233.0997, 1149.91) FindByMolecularFeature C13 H10 O3 1 4,7,10,13,16,19-Docosahexaynoic acid 4,7,10,13,16,19-Docosahexaynoic acid [ C22 H20 O2, overall=63.71, db=63.71, Lipid ID=LMFA01030677, METLIN ID=74278 ] 4,7,10,13,16,19-Docosahexaynoic acid + 316.146 1.244 63.71 (317.1533, 2143.55)(318.1677, 545.68) FindByMolecularFeature C22 H20 O2 1 LMFA01030677 428.2357@1.239 428.2357@1.239 + 428.2357 1.239 (429.243, 1511.3)(430.2575, 900.2) FindByMolecularFeature 1 428.3081@1.249 428.3081@1.249 + 428.3081 1.249 (429.3154, 1171.14)(430.3145, 644.95) FindByMolecularFeature 1 432.7326@5.796 432.7326@5.796 + 432.7326 5.796 (433.7399, 4140.57)(434.7414, 1067.6) FindByMolecularFeature 1 435.2141@1.434 435.2141@1.434 + 435.2141 1.434 (436.2213, 1771.02)(437.2352, 996.87) FindByMolecularFeature 1 442.7669@5.706 442.7669@5.706 + 442.7669 5.706 (443.7742, 4805.8)(444.7792, 827.54) FindByMolecularFeature 1 449.3015@1.175 449.3015@1.175 + 449.3015 1.175 (450.3088, 1517.17)(451.3088, 907.19)(452.3024, 1149.03) FindByMolecularFeature 1 451.3874@1.205 451.3874@1.205 + 451.3874 1.205 (452.3946, 1981.78)(453.3942, 1091.77) FindByMolecularFeature 1 464.7769@6.265 464.7769@6.265 + 464.7769 6.265 (465.7842, 1658.08)(466.7937, 959.5) FindByMolecularFeature 1 473.3193@2.757 473.3193@2.757 + 473.3193 2.757 (474.3266, 1524.61)(475.3303, 974.29) FindByMolecularFeature 1 473.7853@6.099 473.7853@6.099 + 473.7853 6.099 (474.7926, 6467.91)(475.7983, 594.55) FindByMolecularFeature 1 480.1931@1.396 480.1931@1.396 + 480.1931 1.396 (481.2004, 1516.05)(482.2003, 841.57)(483.2113, 1014.28) FindByMolecularFeature 1 488.8091@6.25 488.8091@6.25 + 488.8091 6.25 (489.8164, 5375.16)(490.8161, 774.33) FindByMolecularFeature 1 495.7987@6.232 495.7987@6.232 + 495.7987 6.232 (496.8059, 9648.11)(497.8097, 1173.56) FindByMolecularFeature 1 495.7988@6.314 495.7988@6.314 + 495.7988 6.314 (496.8061, 7787.72)(497.8086, 1155.74) FindByMolecularFeature 1 495.7988@6.359 495.7988@6.359 + 495.7988 6.359 (496.8061, 5880.41)(497.8099, 1151.16) FindByMolecularFeature 1 496.8064@6.499 496.8064@6.499 + 496.8064 6.499 (497.8137, 4579.85)(498.8156, 1351.17) FindByMolecularFeature 1 497.3777@1.086 497.3777@1.086 + 497.3777 1.086 (498.3849, 1617.21)(499.3812, 958.27) FindByMolecularFeature 1 4-Amino-2-hydroxylamino-6-nitrotoluene 4-Amino-2-hydroxylamino-6-nitrotoluene [ C7 H9 N3 O3, overall=47.53, db=47.53, KEGG ID=C16403, METLIN ID=71191 ] 4-Amino-2-hydroxylamino-6-nitrotoluene + 183.0644 6.572 47.53 C16403 (206.0529, 754.36)(184.0718, 2767.2) FindByMolecularFeature C7 H9 N3 O3 1 4-Amino-2-nitrotoluene +2.524 4-Amino-2-nitrotoluene [ C7 H8 N2 O2, overall=60.40, db=60.40, CAS ID=119-32-4, KEGG ID=C18320, METLIN ID=72154 ] 119-32-4 4-Amino-2-nitrotoluene +2.524 + 152.0589 2.524 60.4 C18320 (153.0662, 11026.39)(154.0603, 1775.1) FindByMolecularFeature C7 H8 N2 O2 1 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline [ C14 H19 N5 O2, overall=46.89, db=46.89, CAS ID=60547-97-9, METLIN ID=2460 ] 60547-97-9 4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline + 289.1548 1.116 46.89 (290.1616, 2968.48)(307.1901, 1000.94) FindByMolecularFeature C14 H19 N5 O2 1 4-Aminomethylindole +1.809 4-Aminomethylindole [ C9 H9 N2, overall=70.49, db=70.49, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +1.809 + 167.0585 1.809 70.49 (168.0658, 5472.06)(169.0687, 1107.8) FindByMolecularFeature C9 H9 N2 1 4-Aminomethylindole +2.752 4-Aminomethylindole [ C9 H9 N2, overall=57.10, db=57.10, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +2.752 + 167.0592 2.752 57.1 (168.0665, 3881.09)(169.0707, 914.5) FindByMolecularFeature C9 H9 N2 1 4-Aminomethylindole +6.156 4-Aminomethylindole [ C9 H9 N2, overall=43.87, db=43.87, CAS ID=3468-18-6, METLIN ID=44973 ] 3468-18-6 4-Aminomethylindole +6.156 + 167.0598 6.156 43.87 (168.0666, 4043.53)(335.1312, 1273.88) FindByMolecularFeature C9 H9 N2 1 4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide 4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide [ C13 H19 Cl N2 O7 S2, overall=51.59, db=51.59, CAS ID=14886-91-0, METLIN ID=1110 ] 14886-91-0 4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-benzenedisulfonamide + 414.0317 1.103 51.59 (415.039, 2815.23)(416.0394, 1253.55)(417.0319, 1410.31) FindByMolecularFeature C13 H19 Cl N2 O7 S2 1 4E-Tridecenyl acetate 4E-Tridecenyl acetate [ C15 H28 O2, overall=47.22, db=47.22, Lipid ID=LMFA05000313, METLIN ID=46264 ] 4E-Tridecenyl acetate + 240.2089 1.226 47.22 (241.2159, 2758.55)(258.2447, 1156.29) FindByMolecularFeature C15 H28 O2 1 LMFA05000313 4-Heptyloxyphenol +1.33 4-Heptyloxyphenol [ C13 H20 O2, overall=46.69, db=46.69, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +1.33 + 208.1466 1.33 46.69 C14236 (209.153, 1920.65)(226.1806, 7822.98) FindByMolecularFeature C13 H20 O2 1 4-Heptyloxyphenol +8.057 4-Heptyloxyphenol [ C13 H20 O2, overall=54.98, db=54.98, CAS ID=13037-86-0, KEGG ID=C14236, METLIN ID=69898 ] 13037-86-0 4-Heptyloxyphenol +8.057 + 230.127 8.057 54.98 C14236 (231.1343, 2152.95)(232.143, 616.37) FindByMolecularFeature C13 H20 O2 1 4-Hydroxy-2-quinolone +1.877 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=73.52, db=73.52, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +1.877 + 161.0481 1.877 73.52 C16716 (162.0554, 5993.2)(163.0548, 860.56) FindByMolecularFeature C9 H7 N O2 1 4-Hydroxy-2-quinolone +2.329 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=70.64, db=70.64, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +2.329 + 161.0478 2.329 70.64 C16716 (162.0551, 6151.31)(163.0602, 1029.16) FindByMolecularFeature C9 H7 N O2 1 4-Hydroxy-2-quinolone +2.372 4-Hydroxy-2-quinolone [ C9 H7 N O2, overall=80.13, db=80.13, CAS ID=86-95-3, KEGG ID=C16716, METLIN ID=71293 ] 86-95-3 4-Hydroxy-2-quinolone +2.372 + 161.0478 2.372 80.13 C16716 (162.0551, 9683.27)(163.0578, 1482.29) FindByMolecularFeature C9 H7 N O2 1 4-Hydroxyfurano[2'',3'':6,7]aurone 4-Hydroxyfurano[2'',3'':6,7]aurone [ C17 H10 O4, overall=82.00, db=82.00, Lipid ID=LMPK12130024, METLIN ID=52439 ] 4-Hydroxyfurano[2'',3'':6,7]aurone + 278.0577 2.89 82 (301.0469, 736.93)(279.0649, 3467.2)(280.0679, 768.18) FindByMolecularFeature C17 H10 O4 1 LMPK12130024 4-Hydroxyphenylretinamide 4-Hydroxyphenylretinamide [ C26 H33 N O2, overall=44.56, db=44.56, CAS ID=65646-68-6, METLIN ID=43443 ] 65646-68-6 4-Hydroxyphenylretinamide + 391.2508 7.724 44.56 (805.4904, 1436.55)(392.2583, 1012.55) FindByMolecularFeature C26 H33 N O2 1 4-Methylaminobutyrate +6.603 4-Methylaminobutyrate [ C5 H11 N O2, overall=85.10, db=85.10, CAS ID=1119-48-8, KEGG ID=C15987, METLIN ID=63884 ] 1119-48-8 4-Methylaminobutyrate +6.603 + 117.0788 6.603 85.1 C15987 (118.0861, 20817.56)(119.0889, 1787.24) FindByMolecularFeature C5 H11 N O2 1 4-Methylhistamine +7.272 4-Methylhistamine [ C6 H11 N3, overall=86.93, db=86.93, CAS ID=36507-31-0, KEGG ID=C17929, METLIN ID=71951 ] 36507-31-0 4-Methylhistamine +7.272 + 125.095 7.272 86.93 C17929 (126.1023, 9100.21)(127.1047, 816.41) FindByMolecularFeature C6 H11 N3 1 4-Naphthalimidobutyric Acid 4-Naphthalimidobutyric Acid [ C16 H13 N O4, overall=84.35, db=84.35, CAS ID=88909-96-0, METLIN ID=43845 ] 88909-96-0 4-Naphthalimidobutyric Acid + 283.0853 1.451 84.35 (284.0965, 1001.03)(301.1188, 10446.35)(302.1212, 2012.43) FindByMolecularFeature C16 H13 N O4 1 4-Nitroestrone 4-Nitroestrone [ C18 H21 N O4, overall=70.70, db=70.70, KEGG ID=C15362, METLIN ID=70834 ] 4-Nitroestrone + 315.148 6.215 70.7 C15362 (316.1552, 2806.65)(317.1574, 807.93) FindByMolecularFeature C18 H21 N O4 1 4-Nitrotoluene +1.788 4-Nitrotoluene [ C7 H7 N O2, overall=84.90, db=84.90, CAS ID=99-99-0, KEGG ID=C14394, METLIN ID=70025 ] 99-99-0 4-Nitrotoluene +1.788 + 154.0743 1.788 84.9 C14394 (155.0816, 13899.82)(156.0855, 1356.54) FindByMolecularFeature C7 H7 N O2 1 4-octenal +1.145 4-octenal [ C8 H14 O, overall=47.49, db=47.49, Lipid ID=LMFA06000031, METLIN ID=36551 ] 4-octenal +1.145 + 126.1043 1.145 47.49 (127.1116, 1497.6)(270.2425, 974.14) FindByMolecularFeature C8 H14 O 1 LMFA06000031 4-Oxo-1-(3-pyridyl)-1-butanone +2.414 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=57.31, db=57.31, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone +2.414 + 163.0639 2.414 57.31 C19567 (164.0712, 3664.21)(165.0735, 1415.39) FindByMolecularFeature C9 H9 N O2 1 4-Oxo-1-(3-pyridyl)-1-butanone +3.581 4-Oxo-1-(3-pyridyl)-1-butanone [ C9 H9 N O2, overall=54.19, db=54.19, CAS ID=76014-80-7, KEGG ID=C19567, METLIN ID=73236 ] 76014-80-7 4-Oxo-1-(3-pyridyl)-1-butanone +3.581 + 163.0637 3.581 54.19 C19567 (164.071, 3994.05)(165.0717, 1085.26) FindByMolecularFeature C9 H9 N O2 1 4-PIOL +7.914 4-PIOL [ C8 H12 N2 O2, overall=71.37, db=71.37, CAS ID=132033-91-1, KEGG ID=C13710, METLIN ID=69651 ] 132033-91-1 4-PIOL +7.914 + 168.0899 7.914 71.37 C13710 (169.0971, 5535.89)(170.0988, 952.1) FindByMolecularFeature C8 H12 N2 O2 1 4S,5S-antillatoxin A 4S,5S-antillatoxin A [ C28 H45 N3 O5, overall=59.96, db=59.96, METLIN ID=65432 ] 4S,5S-antillatoxin A + 503.336 4.187 59.96 (504.3432, 1510.67)(505.3455, 833.47) FindByMolecularFeature C28 H45 N3 O5 1 4-Sulfobenzyl alcohol 4-Sulfobenzyl alcohol [ C7 H8 O4 S, overall=46.68, db=46.68, KEGG ID=C06678, METLIN ID=66489 ] 4-Sulfobenzyl alcohol + 205.0386 1.604 46.68 C06678 (206.0459, 3307.47)(207.0543, 1129.65) FindByMolecularFeature C7 H8 O4 S 1 4-Vinylcyclohexene +1.104 4-Vinylcyclohexene [ C8 H12, overall=46.64, db=46.64, CAS ID=100-40-3, KEGG ID=C19310, METLIN ID=73021 ] 100-40-3 4-Vinylcyclohexene +1.104 + 108.0932 1.104 46.64 C19310 (131.0822, 1169.33)(109.1008, 2618.65) FindByMolecularFeature C8 H12 1 5?-Cholane-3?,6?,24-triol 5?-Cholane-3?,6?,24-triol [ C24 H42 O3, overall=36.90, db=36.90, METLIN ID=42890 ] 5?-Cholane-3?,6?,24-triol + 378.3153 1.062 36.9 (401.3064, 718.46)(379.321, 1344.39)(396.3493, 1754.32) FindByMolecularFeature C24 H42 O3 1 5?-Cholestane-3?,7?,25,26-tetrol 5?-Cholestane-3?,7?,25,26-tetrol [ C27 H48 O4, overall=34.86, db=34.86, METLIN ID=43039 ] 5?-Cholestane-3?,7?,25,26-tetrol + 453.3801 1.057 34.86 (454.3874, 1914.46)(455.3857, 895.59) FindByMolecularFeature C27 H48 O4 1 5?-Cyprinolsulfate +1.353 5?-Cyprinolsulfate [ C27 H48 O8 S, overall=43.33, db=43.33, Lipid ID=LMST05020004, KEGG ID=C05468, METLIN ID=43184 ] 5?-Cyprinolsulfate +1.353 + 532.3069 1.353 43.33 C05468 (533.3142, 1077.78)(534.3119, 884.59)(535.3254, 1419.94) FindByMolecularFeature C27 H48 O8 S 1 LMST05020004 510.8217@6.364 510.8217@6.364 + 510.8217 6.364 (511.8289, 1654.82)(512.8334, 765.88) FindByMolecularFeature 1 517.8113@6.493 517.8113@6.493 + 517.8113 6.493 (518.8186, 6679.12)(519.8247, 823.17) FindByMolecularFeature 1 518.8195@6.624 518.8195@6.624 + 518.8195 6.624 (519.8268, 6676.06)(520.8299, 914.08) FindByMolecularFeature 1 520.8222@3.571 520.8222@3.571 + 520.8222 3.571 (521.8295, 6406.9)(522.8345, 741.59) FindByMolecularFeature 1 522.0928@1.077 522.0928@1.077 + 522.0928 1.077 (523.1001, 2374.96)(524.1011, 1384.93)(525.0928, 929.03) FindByMolecularFeature 1 525.4318@1.048 525.4318@1.048 + 525.4318 1.048 (526.4391, 1722.54)(527.4436, 805.65)(528.4252, 3506.37)(529.4287, 1572.18)(530.4396, 1772.86) FindByMolecularFeature 1 534.3935@4.102 534.3935@4.102 + 534.3935 4.102 (535.4007, 2408.44)(536.4034, 1761.38)(537.3917, 1542.97) FindByMolecularFeature 1 535.605@3.609 535.605@3.609 + 535.605 3.609 (536.6122, 2389.72)(537.6163, 887.89) FindByMolecularFeature 1 538.3522@1.478 538.3522@1.478 + 538.3522 1.478 (539.3595, 1176.0)(540.3731, 779.3)(541.3716, 969.75) FindByMolecularFeature 1 539.825@6.578 539.825@6.578 + 539.825 6.578 (540.8323, 15396.66)(541.8338, 1879.88) FindByMolecularFeature 1 54:3 SLBPA 54:3 SLBPA [ C60 H111 O11 P, overall=29.06, db=29.06, Lipid ID=LMGP04090002, METLIN ID=40880 ] 54:3 SLBPA + 1055.8077 5.697 29.06 (1056.815, 2446.51)(1057.8124, 703.41) FindByMolecularFeature C60 H111 O11 P 1 LMGP04090002 540.8325@6.736 540.8325@6.736 + 540.8325 6.736 (541.8397, 8203.36)(542.8409, 967.05) FindByMolecularFeature 1 541.2786@1.756 541.2786@1.756 + 541.2786 1.756 (542.2859, 910.72)(543.2902, 763.96)(544.3004, 1178.93) FindByMolecularFeature 1 541.6642@7.762 541.6642@7.762 + 541.6642 7.762 (542.6715, 11337.99)(543.6738, 872.28) FindByMolecularFeature 1 542.8348@3.804 542.8348@3.804 + 542.8348 3.804 (543.8421, 4436.35)(544.8439, 808.09) FindByMolecularFeature 1 546.3208@1.501 546.3208@1.501 + 546.3208 1.501 (547.3281, 1752.6)(548.3337, 1082.78) FindByMolecularFeature 1 548.3367@1.386 548.3367@1.386 + 548.3367 1.386 (549.344, 1562.79)(550.3477, 1131.51) FindByMolecularFeature 1 562.1567@1.024 562.1567@1.024 + 562.1567 1.024 (563.164, 1745.71)(564.1677, 1153.33)(565.1596, 696.04) FindByMolecularFeature 1 562.8457@6.842 562.8457@6.842 + 562.8457 6.842 (563.853, 8762.56)(564.854, 1197.14) FindByMolecularFeature 1 574.8359@6.771 574.8359@6.771 + 574.8359 6.771 (575.8431, 2266.31)(576.8485, 702.47) FindByMolecularFeature 1 585.6899@8.033 585.6899@8.033 + 585.6899 8.033 (586.6972, 7238.56)(587.7023, 803.67) FindByMolecularFeature 1 585.6902@7.971 585.6902@7.971 + 585.6902 7.971 (586.6975, 4890.29)(587.7014, 896.37) FindByMolecularFeature 1 5-Acetamidovalerate +1.913 5-Acetamidovalerate [ C7 H13 N O3, overall=56.77, db=56.77, METLIN ID=62836, HMP ID=HMDB12175 ] 5-Acetamidovalerate +1.913 + 181.0722 1.913 56.77 (182.0795, 4369.01)(183.0833, 1056.99) FindByMolecularFeature C7 H13 N O3 1 HMDB12175 5'-Deoxy-5'-fluoroadenosine 5'-Deoxy-5'-fluoroadenosine [ C10 H12 F N5 O3, overall=45.24, db=45.24, KEGG ID=C19766, METLIN ID=73343 ] 5'-Deoxy-5'-fluoroadenosine + 269.0913 6.545 45.24 C19766 (270.0989, 1599.34)(287.1244, 920.73) FindByMolecularFeature C10 H12 F N5 O3 1 5-Hydroxy-3,4-dihydrocarbostyryl +1.246 5-Hydroxy-3,4-dihydrocarbostyryl [ C9 H9 N O2, overall=86.11, db=86.11, CAS ID=30389-33-4, METLIN ID=1550 ] 30389-33-4 5-Hydroxy-3,4-dihydrocarbostyryl +1.246 + 163.0637 1.246 86.11 (164.0709, 9067.58)(165.0733, 981.33) FindByMolecularFeature C9 H9 N O2 1 5-Hydroxy-3,4-dihydrocarbostyryl +2.95 5-Hydroxy-3,4-dihydrocarbostyryl [ C9 H9 N O2, overall=75.78, db=75.78, CAS ID=30389-33-4, METLIN ID=1550 ] 30389-33-4 5-Hydroxy-3,4-dihydrocarbostyryl +2.95 + 163.064 2.95 75.78 (164.0713, 4301.1)(165.0749, 684.92) FindByMolecularFeature C9 H9 N O2 1 5-Hydroxybuspirone 5-Hydroxybuspirone [ C21 H31 N5 O3, overall=50.91, db=50.91, CAS ID=105496-33-1, METLIN ID=1451 ] 105496-33-1 5-Hydroxybuspirone + 401.2417 1.516 50.91 (402.249, 1511.44)(403.2503, 912.53) FindByMolecularFeature C21 H31 N5 O3 1 5-Hydroxydopamine +2.564 5-Hydroxydopamine [ C8 H11 N O3, overall=65.56, db=65.56, CAS ID=1927-04-4, METLIN ID=7081, HMP ID=HMDB04817 ] 4/4/1927 5-Hydroxydopamine +2.564 + 169.0742 2.564 65.56 (170.0815, 3403.07)(171.0852, 695.5) FindByMolecularFeature C8 H11 N O3 1 HMDB04817 5-Hydroxyectoine +7.287 5-Hydroxyectoine [ C6 H10 N2 O3, overall=76.98, db=76.98, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine +7.287 + 158.0693 7.287 76.98 C16432 (159.0766, 7294.29)(160.08, 968.99) FindByMolecularFeature C6 H10 N2 O3 1 5-Hydroxyectoine +7.736 5-Hydroxyectoine [ C6 H10 N2 O3, overall=45.14, db=45.14, CAS ID=, KEGG ID=C16432, METLIN ID=63420 ] 5-Hydroxyectoine +7.736 + 158.0688 7.736 45.14 C16432 (159.0769, 836.59)(176.1023, 2513.94) FindByMolecularFeature C6 H10 N2 O3 1 5Z,9Z-hexadecadienoic acid 5Z,9Z-hexadecadienoic acid [ C16 H28 O2, overall=46.58, db=46.58, Lipid ID=LMFA01030814, METLIN ID=45816 ] 5Z,9Z-hexadecadienoic acid + 126.1043 1.079 46.58 (127.1116, 1141.96)(253.2157, 3026.12) FindByMolecularFeature C16 H28 O2 1 LMFA01030814 6-(Allylthio)purine 6-(Allylthio)purine [ C8 H8 N4 S, overall=53.07, db=53.07, KEGG ID=C15348, METLIN ID=70821 ] 6-(Allylthio)purine + 209.0724 6.458 53.07 C15348 (210.0797, 2980.32)(211.0803, 666.95) FindByMolecularFeature C8 H8 N4 S 1 6-(alpha-D-Glucosaminyl)-1D-myo-inositol +3.233 6-(alpha-D-Glucosaminyl)-1D-myo-inositol [ C12 H23 N O10, overall=73.49, db=73.49, KEGG ID=C15658, METLIN ID=62408, HMP ID=HMDB11668 ] 6-(alpha-D-Glucosaminyl)-1D-myo-inositol +3.233 + 341.1322 3.233 73.49 C15658 (342.1395, 4425.19)(343.1481, 508.42) FindByMolecularFeature C12 H23 N O10 1 HMDB11668 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid +2.924 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid [ C9 H4 Cl2 N2 O3, overall=55.58, db=55.58, CAS ID=, METLIN ID=43878 ] 6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid +2.924 + 274.9862 2.924 55.58 (275.9935, 3502.59)(276.9947, 623.59) FindByMolecularFeature C9 H4 Cl2 N2 O3 1 6,7-Dimethyltetrahydropterin 6,7-Dimethyltetrahydropterin [ C8 H13 N5 O, overall=45.39, db=45.39, CAS ID=167423-51-0, METLIN ID=6665, HMP ID=HMDB02397 ] 167423-51-0 6,7-Dimethyltetrahydropterin + 195.1146 1.274 45.39 (196.1219, 5014.87)(197.1233, 1053.35) FindByMolecularFeature C8 H13 N5 O 1 HMDB02397 6-[5]-ladderane-1-hexanol 6-[5]-ladderane-1-hexanol [ C18 H28 O, overall=64.62, db=64.62, Lipid ID=LMFA05000063, METLIN ID=75284 ] 6-[5]-ladderane-1-hexanol + 260.2147 1.101 64.62 (261.222, 3360.92)(262.2242, 1096.86) FindByMolecularFeature C18 H28 O 1 LMFA05000063 614.7061@8.508 614.7061@8.508 + 614.7061 8.508 (615.7134, 2842.46)(616.7182, 976.21) FindByMolecularFeature 1 614.7067@8.19 614.7067@8.19 + 614.7067 8.19 (615.714, 3678.54)(616.7164, 1034.12) FindByMolecularFeature 1 620.7107@8.536 620.7107@8.536 + 620.7107 8.536 (621.7179, 1884.68)(622.7228, 786.56) FindByMolecularFeature 1 634.8716@5.694 634.8716@5.694 + 634.8716 5.694 (635.8789, 1384.2)(636.8785, 695.15) FindByMolecularFeature 1 635.3016@3.52 635.3016@3.52 + 635.3016 3.52 (636.3089, 667.88)(637.3203, 985.44)(638.3231, 967.59) FindByMolecularFeature 1 636.3147@3.749 636.3147@3.749 + 636.3147 3.749 (637.322, 1386.75)(638.3246, 667.14)(639.3362, 1353.87) FindByMolecularFeature 1 636.3149@3.594 636.3149@3.594 + 636.3149 3.594 (637.3222, 1814.85)(638.3262, 1077.71)(639.337, 1775.89) FindByMolecularFeature 1 671.9036@7.392 671.9036@7.392 + 671.9036 7.392 (672.9108, 5946.89)(673.9167, 3669.37) FindByMolecularFeature 1 672.195@1.031 672.195@1.031 + 672.195 1.031 (673.2023, 1985.41)(674.2001, 1415.64)(675.2011, 953.86) FindByMolecularFeature 1 698.2477@1.016 698.2477@1.016 + 698.2477 1.016 (699.255, 4198.79)(700.2515, 3600.15)(701.2531, 1805.25) FindByMolecularFeature 1 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate [ C23 H31 F O4, overall=57.83, db=57.83, KEGG ID=C15310, METLIN ID=70783 ] 6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate + 390.2236 1.206 57.83 C15310 (391.2309, 1466.6)(392.2364, 768.53)(393.2221, 608.85) FindByMolecularFeature C23 H31 F O4 1 6-Benzylaminopurine +6.399 6-Benzylaminopurine [ C12 H11 N5, overall=70.85, db=70.85, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +6.399 + 225.1008 6.399 70.85 C11263 (226.1081, 3725.99)(227.1096, 841.9) FindByMolecularFeature C12 H11 N5 1 6-Benzylaminopurine +6.44 6-Benzylaminopurine [ C12 H11 N5, overall=45.92, db=45.92, CAS ID=1214-39-7, KEGG ID=C11263, METLIN ID=68947 ] 1214-39-7 6-Benzylaminopurine +6.44 + 225.1006 6.44 45.92 C11263 (226.1081, 3104.55)(243.1326, 664.47) FindByMolecularFeature C12 H11 N5 1 6-bromo-5,9-hexacosadienoic acid +4.328 6-bromo-5,9-hexacosadienoic acid [ C26 H47 Br O2, overall=58.19, db=58.19, Lipid ID=LMFA01090016, METLIN ID=74834 ] 6-bromo-5,9-hexacosadienoic acid +4.328 + 470.2776 4.328 58.19 (471.2849, 1406.65)(472.2894, 880.94)(473.267, 548.36) FindByMolecularFeature C26 H47 Br O2 1 LMFA01090016 6-Dimethylaminopurine 6-Dimethylaminopurine [ C7 H9 N5, overall=44.51, db=44.51, CAS ID=938-55-6, KEGG ID=, METLIN ID=5460, HMP ID=HMDB00473 ] 938-55-6 6-Dimethylaminopurine + 163.0857 6.073 44.51 (164.093, 2721.99)(165.1006, 773.11) FindByMolecularFeature C7 H9 N5 1 HMDB00473 6-Methylpretetramide 6-Methylpretetramide [ C20 H15 N O6, overall=76.92, db=76.92, CAS ID=, KEGG ID=C06629, METLIN ID=63773 ] 6-Methylpretetramide + 387.0735 6.183 76.92 C06629 (388.0808, 3378.9)(389.0832, 779.86) FindByMolecularFeature C20 H15 N O6 1 6-nonenal +1.763 6-nonenal [ C9 H16 O, overall=78.95, db=78.95, METLIN ID=36564 ] 6-nonenal +1.763 + 157.1458 1.763 78.95 (158.1531, 5596.3)(159.1565, 807.96) FindByMolecularFeature C9 H16 O 1 6-Oxocineole +1.415 6-Oxocineole [ C10 H16 O2, overall=43.42, db=43.42, KEGG ID=C00848, METLIN ID=41067 ] 6-Oxocineole +1.415 + 168.1151 1.415 43.42 C00848 (169.1232, 1283.44)(337.235, 926.42) FindByMolecularFeature C10 H16 O2 1 6-piperazin-1-yl-Isoquinoline +8.097 6-piperazin-1-yl-Isoquinoline [ C13 H15 N3, overall=85.78, db=85.78, CAS ID=936643-77-5, METLIN ID=45047 ] 936643-77-5 6-piperazin-1-yl-Isoquinoline +8.097 + 230.1529 8.097 85.78 (231.1601, 4748.02)(232.1628, 842.09) FindByMolecularFeature C13 H15 N3 1 7-(3-Methylbut-2-enyl)-L-tryptophan 7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=55.11, db=55.11, KEGG ID=C19767, METLIN ID=73344 ] 7-(3-Methylbut-2-enyl)-L-tryptophan + 294.1336 2.097 55.11 C19767 (295.1409, 3983.27)(296.1419, 1268.14) FindByMolecularFeature C16 H20 N2 O2 1 7-(3-Methylbut-2-enyl)-L-tryptophan +2.097 7-(3-Methylbut-2-enyl)-L-tryptophan [ C16 H20 N2 O2, overall=40.16, db=40.16, KEGG ID=C19767, METLIN ID=73344 ] 7-(3-Methylbut-2-enyl)-L-tryptophan +2.097 + 272.1515 2.097 40.16 C19767 (295.1407, 3287.58)(296.1398, 1168.89)(273.1594, 1051.24) FindByMolecularFeature C16 H20 N2 O2 1 7,8-Diaminononanoate +6.031 7,8-Diaminononanoate [ C9 H20 N2 O2, overall=82.37, db=82.37, CAS ID=21738-21-6, KEGG ID=C01037, METLIN ID=3324 ] 21738-21-6 7,8-Diaminononanoate +6.031 + 188.1525 6.031 82.37 C01037 (189.1597, 6688.32)(190.1622, 988.9) FindByMolecularFeature C9 H20 N2 O2 1 702.2072@1.026 702.2072@1.026 + 702.2072 1.026 (703.2145, 68262.63)(704.2127, 55803.84)(705.2124, 25620.87) FindByMolecularFeature 1 723.7718@9.054 723.7718@9.054 + 723.7718 9.054 (724.779, 4420.84)(725.7819, 856.51) FindByMolecularFeature 1 726.1389@1.026 726.1389@1.026 + 726.1389 1.026 (727.1462, 1552.1)(728.1476, 1076.52)(729.1399, 1262.91) FindByMolecularFeature 1 751.6322@1.019 751.6322@1.019 + 751.6322 1.019 (752.6395, 1399.39)(753.6409, 875.4)(754.6544, 1523.5) FindByMolecularFeature 1 765.6733@1.035 765.6733@1.035 + 765.6733 1.035 (766.6805, 1876.77)(767.6851, 816.94)(768.6713, 1369.18) FindByMolecularFeature 1 794.6806@1.023 794.6806@1.023 + 794.6806 1.023 (795.6879, 1873.75)(796.6969, 1440.42) FindByMolecularFeature 1 7alpha-Hydroxytestololactone +1.532 7alpha-Hydroxytestololactone [ C19 H26 O4, overall=61.48, db=61.48, KEGG ID=C15351, METLIN ID=70824 ] 7alpha-Hydroxytestololactone +1.532 + 318.1824 1.532 61.48 C15351 (319.1897, 2397.38)(320.1946, 870.19) FindByMolecularFeature C19 H26 O4 1 7alpha-Hydroxytestololactone +6.308 7alpha-Hydroxytestololactone [ C19 H26 O4, overall=63.91, db=63.91, KEGG ID=C15351, METLIN ID=70824 ] 7alpha-Hydroxytestololactone +6.308 + 340.1637 6.308 63.91 C15351 (341.1709, 1979.43)(342.1763, 616.23) FindByMolecularFeature C19 H26 O4 1 7H-Dibenzo[c,g]carbazole 7H-Dibenzo[c,g]carbazole [ C20 H13 N, overall=86.08, db=86.08, CAS ID=194-59-2, KEGG ID=C19221, METLIN ID=72944 ] 194-59-2 7H-Dibenzo[c,g]carbazole + 267.1047 4.186 86.08 C19221 (268.112, 5926.15)(269.1152, 1343.22) FindByMolecularFeature C20 H13 N 1 7-Hydroxytacrine 7-Hydroxytacrine [ C13 H14 N2 O, overall=75.09, db=75.09, CAS ID=136051-80-4, METLIN ID=2617 ] 136051-80-4 7-Hydroxytacrine + 236.0918 3.042 75.09 (237.0991, 3150.37)(238.1059, 584.11) FindByMolecularFeature C13 H14 N2 O 1 7-Mercaptoheptanoylthreonine 7-Mercaptoheptanoylthreonine [ C11 H21 N O4 S, overall=31.44, db=31.44, KEGG ID=C16594, METLIN ID=71251 ] 7-Mercaptoheptanoylthreonine + 280.1479 1.272 31.44 C16594 (281.1551, 3436.72)(282.1611, 963.26) FindByMolecularFeature C11 H21 N O4 S 1 7-nonynoic acid +1.342 7-nonynoic acid [ C9 H14 O2, overall=38.56, db=38.56, METLIN ID=35162 ] 7-nonynoic acid +1.342 + 154.0997 1.342 38.56 (155.1068, 1654.53)(326.2339, 2205.26) FindByMolecularFeature C9 H14 O2 1 7Z,10Z,13Z-docosatrienoic acid 7Z,10Z,13Z-docosatrienoic acid [ C22 H38 O2, overall=57.15, db=57.15, METLIN ID=35073 ] 7Z,10Z,13Z-docosatrienoic acid + 356.2702 1.256 57.15 (357.2774, 2471.25)(358.2786, 1087.62) FindByMolecularFeature C22 H38 O2 1 8-(5-hexyl-furan-2-yl)-octanoic acid +1.164 8-(5-hexyl-furan-2-yl)-octanoic acid [ C18 H30 O3, overall=47.23, db=47.23, KEGG ID=C13798, METLIN ID=35959 ] 8-(5-hexyl-furan-2-yl)-octanoic acid +1.164 + 294.2209 1.164 47.23 C13798 (317.2109, 2021.03)(295.2271, 2541.82) FindByMolecularFeature C18 H30 O3 1 8,9-dihydroxy-5,11,14-eicosatrienoic acid 8,9-dihydroxy-5,11,14-eicosatrienoic acid [ C20 H34 O4, overall=53.03, db=53.03, METLIN ID=36274 ] 8,9-dihydroxy-5,11,14-eicosatrienoic acid + 338.2463 1.085 53.03 (339.2535, 2321.87)(340.2568, 948.58)(356.2801, 3948.36)(357.2806, 2136.83) FindByMolecularFeature C20 H34 O4 1 8?-estra-1,3,5(10)-trien-3,17?-diol 8?-estra-1,3,5(10)-trien-3,17?-diol [ C18 H24 O2, overall=53.68, db=53.68, CAS ID=517-04-4, METLIN ID=41818 ] 517-04-4 8?-estra-1,3,5(10)-trien-3,17?-diol + 294.1581 7.897 53.68 (295.1654, 2820.65)(296.1709, 1151.17) FindByMolecularFeature C18 H24 O2 1 847.2662@1.015 847.2662@1.015 + 847.2662 1.015 (848.2735, 3853.13)(849.2715, 2937.87)(850.2518, 35861.7) FindByMolecularFeature 1 853.234@1.023 853.234@1.023 + 853.234 1.023 (854.2413, 2960.98)(855.2376, 1217.99)(856.218, 831.75) FindByMolecularFeature 1 883.7471@1.062 883.7471@1.062 + 883.7471 1.062 (884.7543, 1478.75)(885.7572, 1145.37) FindByMolecularFeature 1 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) +6.321 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) [ C13 H19 N O4, overall=69.78, db=69.78, CAS ID=105920-65-8, METLIN ID=1452 ] 105920-65-8 8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone metabolite) +6.321 + 270.1577 6.321 69.78 (271.165, 6453.67)(272.1644, 1281.5) FindByMolecularFeature C13 H19 N O4 1 8-D-Olivosyl-landomycin 8-D-Olivosyl-landomycin [ C25 H24 O9, overall=63.21, db=63.21, KEGG ID=C18778, METLIN ID=72548 ] 8-D-Olivosyl-landomycin + 490.1261 5.549 63.21 C18778 (491.1334, 2839.97)(492.1371, 974.71) FindByMolecularFeature C25 H24 O9 1 8-D-Olivosyl-landomycin +5.608 8-D-Olivosyl-landomycin [ C25 H24 O9, overall=65.80, db=65.80, KEGG ID=C18778, METLIN ID=72548 ] 8-D-Olivosyl-landomycin +5.608 + 490.1267 5.608 65.8 C18778 (491.1339, 2825.85)(492.1376, 798.56) FindByMolecularFeature C25 H24 O9 1 8-methoxy-13-hydroxy-9,11-octadecadienoic acid 8-methoxy-13-hydroxy-9,11-octadecadienoic acid [ C19 H34 O4, overall=47.30, db=47.30, Lipid ID=LMFA01080002, METLIN ID=74813 ] 8-methoxy-13-hydroxy-9,11-octadecadienoic acid + 326.246 1.106 47.3 (349.2361, 1086.35)(327.2533, 1897.0)(344.2793, 1282.15) FindByMolecularFeature C19 H34 O4 1 LMFA01080002 8-methylcaffeine +1.694 8-methylcaffeine [ C9 H12 N4 O2, overall=54.07, db=54.07, CAS ID=832-66-6, METLIN ID=84980 ] 832-66-6 8-methylcaffeine +1.694 + 230.0768 1.694 54.07 (231.084, 4933.67)(232.089, 1314.65) FindByMolecularFeature C9 H12 N4 O2 1 8-oxo-9,11-octadecadiynoic acid 8-oxo-9,11-octadecadiynoic acid [ C18 H26 O3, overall=55.91, db=55.91, METLIN ID=35848 ] 8-oxo-9,11-octadecadiynoic acid + 290.1883 1.118 55.91 (291.1955, 5034.72)(292.2079, 1341.5) FindByMolecularFeature C18 H26 O3 1 8Z-heptadecenoic acid +1.202 8Z-heptadecenoic acid [ C17 H32 O2, overall=47.39, db=47.39, METLIN ID=34952 ] 8Z-heptadecenoic acid +1.202 + 268.2396 1.202 47.39 (269.2465, 1402.4)(286.2743, 2073.88) FindByMolecularFeature C17 H32 O2 1 8Z-heptadecenoic acid +6.959 8Z-heptadecenoic acid [ C17 H32 O2, overall=61.22, db=61.22, METLIN ID=34952 ] 8Z-heptadecenoic acid +6.959 + 290.2199 6.959 61.22 (291.2271, 3103.79)(292.2295, 716.06) FindByMolecularFeature C17 H32 O2 1 93.0929@5.756 93.0929@5.756 + 93.0929 5.756 (116.0819, 3116.98)(94.1012, 2444.37) FindByMolecularFeature 1 966.4869@1.089 966.4869@1.089 + 966.4869 1.089 (967.4942, 1404.22)(968.4989, 1349.05) FindByMolecularFeature 1 967.199@1.011 967.199@1.011 + 967.199 1.011 (968.2063, 979.96)(969.2064, 811.14)(970.1991, 1169.05) FindByMolecularFeature 1 995.3044@1.01 995.3044@1.01 + 995.3044 1.01 (996.3117, 956.31)(997.3146, 835.44)(998.29, 3767.05) FindByMolecularFeature 1 9-amino-nonanoic acid 9-amino-nonanoic acid [ C9 H19 N O2, overall=66.07, db=66.07, Lipid ID=LMFA01100010, METLIN ID=74863 ] 9-amino-nonanoic acid + 173.1408 6.054 66.07 (174.148, 3402.38)(175.1433, 359.81) FindByMolecularFeature C9 H19 N O2 1 LMFA01100010 9-amino-nonanoic acid +4.134 9-amino-nonanoic acid [ C9 H19 N O2, overall=59.87, db=59.87, Lipid ID=LMFA01100010, METLIN ID=74863 ] 9-amino-nonanoic acid +4.134 + 173.1411 4.134 59.87 (174.1484, 3873.95)(175.1506, 937.0) FindByMolecularFeature C9 H19 N O2 1 LMFA01100010 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +1.503 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid [ C18 H34 O6, overall=47.62, db=47.62, Lipid ID=LMFA01040012, METLIN ID=74455 ] 9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +1.503 + 346.2373 1.503 47.62 (369.2279, 1211.04)(347.2428, 1623.87) FindByMolecularFeature C18 H34 O6 1 LMFA01040012 9-O-Demethyl-2alpha-hydroxyhomolycorine +1.349 9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=48.79, db=48.79, KEGG ID=C12239, METLIN ID=69386 ] 9-O-Demethyl-2alpha-hydroxyhomolycorine +1.349 + 317.127 1.349 48.79 C12239 (318.1342, 1878.17)(319.1322, 754.41) FindByMolecularFeature C17 H19 N O5 1 9-O-Demethyl-2alpha-hydroxyhomolycorine +1.591 9-O-Demethyl-2alpha-hydroxyhomolycorine [ C17 H19 N O5, overall=70.08, db=70.08, KEGG ID=C12239, METLIN ID=69386 ] 9-O-Demethyl-2alpha-hydroxyhomolycorine +1.591 + 334.1538 1.591 70.08 C12239 (335.1611, 2004.07)(336.161, 514.89) FindByMolecularFeature C17 H19 N O5 1 9Z-Octadecene-12,14-diynoic acid 9Z-Octadecene-12,14-diynoic acid [ C18 H26 O2, overall=28.34, db=28.34, METLIN ID=35328 ] 9Z-Octadecene-12,14-diynoic acid + 296.177 1.573 28.34 (297.1843, 1913.4)(298.1751, 1082.88) FindByMolecularFeature C18 H26 O2 1 A 80987 A 80987 [ C37 H43 N5 O6, overall=52.35, db=52.35, CAS ID=144141-97-9, KEGG ID=C15661, METLIN ID=71004 ] 144141-97-9 A 80987 + 653.3231 2.414 52.35 C15661 (654.3304, 872.27)(655.3292, 1089.1) FindByMolecularFeature C37 H43 N5 O6 1 Acetone cyanohydrin +6.703 Acetone cyanohydrin [ C4 H7 N O, overall=47.59, db=47.59, CAS ID=75-86-5, KEGG ID=C02659, METLIN ID=63623 ] 75-86-5 Acetone cyanohydrin +6.703 + 85.0528 6.703 47.59 C02659 (86.0601, 9160.05)(171.1126, 891.99) FindByMolecularFeature C4 H7 N O 1 Acetyl-11-keto-B-Boswellic Acid, 3- Acetyl-11-keto-B-Boswellic Acid, 3- [ C32 H48 O5, overall=50.37, db=50.37, CAS ID=67416-61-9, METLIN ID=73545 ] 67416-61-9 Acetyl-11-keto-B-Boswellic Acid, 3- + 534.3285 4.375 50.37 (535.3357, 2345.35)(536.3383, 933.61) FindByMolecularFeature C32 H48 O5 1 Acetylenic acids Acetylenic acids [ C16 H20 O2, overall=67.63, db=67.63, Lipid ID=LMFA01030706, METLIN ID=74307 ] Acetylenic acids + 266.1277 6.314 67.63 (267.135, 3566.52)(268.1451, 836.4) FindByMolecularFeature C16 H20 O2 1 LMFA01030706 Acetylpseudotropine Acetylpseudotropine [ C10 H17 N O2, overall=82.05, db=82.05, CAS ID=3423-26-5, KEGG ID=C12453, METLIN ID=64446 ] 3423-26-5 Acetylpseudotropine + 183.1256 4.663 82.05 C12453 (184.1329, 5338.02)(185.1349, 740.53) FindByMolecularFeature C10 H17 N O2 1 Acrylamide Acrylamide [ C3 H5 N O, overall=47.15, db=47.15, CAS ID=79-06-1, KEGG ID=C01659, METLIN ID=65628 ] 79-06-1 Acrylamide + 71.0369 1.882 47.15 C01659 (72.0444, 1283.14)(89.0707, 3933.53) FindByMolecularFeature C3 H5 N O 1 AG-99 +3.261 AG-99 [ C10 H8 N2 O3, overall=29.79, db=29.79, CAS ID=122520-85-8, METLIN ID=45248 ] 122520-85-8 AG-99 +3.261 + 221.0823 3.261 29.79 (222.0896, 3342.95)(223.0944, 1081.92) FindByMolecularFeature C10 H8 N2 O3 1 AL 8810 ethyl amide AL 8810 ethyl amide [ C26 H36 F N O3, overall=48.49, db=48.49, METLIN ID=45268 ] AL 8810 ethyl amide + 451.249 1.266 48.49 (452.2562, 2311.7)(453.2695, 970.81) FindByMolecularFeature C26 H36 F N O3 1 Ala Trp Ala Trp [ C14 H17 N3 O3, overall=60.84, db=60.84, METLIN ID=23921 ] Ala Trp + 292.1542 5.073 60.84 (293.1615, 2441.09)(294.1611, 693.79) FindByMolecularFeature C14 H17 N3 O3 1 Alanopine Alanopine [ C6 H11 N O4, overall=83.93, db=83.93, KEGG ID=C03210, METLIN ID=65929 ] Alanopine + 161.0692 2.462 83.93 C03210 (162.0765, 8216.31)(163.0796, 812.74) FindByMolecularFeature C6 H11 N O4 1 alpha-Methylstyrene +1.095 alpha-Methylstyrene [ C9 H10, overall=47.61, db=47.61, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene +1.095 + 118.078 1.095 47.61 C14395 (259.1438, 1157.0)(119.0855, 6184.88) FindByMolecularFeature C9 H10 1 alpha-Methylstyrene +7.186 alpha-Methylstyrene [ C9 H10, overall=65.58, db=65.58, CAS ID=98-83-9, KEGG ID=C14395, METLIN ID=70026 ] 98-83-9 alpha-Methylstyrene +7.186 + 140.0587 7.186 65.58 C14395 (141.066, 3182.36)(142.0733, 475.23) FindByMolecularFeature C9 H10 1 Amino acid(Arg-) +6.28 Amino acid(Arg-) [ C6 H14 N4 O2, overall=39.11, db=39.11, KEGG ID=C02385, METLIN ID=63425 ] Amino acid(Arg-) +6.28 + 174.1118 6.28 39.11 C02385 (175.119, 4298.46)(176.1278, 1287.86) FindByMolecularFeature C6 H14 N4 O2 1 aminocaproic acid +6.903 aminocaproic acid [ C6 H13 N O2, overall=69.14, db=69.14, CAS ID=60-32-2, KEGG ID=C02378, METLIN ID=3926 ] 60-32-2 aminocaproic acid +6.903 + 131.0946 6.903 69.14 C02378 (132.1018, 7921.84)(133.1043, 1287.08) FindByMolecularFeature C6 H13 N O2 1 Ampicilloic acid Ampicilloic acid [ C16 H21 N3 O5 S, overall=47.91, db=47.91, CAS ID=32746-94-4, METLIN ID=611 ] 32746-94-4 Ampicilloic acid + 389.1049 1.057 47.91 (390.1122, 2844.81)(391.1094, 1393.19) FindByMolecularFeature C16 H21 N3 O5 S 1 AM-toxin I +1.843 AM-toxin I [ C23 H31 N3 O6, overall=66.03, db=66.03, CAS ID=53193-10-5, KEGG ID=C16786, METLIN ID=71340 ] 53193-10-5 AM-toxin I +1.843 + 467.2045 1.843 66.03 C16786 (468.2118, 2040.54)(469.2154, 735.02) FindByMolecularFeature C23 H31 N3 O6 1 Anandamide (20:l, n-9) Anandamide (20:l, n-9) [ C22 H43 N O2, overall=61.93, db=61.93, Lipid ID=LMFA08040010, CAS ID=, METLIN ID=3722 ] Anandamide (20:l, n-9) + 353.3292 1.248 61.93 (354.3365, 2371.42)(355.3383, 936.8) FindByMolecularFeature C22 H43 N O2 1 LMFA08040010 Anhalonidine +1.574 Anhalonidine [ C12 H17 N O3, overall=36.44, db=36.44, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +1.574 + 223.1227 1.574 36.44 C16704 (224.1298, 3047.8)(447.2556, 560.02) FindByMolecularFeature C12 H17 N O3 1 Anhalonidine +2.08 Anhalonidine [ C12 H17 N O3, overall=39.23, db=39.23, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +2.08 + 223.1226 2.08 39.23 C16704 (224.1299, 2331.52)(225.1356, 641.31) FindByMolecularFeature C12 H17 N O3 1 Anhalonidine +6.218 Anhalonidine [ C12 H17 N O3, overall=53.54, db=53.54, KEGG ID=C16704, METLIN ID=71290 ] Anhalonidine +6.218 + 223.1218 6.218 53.54 C16704 (224.129, 2387.66)(225.133, 961.31) FindByMolecularFeature C12 H17 N O3 1 anteiso (4E,14-methyl-d16:1) sphingosine anteiso (4E,14-methyl-d16:1) sphingosine [ C17 H35 N O2, overall=44.11, db=44.11, Lipid ID=LMSP01080006, METLIN ID=53906 ] anteiso (4E,14-methyl-d16:1) sphingosine + 285.2666 4.328 44.11 (286.2739, 1527.61)(287.2732, 712.51) FindByMolecularFeature C17 H35 N O2 1 LMSP01080006 anteiso (4E,14-methyl-d16:1) sphingosine +1.075 anteiso (4E,14-methyl-d16:1) sphingosine [ C17 H35 N O2, overall=49.21, db=49.21, Lipid ID=LMSP01080006, METLIN ID=53906 ] anteiso (4E,14-methyl-d16:1) sphingosine +1.075 + 307.2493 1.075 49.21 (308.2566, 2833.39)(309.2507, 900.49) FindByMolecularFeature C17 H35 N O2 1 LMSP01080006 Antibiotic JI-20A Antibiotic JI-20A [ C19 H39 N5 O9, overall=46.43, db=46.43, CAS ID=51846-97-0, KEGG ID=C17704, METLIN ID=71867 ] 51846-97-0 Antibiotic JI-20A + 481.2755 2.603 46.43 C17704 (482.2828, 2448.16)(499.309, 1264.17) FindByMolecularFeature C19 H39 N5 O9 1 Antimony tartrate Antimony tartrate [ C8 H6 O12 Sb2, overall=40.23, db=40.23, CAS ID=28300-74-5, KEGG ID=C11340, METLIN ID=69003 ] 28300-74-5 Antimony tartrate + 552.8235 6.626 40.23 C11340 (553.8307, 1522.8)(554.8347, 645.09) FindByMolecularFeature C8 H6 O12 Sb2 1 Arborinine +1.935 Arborinine [ C16 H15 N O4, overall=65.39, db=65.39, CAS ID=5489-57-6, KEGG ID=C10643, METLIN ID=68458 ] 5489-57-6 Arborinine +1.935 + 302.127 1.935 65.39 C10643 (303.1343, 3571.31)(304.1335, 983.4)(305.1419, 570.03) FindByMolecularFeature C16 H15 N O4 1 Arctiopicrin Arctiopicrin [ C19 H26 O6, overall=59.34, db=59.34, CAS ID=19889-01-1, KEGG ID=C09297, METLIN ID=67583 ] 19889-01-1 Arctiopicrin + 350.1726 1.856 59.34 C09297 (351.1799, 2248.87)(352.1838, 1137.48) FindByMolecularFeature C19 H26 O6 1 Arecaidine Arecaidine [ C7 H11 N O2, overall=58.01, db=58.01, CAS ID=499-04-7, KEGG ID=C10128, METLIN ID=68136 ] 499-04-7 Arecaidine + 158.1056 7.282 58.01 C10128 (159.1128, 6904.35)(160.1095, 1173.53) FindByMolecularFeature C7 H11 N O2 1 Arg Gly Cys Arg Gly Cys [ C11 H22 N6 O4 S, overall=49.13, db=49.13, METLIN ID=22759 ] Arg Gly Cys + 334.1421 1.495 49.13 (335.1494, 2015.78)(336.1489, 1064.32) FindByMolecularFeature C11 H22 N6 O4 S 1 Arg Leu Arg Arg Leu Arg [ C18 H37 N9 O4, overall=34.60, db=34.60, METLIN ID=21887 ] Arg Leu Arg + 443.2966 1.404 34.6 (466.2818, 691.19)(444.3045, 1182.5)(445.2982, 667.76) FindByMolecularFeature C18 H37 N9 O4 1 Arg Leu Ile Arg Leu Ile [ C18 H36 N6 O4, overall=25.33, db=25.33, METLIN ID=17950 ] Arg Leu Ile + 400.2831 1.047 25.33 (401.2904, 833.54)(418.317, 2127.94) FindByMolecularFeature C18 H36 N6 O4 1 Arg Phe Arg Phe [ C15 H23 N5 O3, overall=39.16, db=39.16, METLIN ID=23811 ] Arg Phe + 321.1791 1.092 39.16 (322.1864, 2804.68)(323.1854, 1213.83) FindByMolecularFeature C15 H23 N5 O3 1 Arg Pro Arg Arg Pro Arg [ C17 H33 N9 O4, overall=59.08, db=59.08, METLIN ID=18663 ] Arg Pro Arg + 427.269 1.428 59.08 (428.2763, 1017.67)(429.2678, 535.16)(430.2783, 763.64) FindByMolecularFeature C17 H33 N9 O4 1 Arg Pro Gly Arg Pro Gly [ C13 H24 N6 O4, overall=61.91, db=61.91, METLIN ID=23292 ] Arg Pro Gly + 345.2152 1.089 61.91 (346.2224, 1611.16)(347.2251, 960.2)(348.2186, 1330.17) FindByMolecularFeature C13 H24 N6 O4 1 Asp Ala His Asp Ala His [ C13 H19 N5 O6, overall=49.15, db=49.15, METLIN ID=21847 ] Asp Ala His + 341.133 3.771 49.15 (342.1403, 1791.59)(343.1472, 802.66) FindByMolecularFeature C13 H19 N5 O6 1 Asp Ala His +3.404 Asp Ala His [ C13 H19 N5 O6, overall=61.34, db=61.34, METLIN ID=21847 ] Asp Ala His +3.404 + 341.1327 3.404 61.34 (342.14, 3148.04)(343.1479, 818.55) FindByMolecularFeature C13 H19 N5 O6 1 Athamantin Athamantin [ C24 H30 O7, overall=44.89, db=44.89, CAS ID=1892-56-4, KEGG ID=C09123, METLIN ID=67446 ] 1892-56-4 Athamantin + 430.2002 1.122 44.89 C09123 (431.2075, 2774.46)(448.2337, 580.34) FindByMolecularFeature C24 H30 O7 1 Atracurium (Quaternary monoacrylate) Atracurium (Quaternary monoacrylate) [ C32 H44 N O8, overall=50.67, db=50.67, CAS ID=86293-35-8, METLIN ID=1158 ] 86293-35-8 Atracurium (Quaternary monoacrylate) + 547.3212 1.507 50.67 (570.3103, 3803.04)(571.3147, 1301.16)(548.3288, 825.33) FindByMolecularFeature C32 H44 N O8 1 Atropine Atropine [ C17 H23 N O3, overall=69.49, db=69.49, CAS ID=51-55-8, KEGG ID=C01479, METLIN ID=1163 ] 51-55-8 Atropine + 289.1682 4.539 69.49 C01479 (290.1755, 3309.9)(291.1784, 985.15) FindByMolecularFeature C17 H23 N O3 1 Avermectin A1a monosaccharide +1.681 Avermectin A1a monosaccharide [ C42 H62 O11, overall=87.51, db=87.51, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +1.681 + 759.4548 1.681 87.51 C11982 (760.4621, 8584.33)(761.466, 3270.64)(762.4695, 1452.63) FindByMolecularFeature C42 H62 O11 1 Avermectin A1a monosaccharide +1.798 Avermectin A1a monosaccharide [ C42 H62 O11, overall=95.22, db=95.22, CAS ID=, KEGG ID=C11982, METLIN ID=63693 ] Avermectin A1a monosaccharide +1.798 + 759.4557 1.798 95.22 C11982 (760.463, 9075.23)(761.465, 4523.33)(762.4684, 1449.07) FindByMolecularFeature C42 H62 O11 1 Avermectin A2a Avermectin A2a [ C49 H76 O15, overall=60.46, db=60.46, Lipid ID=LMPK04000023, KEGG ID=C11976, METLIN ID=40987 ] Avermectin A2a + 926.501 1.089 60.46 C11976 (927.5082, 3149.43)(928.5132, 1725.03) FindByMolecularFeature C49 H76 O15 1 LMPK04000023 Axisothiocyanate 3 +7.993 Axisothiocyanate 3 [ C16 H25 N S, overall=91.66, db=91.66, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ] 59633-81-7 Axisothiocyanate 3 +7.993 + 285.1513 7.993 91.66 C17007 (286.1586, 8752.81)(287.1619, 1500.3)(288.158, 667.52) FindByMolecularFeature C16 H25 N S 1 Axisothiocyanate 3 +8.046 Axisothiocyanate 3 [ C16 H25 N S, overall=83.53, db=83.53, CAS ID=59633-81-7, KEGG ID=C17007, METLIN ID=71497 ] 59633-81-7 Axisothiocyanate 3 +8.046 + 285.1508 8.046 83.53 C17007 (286.1581, 12143.57)(287.1609, 1803.48)(288.1602, 589.63) FindByMolecularFeature C16 H25 N S 1 Baptifoline Baptifoline [ C15 H20 N2 O2, overall=58.97, db=58.97, CAS ID=732-50-3, KEGG ID=C10755, METLIN ID=68552 ] 732-50-3 Baptifoline + 260.1524 4.432 58.97 C10755 (261.1596, 2946.25)(262.1642, 1036.12) FindByMolecularFeature C15 H20 N2 O2 1 Barbital +6.54 Barbital [ C8 H12 N2 O3, overall=45.26, db=45.26, CAS ID=57-44-3, METLIN ID=492 ] 57-44-3 Barbital +6.54 + 184.0866 6.54 45.26 (185.095, 1776.85)(202.1193, 3589.97) FindByMolecularFeature C8 H12 N2 O3 1 Barbital +7.186 Barbital [ C8 H12 N2 O3, overall=79.18, db=79.18, CAS ID=57-44-3, METLIN ID=492 ] 57-44-3 Barbital +7.186 + 184.0851 7.186 79.18 (185.0923, 6556.91)(186.0958, 965.42) FindByMolecularFeature C8 H12 N2 O3 1 BAY-60-7550 BAY-60-7550 [ C27 H32 N4 O4, overall=77.38, db=77.38, CAS ID=439083-90-6, METLIN ID=45308 ] 439083-90-6 BAY-60-7550 + 493.2687 1.358 77.38 (494.276, 3012.44)(495.2811, 903.82) FindByMolecularFeature C27 H32 N4 O4 1 Bellendine +6.342 Bellendine [ C12 H15 N O2, overall=52.32, db=52.32, CAS ID=32152-73-1, KEGG ID=C10846, METLIN ID=68626 ] 32152-73-1 Bellendine +6.342 + 205.1113 6.342 52.32 C10846 (206.1185, 1990.86)(207.118, 638.63) FindByMolecularFeature C12 H15 N O2 1 Benzoylagmatine +1.195 Benzoylagmatine [ C12 H18 N4 O, overall=24.65, db=24.65, KEGG ID=C02253, METLIN ID=65739 ] Benzoylagmatine +1.195 + 251.1733 1.195 24.65 C02253 (252.1792, 1333.18)(269.2092, 1072.7)(270.2099, 639.58)(271.1969, 1141.17) FindByMolecularFeature C12 H18 N4 O 1 Benzoylagmatine +9.124 Benzoylagmatine [ C12 H18 N4 O, overall=47.73, db=47.73, KEGG ID=C02253, METLIN ID=65739 ] Benzoylagmatine +9.124 + 251.1718 9.124 47.73 C02253 (252.1791, 3313.24)(253.185, 811.3) FindByMolecularFeature C12 H18 N4 O 1 Benzphetamine Benzphetamine [ C17 H21 N, overall=45.70, db=45.70, CAS ID=156-08-1, KEGG ID=C07538, METLIN ID=66673 ] 156-08-1 Benzphetamine + 239.1661 1.341 45.7 C07538 (240.174, 2160.8)(479.3362, 1265.22) FindByMolecularFeature C17 H21 N 1 benzylazanium benzylazanium [ C7 H9 N, overall=60.10, db=60.10, CAS ID=100-46-9, KEGG ID=C15562, METLIN ID=24056 ] 100-46-9 benzylazanium + 107.0733 5.338 60.1 C15562 (108.0806, 5827.33)(109.0831, 1407.44) FindByMolecularFeature C7 H9 N 1 Benzylsuccinate Benzylsuccinate [ C11 H12 O4, overall=46.81, db=46.81, KEGG ID=C09816, METLIN ID=67953 ] Benzylsuccinate + 208.0745 1.312 46.81 C09816 (209.0833, 2514.75)(226.1078, 7490.67) FindByMolecularFeature C11 H12 O4 1 Berbamunine +2.626 Berbamunine [ C36 H40 N2 O6, overall=52.39, db=52.39, CAS ID=485-18-7, KEGG ID=C05177, METLIN ID=64382 ] 485-18-7 Berbamunine +2.626 + 618.2704 2.626 52.39 C05177 (619.2777, 1179.54)(620.2824, 819.48)(621.2917, 851.45) FindByMolecularFeature C36 H40 N2 O6 1 Bestatin +3.431 Bestatin [ C16 H24 N2 O4, overall=76.41, db=76.41, CAS ID=65391-42-6, KEGG ID=C00732, METLIN ID=63060 ] 65391-42-6 Bestatin +3.431 + 308.1741 3.431 76.41 C00732 (309.1813, 3935.48)(310.1832, 959.89) FindByMolecularFeature C16 H24 N2 O4 1 beta-D-Gentiobiosyl crocetin beta-D-Gentiobiosyl crocetin [ C32 H44 O14, overall=56.86, db=56.86, KEGG ID=C19869, METLIN ID=73402 ] beta-D-Gentiobiosyl crocetin + 652.2738 1.368 56.86 C19869 (653.2811, 1704.1)(654.2857, 1117.34) FindByMolecularFeature C32 H44 O14 1 Bifenazate +2.0 Bifenazate [ C17 H20 N2 O3, overall=76.77, db=76.77, CAS ID=149877-41-8, KEGG ID=C18589, METLIN ID=72390 ] 149877-41-8 Bifenazate +2.0 + 300.1477 2 76.77 C18589 (301.155, 4501.36)(302.1579, 564.11) FindByMolecularFeature C17 H20 N2 O3 1 Biopterin Biopterin [ C9 H11 N5 O3, overall=70.63, db=70.63, CAS ID=22150-76-1, KEGG ID=C06313, METLIN ID=247, HMP ID=HMDB00468 ] 22150-76-1 Biopterin + 237.0868 3.368 70.63 C06313 (238.0941, 6330.4)(239.0985, 1109.67) FindByMolecularFeature C9 H11 N5 O3 1 HMDB00468 Bis(glycerophospho)-glycerol Bis(glycerophospho)-glycerol [ C9 H22 O13 P2, overall=43.05, db=43.05, KEGG ID=C03853, METLIN ID=66064 ] Bis(glycerophospho)-glycerol + 417.0787 3.59 43.05 C03853 (418.0859, 1687.49)(419.0851, 420.39) FindByMolecularFeature C9 H22 O13 P2 1 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +1.408 Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe [ C33 H44 N4 O7, overall=61.08, db=61.08, METLIN ID=65475 ] Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +1.408 + 608.319 1.408 61.08 (609.3263, 2642.6)(610.332, 1261.97) FindByMolecularFeature C33 H44 N4 O7 1 butalbital +3.475 butalbital [ C11 H16 N2 O3, overall=52.38, db=52.38, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +3.475 + 224.1166 3.475 52.38 (225.1239, 2812.15)(226.1218, 785.53) FindByMolecularFeature C11 H16 N2 O3 1 butalbital +4.157 butalbital [ C11 H16 N2 O3, overall=71.39, db=71.39, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +4.157 + 224.1165 4.157 71.39 (225.1238, 4220.12)(226.1263, 918.95) FindByMolecularFeature C11 H16 N2 O3 1 butalbital +6.476 butalbital [ C11 H16 N2 O3, overall=66.28, db=66.28, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +6.476 + 224.1174 6.476 66.28 (247.1088, 790.12)(225.1244, 4352.42)(226.1213, 878.8) FindByMolecularFeature C11 H16 N2 O3 1 butalbital +6.48 butalbital [ C11 H16 N2 O3, overall=69.22, db=69.22, CAS ID=77-26-9, METLIN ID=3941 ] 77-26-9 butalbital +6.48 + 202.1331 6.48 69.22 (225.1236, 5648.91)(226.1228, 1063.35)(203.1391, 5403.38) FindByMolecularFeature C11 H16 N2 O3 1 Butopyronoxyl +1.1 Butopyronoxyl [ C12 H18 O4, overall=57.95, db=57.95, CAS ID=532-34-3, KEGG ID=C19142, METLIN ID=72883 ] 532-34-3 Butopyronoxyl +1.1 + 243.1474 1.1 57.95 C19142 (244.1547, 2731.12)(245.1514, 639.69) FindByMolecularFeature C12 H18 O4 1 BW 723C86 BW 723C86 [ C16 H18 N2 O S, overall=48.95, db=48.95, CAS ID=160521-72-2, METLIN ID=64854 ] 160521-72-2 BW 723C86 + 286.1173 3.169 48.95 (287.1245, 2030.89)(288.1187, 854.24) FindByMolecularFeature C16 H18 N2 O S 1 BW 723C86 +6.46 BW 723C86 [ C16 H18 N2 O S, overall=20.16, db=20.16, CAS ID=160521-72-2, METLIN ID=64854 ] 160521-72-2 BW 723C86 +6.46 + 286.1167 6.46 20.16 (309.108, 627.04)(287.1246, 1781.47)(573.2371, 917.27) FindByMolecularFeature C16 H18 N2 O S 1 C10 Cl N O9 S5 [ C10 Cl N O9 S5, overall=23.72, db=0.00, mfg=47.44 ] C10 Cl N O9 S5 + 472.7861 6.315 23.72 (473.7935, 7426.42)(946.5787, 2367.57)(947.5797, 1222.98) FindByMolecularFeature C10 Cl N O9 S5 1 C10 H13 N4 O3 [ C10 H13 N4 O3, overall=34.48, db=0.00, mfg=68.96 ] C10 H13 N4 O3 + 237.0996 6.24 34.48 (238.1086, 2995.01)(239.1091, 900.1)(255.133, 4544.41)(256.1355, 1057.37) FindByMolecularFeature C10 H13 N4 O3 1 C10 H17 N5 O3 +2.872 [ C10 H17 N5 O3, overall=41.52, db=0.00, mfg=83.03 ] C10 H17 N5 O3 +2.872 + 255.1325 2.872 41.52 (256.1398, 15264.1)(257.1418, 2361.12) FindByMolecularFeature C10 H17 N5 O3 1 C10 H19 N O S [ C10 H19 N O S, overall=23.70, db=0.00, mfg=47.40 ] C10 H19 N O S + 201.1188 1.548 23.7 (202.1258, 3940.17)(403.2482, 744.61) FindByMolecularFeature C10 H19 N O S 1 C10 H19 N O2 S5 [ C10 H19 N O2 S5, overall=23.81, db=0.00, mfg=47.61 ] C10 H19 N O2 S5 + 345.0017 7.784 23.81 (367.9911, 1369.02)(346.0089, 4330.89) FindByMolecularFeature C10 H19 N O2 S5 1 C10 H20 N5 O2 [ C10 H20 N5 O2, overall=23.43, db=0.00, mfg=46.87 ] C10 H20 N5 O2 + 242.1618 6.829 23.43 (265.1488, 697.66)(243.1694, 1967.96) FindByMolecularFeature C10 H20 N5 O2 1 C10 H22 N7 O S [ C10 H22 N7 O S, overall=33.57, db=0.00, mfg=67.15 ] C10 H22 N7 O S + 288.1614 1.086 33.57 (289.1669, 1311.46)(306.1956, 3699.88)(307.1868, 403.79) FindByMolecularFeature C10 H22 N7 O S 1 C10 H24 Cl N3 O2 S [ C10 H24 Cl N3 O2 S, overall=23.81, db=0.00, mfg=47.62 ] C10 H24 Cl N3 O2 S + 285.1241 1.212 23.81 (308.117, 560.01)(286.1313, 23547.54)(571.2558, 706.63) FindByMolecularFeature C10 H24 Cl N3 O2 S 1 C10 H24 N4 O S [ C10 H24 N4 O S, overall=23.55, db=0.00, mfg=47.09 ] C10 H24 N4 O S + 248.166 1.278 23.55 (271.1538, 1015.99)(249.174, 4449.36) FindByMolecularFeature C10 H24 N4 O S 1 C10 H26 N6 S [ C10 H26 N6 S, overall=23.81, db=0.00, mfg=47.61 ] C10 H26 N6 S + 262.1966 1.107 23.81 (285.1867, 1202.31)(263.2012, 904.12) FindByMolecularFeature C10 H26 N6 S 1 C11 H10 N4 O [ C11 H10 N4 O, overall=23.79, db=0.00, mfg=47.59 ] C11 H10 N4 O + 214.0848 1.853 23.79 (215.092, 4205.97)(232.1192, 916.03) FindByMolecularFeature C11 H10 N4 O 1 C11 H18 N2 O2 [ C11 H18 N2 O2, overall=23.81, db=0.00, mfg=47.62 ] C11 H18 N2 O2 + 210.1361 6.058 23.81 (233.1225, 1040.02)(211.1441, 2439.79) FindByMolecularFeature C11 H18 N2 O2 1 C11 H18 O3 [ C11 H18 O3, overall=22.86, db=0.00, mfg=45.72 ] C11 H18 O3 + 198.1265 1.251 22.86 (419.2435, 830.75)(199.1335, 1029.27)(397.2601, 1062.43) FindByMolecularFeature C11 H18 O3 1 C11 H19 N5 [ C11 H19 N5, overall=39.47, db=0.00, mfg=78.95 ] C11 H19 N5 + 221.164 5.434 39.47 (222.1713, 4345.23)(223.1733, 860.72) FindByMolecularFeature C11 H19 N5 1 C11 H20 N7 [ C11 H20 N7, overall=32.82, db=0.00, mfg=65.63 ] C11 H20 N7 + 250.1783 1.294 32.82 (251.1855, 7252.21)(252.1889, 1908.97) FindByMolecularFeature C11 H20 N7 1 C11 H23 N4 O2 S2 [ C11 H23 N4 O2 S2, overall=23.81, db=0.00, mfg=47.62 ] C11 H23 N4 O2 S2 + 307.1267 6.534 23.81 (330.1165, 1530.54)(308.1335, 1149.48) FindByMolecularFeature C11 H23 N4 O2 S2 1 C11 H24 N2 O2 [ C11 H24 N2 O2, overall=21.51, db=0.00, mfg=43.01 ] C11 H24 N2 O2 + 216.1814 1.304 21.51 (217.1886, 4554.98)(218.1925, 1306.66) FindByMolecularFeature C11 H24 N2 O2 1 C11 H24 N8 [ C11 H24 N8, overall=23.73, db=0.00, mfg=47.45 ] C11 H24 N8 + 268.2119 1.172 23.73 (291.2014, 3386.49)(269.2186, 1208.89) FindByMolecularFeature C11 H24 N8 1 C11 H32 N14 O [ C11 H32 N14 O, overall=37.96, db=0.00, mfg=75.92 ] C11 H32 N14 O + 376.2873 1.148 37.96 (377.2946, 5664.85)(378.2959, 1330.02) FindByMolecularFeature C11 H32 N14 O 1 C12 H14 N3 [ C12 H14 N3, overall=23.66, db=0.00, mfg=47.32 ] C12 H14 N3 + 200.1175 1.376 23.66 (201.1258, 1007.73)(401.2412, 1433.04) FindByMolecularFeature C12 H14 N3 1 C12 H14 N6 O [ C12 H14 N6 O, overall=23.78, db=0.00, mfg=47.56 ] C12 H14 N6 O + 258.1222 2.911 23.78 (281.112, 948.0)(259.1293, 1678.21)(260.134, 676.52)(261.1268, 507.78) FindByMolecularFeature C12 H14 N6 O 1 C12 H18 N3 O3 [ C12 H18 N3 O3, overall=23.72, db=0.00, mfg=47.44 ] C12 H18 N3 O3 + 252.1336 1.347 23.72 (527.2544, 1148.02)(253.1423, 917.9) FindByMolecularFeature C12 H18 N3 O3 1 C12 H23 N7 [ C12 H23 N7, overall=23.81, db=0.00, mfg=47.62 ] C12 H23 N7 + 265.2021 1.131 23.81 (266.211, 902.06)(531.4103, 2377.12) FindByMolecularFeature C12 H23 N7 1 C12 H25 Cl N2 [ C12 H25 Cl N2, overall=23.68, db=0.00, mfg=47.36 ] C12 H25 Cl N2 + 232.1704 1.572 23.68 (255.1601, 8806.71)(233.1753, 1961.53) FindByMolecularFeature C12 H25 Cl N2 1 C12 H25 N8 O3 [ C12 H25 N8 O3, overall=42.83, db=0.00, mfg=85.66 ] C12 H25 N8 O3 + 329.2055 3.448 42.83 (330.2128, 3347.0)(331.2145, 528.64) FindByMolecularFeature C12 H25 N8 O3 1 C12 H27 Cl N S2 [ C12 H27 Cl N S2, overall=23.81, db=0.00, mfg=47.62 ] C12 H27 Cl N S2 + 284.1275 1.462 23.81 (285.1349, 1186.44)(302.1612, 1194.45) FindByMolecularFeature C12 H27 Cl N S2 1 C12 H28 N O2 S [ C12 H28 N O2 S, overall=23.80, db=0.00, mfg=47.61 ] C12 H28 N O2 S + 250.1848 1.088 23.8 (251.1914, 980.46)(518.4049, 1296.28) FindByMolecularFeature C12 H28 N O2 S 1 C13 H N2 O2 S4 [ C13 H N2 O2 S4, overall=23.81, db=0.00, mfg=47.62 ] C13 H N2 O2 S4 + 344.8918 5.863 23.81 (345.8972, 736.3)(362.9259, 3058.49) FindByMolecularFeature C13 H N2 O2 S4 1 C13 H18 [ C13 H18, overall=23.81, db=0.00, mfg=47.62 ] C13 H18 + 174.1422 1.23 23.81 (175.1481, 1721.97)(349.294, 2535.83)(350.2989, 1008.56) FindByMolecularFeature C13 H18 1 C13 H18 N6 O4 [ C13 H18 N6 O4, overall=39.98, db=0.00, mfg=79.96 ] C13 H18 N6 O4 + 322.138 7.496 39.98 (323.1453, 3010.03)(324.1503, 508.46) FindByMolecularFeature C13 H18 N6 O4 1 C13 H19 Cl N10 [ C13 H19 Cl N10, overall=23.80, db=0.00, mfg=47.59 ] C13 H19 Cl N10 + 350.1493 1.138 23.8 (351.1572, 1841.59)(368.182, 1306.74) FindByMolecularFeature C13 H19 Cl N10 1 C13 H21 N5 O2 [ C13 H21 N5 O2, overall=23.81, db=0.00, mfg=47.62 ] C13 H21 N5 O2 + 279.1701 1.123 23.81 (280.1768, 1326.96)(297.2046, 1224.68) FindByMolecularFeature C13 H21 N5 O2 1 C13 H22 N2 S [ C13 H22 N2 S, overall=26.44, db=0.00, mfg=52.88 ] C13 H22 N2 S + 238.1514 1.186 26.44 (239.1588, 3093.2)(240.1572, 955.54)(477.309, 1831.64)(478.3186, 936.76) FindByMolecularFeature C13 H22 N2 S 1 C13 H33 N4 O3 [ C13 H33 N4 O3, overall=28.02, db=0.00, mfg=56.04 ] C13 H33 N4 O3 + 293.256 1.185 28.02 (294.2633, 3179.79)(295.263, 1005.39) FindByMolecularFeature C13 H33 N4 O3 1 C14 H20 N8 O8 [ C14 H20 N8 O8, overall=41.18, db=0.00, mfg=82.36 ] C14 H20 N8 O8 + 428.1401 6.238 41.18 (451.1304, 1732.64)(429.1473, 21421.37)(430.1509, 4287.45) FindByMolecularFeature C14 H20 N8 O8 1 C14 H24 O4 [ C14 H24 O4, overall=23.80, db=0.00, mfg=47.59 ] C14 H24 O4 + 256.1682 1.179 23.8 (257.1759, 1955.03)(274.2012, 1173.44) FindByMolecularFeature C14 H24 O4 1 C14 H25 O10 [ C14 H25 O10, overall=23.81, db=0.00, mfg=47.62 ] C14 H25 O10 + 353.1447 6.264 23.81 (376.134, 762.97)(354.1519, 2981.95) FindByMolecularFeature C14 H25 O10 1 C14 H29 N O3 [ C14 H29 N O3, overall=23.52, db=0.00, mfg=47.05 ] C14 H29 N O3 + 259.2151 1.174 23.52 (282.2045, 1081.9)(260.2224, 1885.02) FindByMolecularFeature C14 H29 N O3 1 C14 H29 N2 O2 S [ C14 H29 N2 O2 S, overall=23.80, db=0.00, mfg=47.61 ] C14 H29 N2 O2 S + 289.1949 1.083 23.8 (312.1843, 765.2)(290.2022, 2964.38) FindByMolecularFeature C14 H29 N2 O2 S 1 C14 H29 N3 O2 [ C14 H29 N3 O2, overall=42.14, db=0.00, mfg=84.27 ] C14 H29 N3 O2 + 271.2259 5.855 42.14 (272.2332, 4173.85)(273.2366, 818.98) FindByMolecularFeature C14 H29 N3 O2 1 C14 H29 N4 O3 [ C14 H29 N4 O3, overall=23.71, db=0.00, mfg=47.41 ] C14 H29 N4 O3 + 301.2259 1.069 23.71 (324.2162, 1766.11)(302.231, 1339.15) FindByMolecularFeature C14 H29 N4 O3 1 C14 H31 Cl N2 [ C14 H31 Cl N2, overall=23.80, db=0.00, mfg=47.61 ] C14 H31 Cl N2 + 262.2179 1.276 23.8 (285.2075, 1149.98)(263.2248, 1633.33) FindByMolecularFeature C14 H31 Cl N2 1 C14 H35 N11 O6 [ C14 H35 N11 O6, overall=39.11, db=0.00, mfg=78.22 ] C14 H35 N11 O6 + 453.2769 7.2 39.11 (454.2842, 4026.2)(455.2898, 763.83) FindByMolecularFeature C14 H35 N11 O6 1 C15 H17 Cl N [ C15 H17 Cl N, overall=23.81, db=0.00, mfg=47.62 ] C15 H17 Cl N + 246.1065 1.08 23.81 (247.1144, 1197.05)(493.2172, 1065.32) FindByMolecularFeature C15 H17 Cl N 1 C15 H23 N O9 [ C15 H23 N O9, overall=23.81, db=0.00, mfg=47.62 ] C15 H23 N O9 + 361.1377 3.751 23.81 (384.1265, 924.31)(362.1453, 1091.89) FindByMolecularFeature C15 H23 N O9 1 C15 H23 N5 O [ C15 H23 N5 O, overall=31.83, db=0.00, mfg=63.66 ] C15 H23 N5 O + 289.1899 1.279 31.83 (290.1972, 4398.76)(291.1989, 1394.39) FindByMolecularFeature C15 H23 N5 O 1 C15 H24 N2 O4 [ C15 H24 N2 O4, overall=41.02, db=0.00, mfg=82.05 ] C15 H24 N2 O4 + 296.1737 6.645 41.02 (319.1649, 876.0)(297.1808, 6733.41)(298.1837, 1440.2) FindByMolecularFeature C15 H24 N2 O4 1 C15 H29 N4 O3 [ C15 H29 N4 O3, overall=23.57, db=0.00, mfg=47.15 ] C15 H29 N4 O3 + 313.2239 1.125 23.57 (336.2128, 1334.03)(314.2322, 1301.51) FindByMolecularFeature C15 H29 N4 O3 1 C15 H30 Cl N3 O [ C15 H30 Cl N3 O, overall=23.81, db=0.00, mfg=47.62 ] C15 H30 Cl N3 O + 303.2079 1.084 23.81 (326.198, 883.76)(304.215, 2063.63) FindByMolecularFeature C15 H30 Cl N3 O 1 C15 H31 O8 [ C15 H31 O8, overall=35.76, db=0.00, mfg=71.51 ] C15 H31 O8 + 339.2021 5.386 35.76 (340.2096, 1298.89)(357.2359, 27365.19)(358.2384, 2406.71) FindByMolecularFeature C15 H31 O8 1 C15 H32 N2 O [ C15 H32 N2 O, overall=36.91, db=0.00, mfg=73.82 ] C15 H32 N2 O + 256.2515 5.204 36.91 (257.2588, 2542.75)(258.2633, 625.38) FindByMolecularFeature C15 H32 N2 O 1 C15 H34 N3 O3 +1.114 [ C15 H34 N3 O3, overall=23.81, db=0.00, mfg=47.61 ] C15 H34 N3 O3 +1.114 + 304.258 1.114 23.81 (305.2634, 1279.15)(322.2938, 1239.19) FindByMolecularFeature C15 H34 N3 O3 1 C16 H15 N3 [ C16 H15 N3, overall=23.80, db=0.00, mfg=47.60 ] C16 H15 N3 + 249.128 1.715 23.8 (250.1338, 2182.76)(267.1624, 4680.62) FindByMolecularFeature C16 H15 N3 1 C16 H18 [ C16 H18, overall=38.55, db=0.00, mfg=77.09 ] C16 H18 + 210.1414 3.032 38.55 (211.1487, 4258.71)(212.154, 849.48) FindByMolecularFeature C16 H18 1 C16 H23 Cl N O [ C16 H23 Cl N O, overall=23.79, db=0.00, mfg=47.59 ] C16 H23 Cl N O + 280.146 1.691 23.79 (303.1345, 1009.66)(281.154, 1577.56) FindByMolecularFeature C16 H23 Cl N O 1 C16 H27 N3 O2 [ C16 H27 N3 O2, overall=28.22, db=0.00, mfg=56.43 ] C16 H27 N3 O2 + 293.2092 8.112 28.22 (316.1972, 702.14)(294.2167, 1933.38)(295.2227, 676.34) FindByMolecularFeature C16 H27 N3 O2 1 C16 H29 O S [ C16 H29 O S, overall=23.57, db=0.00, mfg=47.13 ] C16 H29 O S + 269.1959 1.095 23.57 (292.1835, 1679.39)(270.2055, 1495.54) FindByMolecularFeature C16 H29 O S 1 C16 H30 N5 [ C16 H30 N5, overall=23.74, db=0.00, mfg=47.47 ] C16 H30 N5 + 292.2506 1.188 23.74 (293.2576, 1156.92)(310.2845, 1333.24) FindByMolecularFeature C16 H30 N5 1 C16 H31 N2 O2 +9.27 [ C16 H31 N2 O2, overall=39.84, db=0.00, mfg=79.67 ] C16 H31 N2 O2 +9.27 + 283.2391 9.27 39.84 (284.2464, 16333.56)(285.2515, 2834.77) FindByMolecularFeature C16 H31 N2 O2 1 C16 H33 N8 [ C16 H33 N8, overall=31.42, db=0.00, mfg=62.84 ] C16 H33 N8 + 337.2825 1.243 31.42 (338.2897, 2434.2)(339.2914, 873.86) FindByMolecularFeature C16 H33 N8 1 C16 H35 N11 O4 [ C16 H35 N11 O4, overall=41.81, db=0.00, mfg=83.63 ] C16 H35 N11 O4 + 445.2879 3.547 41.81 (446.2952, 3724.87)(447.2964, 764.9) FindByMolecularFeature C16 H35 N11 O4 1 C16 H42 Cl N9 [ C16 H42 Cl N9, overall=37.21, db=0.00, mfg=74.43 ] C16 H42 Cl N9 + 395.3249 1.326 37.21 (396.3322, 2826.92)(397.3354, 843.02)(398.328, 655.92) FindByMolecularFeature C16 H42 Cl N9 1 C16 H42 N15 O7 +7.799 [ C16 H42 N15 O7, overall=30.47, db=0.00, mfg=60.94 ] C16 H42 N15 O7 +7.799 + 556.3391 7.799 30.47 (557.3464, 10147.54)(558.3489, 646.79) FindByMolecularFeature C16 H42 N15 O7 1 C16 H8 O3 [ C16 H8 O3, overall=23.81, db=0.00, mfg=47.61 ] C16 H8 O3 + 248.0471 2.742 23.81 (271.0366, 766.93)(249.0543, 3496.01) FindByMolecularFeature C16 H8 O3 1 C17 H27 Cl N2 O3 S [ C17 H27 Cl N2 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C17 H27 Cl N2 O3 S + 374.1433 2.804 23.81 (397.1327, 1412.38)(375.1504, 1027.19) FindByMolecularFeature C17 H27 Cl N2 O3 S 1 C17 H3 N3 O6 [ C17 H3 N3 O6, overall=41.26, db=0.00, mfg=82.53 ] C17 H3 N3 O6 + 345.002 7.752 41.26 (346.0093, 3929.75)(347.0137, 807.5) FindByMolecularFeature C17 H3 N3 O6 1 C17 H33 N11 [ C17 H33 N11, overall=32.34, db=0.00, mfg=64.67 ] C17 H33 N11 + 391.2916 1.378 32.34 (392.2988, 2205.5)(393.2999, 784.8) FindByMolecularFeature C17 H33 N11 1 C17 H34 N19 O [ C17 H34 N19 O, overall=41.29, db=0.00, mfg=82.58 ] C17 H34 N19 O + 520.3199 3.401 41.29 (521.3272, 3926.61)(522.3297, 901.42) FindByMolecularFeature C17 H34 N19 O 1 C17 H37 N +4.027 [ C17 H37 N, overall=43.34, db=0.00, mfg=86.69 ] C17 H37 N +4.027 + 255.2928 4.027 43.34 (256.3001, 4104.64)(257.3036, 756.17) FindByMolecularFeature C17 H37 N 1 C17 H38 N17 O5 [ C17 H38 N17 O5, overall=37.60, db=0.00, mfg=75.20 ] C17 H38 N17 O5 + 560.3227 4.238 37.6 (561.33, 3765.78)(562.3347, 1064.85) FindByMolecularFeature C17 H38 N17 O5 1 C17 H42 Cl N15 [ C17 H42 Cl N15, overall=36.53, db=0.00, mfg=73.07 ] C17 H42 Cl N15 + 491.3449 1.109 36.53 (492.3521, 1646.52)(493.3501, 457.99)(494.3476, 757.04) FindByMolecularFeature C17 H42 Cl N15 1 C17 H42 Cl2 N9 +1.685 [ C17 H42 Cl2 N9, overall=23.81, db=0.00, mfg=47.61 ] C17 H42 Cl2 N9 +1.685 + 442.2921 1.685 23.81 (465.2833, 1137.0)(443.2984, 1201.21) FindByMolecularFeature C17 H42 Cl2 N9 1 C17 H42 N12 O2 S [ C17 H42 N12 O2 S, overall=31.39, db=0.00, mfg=62.78 ] C17 H42 N12 O2 S + 478.3278 1.251 31.39 (479.335, 3398.02)(480.3399, 495.04) FindByMolecularFeature C17 H42 N12 O2 S 1 C17 H45 Cl N9 S2 [ C17 H45 Cl N9 S2, overall=23.77, db=0.00, mfg=47.54 ] C17 H45 Cl N9 S2 + 474.2968 1.335 23.77 (475.3052, 1621.22)(476.3111, 1101.85)(492.3268, 686.56) FindByMolecularFeature C17 H45 Cl N9 S2 1 C18 H37 N8 O [ C18 H37 N8 O, overall=42.49, db=0.00, mfg=84.97 ] C18 H37 N8 O + 381.309 1.34 42.49 (382.3163, 4162.93)(383.3186, 849.19) FindByMolecularFeature C18 H37 N8 O 1 C18 H49 N14 O7 S [ C18 H49 N14 O7 S, overall=42.04, db=0.00, mfg=84.08 ] C18 H49 N14 O7 S + 605.3623 7.076 42.04 (606.3695, 8292.37)(607.3725, 1655.33)(608.3805, 705.95) FindByMolecularFeature C18 H49 N14 O7 S 1 C18 O19 S2 +6.838 [ C18 O19 S2, overall=19.95, db=0.00, mfg=39.89 ] C18 O19 S2 +6.838 + 583.8517 6.838 19.95 (584.859, 5842.68)(585.8618, 807.44) FindByMolecularFeature C18 O19 S2 1 C19 H N3 O17 S2 [ C19 H N3 O17 S2, overall=23.77, db=0.00, mfg=47.54 ] C19 H N3 O17 S2 + 606.8714 7.053 23.77 (607.8787, 9434.53)(608.8817, 1500.37) FindByMolecularFeature C19 H N3 O17 S2 1 C19 H16 O [ C19 H16 O, overall=39.41, db=0.00, mfg=78.82 ] C19 H16 O + 260.1205 6.46 39.41 (261.1278, 3177.64)(262.1311, 845.14) FindByMolecularFeature C19 H16 O 1 C19 H2 N O22 S +6.928 [ C19 H2 N O22 S, overall=28.35, db=0.00, mfg=56.70 ] C19 H2 N O22 S +6.928 + 627.8766 6.928 28.35 (628.8839, 8545.74)(629.8874, 1091.48) FindByMolecularFeature C19 H2 N O22 S 1 C19 H2 N O22 S +7.27 [ C19 H2 N O22 S, overall=30.91, db=0.00, mfg=61.83 ] C19 H2 N O22 S +7.27 + 627.8769 7.27 30.91 (628.8842, 5726.53)(629.8878, 1181.47) FindByMolecularFeature C19 H2 N O22 S 1 C19 H3 N O22 S [ C19 H3 N O22 S, overall=29.02, db=0.00, mfg=58.04 ] C19 H3 N O22 S + 628.8847 7.159 29.02 (629.892, 7304.18)(630.8944, 1013.55) FindByMolecularFeature C19 H3 N O22 S 1 C19 H40 Cl N4 O2 [ C19 H40 Cl N4 O2, overall=23.80, db=0.00, mfg=47.60 ] C19 H40 Cl N4 O2 + 391.2826 1.331 23.8 (392.2887, 1879.93)(393.2968, 1459.76)(783.5751, 920.63) FindByMolecularFeature C19 H40 Cl N4 O2 1 C19 H41 Cl N O5 [ C19 H41 Cl N O5, overall=23.81, db=0.00, mfg=47.62 ] C19 H41 Cl N O5 + 398.2671 1.049 23.81 (399.2746, 1415.73)(416.3007, 1656.77)(417.3026, 923.61) FindByMolecularFeature C19 H41 Cl N O5 1 C19 H46 N5 O11 [ C19 H46 N5 O11, overall=38.30, db=0.00, mfg=76.59 ] C19 H46 N5 O11 + 520.3196 3.572 38.3 (521.3269, 8600.45)(522.3323, 1788.07) FindByMolecularFeature C19 H46 N5 O11 1 C20 H N O18 S2 [ C20 H N O18 S2, overall=25.98, db=0.00, mfg=51.97 ] C20 H N O18 S2 + 606.8667 6.845 25.98 (607.8739, 5128.95)(608.8604, 872.22) FindByMolecularFeature C20 H N O18 S2 1 C20 H26 Cl O S [ C20 H26 Cl O S, overall=23.81, db=0.00, mfg=47.62 ] C20 H26 Cl O S + 349.1379 3.104 23.81 (372.1285, 604.53)(350.145, 2749.62) FindByMolecularFeature C20 H26 Cl O S 1 C20 H28 N O2 [ C20 H28 N O2, overall=23.79, db=0.00, mfg=47.57 ] C20 H28 N O2 + 314.2111 1.075 23.79 (315.2194, 1283.83)(332.2441, 1793.95)(333.2462, 774.44) FindByMolecularFeature C20 H28 N O2 1 C20 H35 N6 O3 [ C20 H35 N6 O3, overall=39.74, db=0.00, mfg=79.49 ] C20 H35 N6 O3 + 407.2782 1.509 39.74 (430.2692, 1461.17)(408.2849, 4384.17)(409.2867, 1241.85) FindByMolecularFeature C20 H35 N6 O3 1 C20 H36 N4 O2 [ C20 H36 N4 O2, overall=41.56, db=0.00, mfg=83.12 ] C20 H36 N4 O2 + 364.2841 1.294 41.56 (365.2883, 949.5)(382.3181, 4231.34)(383.3209, 1104.54) FindByMolecularFeature C20 H36 N4 O2 1 C20 H37 N5 O3 [ C20 H37 N5 O3, overall=23.80, db=0.00, mfg=47.61 ] C20 H37 N5 O3 + 395.2893 1.085 23.8 (418.2788, 2704.03)(396.2964, 1584.57) FindByMolecularFeature C20 H37 N5 O3 1 C20 H42 O6 [ C20 H42 O6, overall=42.19, db=0.00, mfg=84.38 ] C20 H42 O6 + 378.2982 1.269 42.19 (379.3043, 723.34)(396.3322, 7708.51)(397.3362, 2147.73)(398.3365, 939.74) FindByMolecularFeature C20 H42 O6 1 C20 H44 S2 [ C20 H44 S2, overall=44.10, db=0.00, mfg=88.20 ] C20 H44 S2 + 348.2872 1.224 44.1 (349.2945, 2295.31)(366.321, 9341.89)(367.3252, 2281.81)(368.3172, 1407.23) FindByMolecularFeature C20 H44 S2 1 C20 H47 N4 O4 [ C20 H47 N4 O4, overall=40.73, db=0.00, mfg=81.45 ] C20 H47 N4 O4 + 407.3606 1.203 40.73 (408.3679, 8632.59)(409.3698, 1848.78) FindByMolecularFeature C20 H47 N4 O4 1 C20 H50 N10 O11 [ C20 H50 N10 O11, overall=31.03, db=0.00, mfg=62.06 ] C20 H50 N10 O11 + 606.3659 6.774 31.03 (607.3731, 11042.12)(608.3758, 1112.35) FindByMolecularFeature C20 H50 N10 O11 1 C20 H50 N9 O S [ C20 H50 N9 O S, overall=23.79, db=0.00, mfg=47.59 ] C20 H50 N9 O S + 464.3861 1.054 23.79 (465.3933, 755.35)(482.42, 2009.11) FindByMolecularFeature C20 H50 N9 O S 1 C20 H7 N5 [ C20 H7 N5, overall=39.99, db=0.00, mfg=79.98 ] C20 H7 N5 + 317.0694 4.114 39.99 (318.0767, 2885.42)(319.0783, 723.91) FindByMolecularFeature C20 H7 N5 1 C21 H N3 O3 [ C21 H N3 O3, overall=33.93, db=0.00, mfg=67.85 ] C21 H N3 O3 + 343.003 1.884 33.93 (344.0102, 2889.59)(345.0103, 916.11) FindByMolecularFeature C21 H N3 O3 1 C21 H2 O26 S +5.661 [ C21 H2 O26 S, overall=29.81, db=0.00, mfg=59.61 ] C21 H2 O26 S +5.661 + 701.8556 5.661 29.81 (702.8629, 8628.25)(703.869, 1266.95) FindByMolecularFeature C21 H2 O26 S 1 C21 H21 N4 O21 [ C21 H21 N4 O21, overall=33.19, db=0.00, mfg=66.38 ] C21 H21 N4 O21 + 665.0705 8.736 33.19 (666.0778, 5018.69)(667.0816, 729.52) FindByMolecularFeature C21 H21 N4 O21 1 C21 H41 Cl N4 O6 [ C21 H41 Cl N4 O6, overall=23.81, db=0.00, mfg=47.62 ] C21 H41 Cl N4 O6 + 480.2718 2.619 23.81 (503.2607, 1466.4)(481.2791, 3332.15) FindByMolecularFeature C21 H41 Cl N4 O6 1 C21 H46 N3 O4 S [ C21 H46 N3 O4 S, overall=23.81, db=0.00, mfg=47.62 ] C21 H46 N3 O4 S + 436.3199 1.34 23.81 (459.3101, 1272.64)(437.3242, 736.99) FindByMolecularFeature C21 H46 N3 O4 S 1 C21 H48 Cl N5 O5 [ C21 H48 Cl N5 O5, overall=23.81, db=0.00, mfg=47.62 ] C21 H48 Cl N5 O5 + 485.3351 1.373 23.81 (508.3257, 896.7)(486.3417, 1512.71) FindByMolecularFeature C21 H48 Cl N5 O5 1 C21 H49 Cl N7 O4 [ C21 H49 Cl N7 O4, overall=23.80, db=0.00, mfg=47.61 ] C21 H49 Cl N7 O4 + 498.3573 1.381 23.8 (521.3485, 1772.93)(522.3516, 1112.77)(523.3622, 3279.02)(524.3652, 908.56)(525.3785, 664.28)(499.3608, 1019.14) FindByMolecularFeature C21 H49 Cl N7 O4 1 C21 H51 Cl N12 S4 [ C21 H51 Cl N12 S4, overall=27.03, db=0.00, mfg=54.06 ] C21 H51 Cl N12 S4 + 634.2981 1.838 27.03 (635.3053, 1455.97)(636.3003, 722.78)(637.2915, 1194.59) FindByMolecularFeature C21 H51 Cl N12 S4 1 C21 H8 Cl N2 O6 [ C21 H8 Cl N2 O6, overall=23.81, db=0.00, mfg=47.62 ] C21 H8 Cl N2 O6 + 419.0071 5.409 23.81 (441.9964, 3577.1)(420.0144, 3221.25) FindByMolecularFeature C21 H8 Cl N2 O6 1 C22 H11 N13 O2 [ C22 H11 N13 O2, overall=39.27, db=0.00, mfg=78.55 ] C22 H11 N13 O2 + 489.1153 2.758 39.27 (490.1226, 2785.31)(491.1255, 917.4) FindByMolecularFeature C22 H11 N13 O2 1 C22 H24 N3 O22 S [ C22 H24 N3 O22 S, overall=26.42, db=0.00, mfg=52.85 ] C22 H24 N3 O22 S + 714.0567 2.224 26.42 (715.064, 6979.04)(716.0621, 821.75) FindByMolecularFeature C22 H24 N3 O22 S 1 C22 H24 N3 O22 S +2.341 [ C22 H24 N3 O22 S, overall=25.62, db=0.00, mfg=51.23 ] C22 H24 N3 O22 S +2.341 + 714.0565 2.341 25.62 (715.0638, 9641.08)(716.0613, 1090.77) FindByMolecularFeature C22 H24 N3 O22 S 1 C22 H31 N2 O [ C22 H31 N2 O, overall=37.65, db=0.00, mfg=75.30 ] C22 H31 N2 O + 339.2449 1.335 37.65 (340.2497, 742.54)(357.2788, 14566.32)(358.2816, 4405.73) FindByMolecularFeature C22 H31 N2 O 1 C22 H37 N15 O3 +4.276 [ C22 H37 N15 O3, overall=40.70, db=0.00, mfg=81.41 ] C22 H37 N15 O3 +4.276 + 559.3199 4.276 40.7 (560.3271, 9110.53)(561.33, 2552.08) FindByMolecularFeature C22 H37 N15 O3 1 C22 H39 N6 O4 [ C22 H39 N6 O4, overall=23.80, db=0.00, mfg=47.60 ] C22 H39 N6 O4 + 451.3013 1.238 23.8 (474.2924, 568.78)(452.3076, 1031.28)(453.3209, 583.92)(454.316, 847.3) FindByMolecularFeature C22 H39 N6 O4 1 C22 H4 N3 O24 +7.253 [ C22 H4 N3 O24, overall=30.61, db=0.00, mfg=61.22 ] C22 H4 N3 O24 +7.253 + 693.9166 7.253 30.61 (694.9239, 13651.68)(695.9256, 2131.31) FindByMolecularFeature C22 H4 N3 O24 1 C22 H40 O3 [ C22 H40 O3, overall=23.77, db=0.00, mfg=47.54 ] C22 H40 O3 + 352.2975 1.064 23.77 (353.3047, 4137.83)(354.2972, 2002.93)(370.3314, 4338.57) FindByMolecularFeature C22 H40 O3 1 C22 H44 N24 O3 [ C22 H44 N24 O3, overall=39.49, db=0.00, mfg=78.99 ] C22 H44 N24 O3 + 692.4022 5.075 39.49 (693.4095, 6108.41)(694.4123, 1815.47) FindByMolecularFeature C22 H44 N24 O3 1 C22 H45 N5 O13 S [ C22 H45 N5 O13 S, overall=28.57, db=0.00, mfg=57.13 ] C22 H45 N5 O13 S + 619.2727 1.422 28.57 (620.28, 3376.43)(621.2912, 651.95) FindByMolecularFeature C22 H45 N5 O13 S 1 C22 H5 N3 O24 [ C22 H5 N3 O24, overall=33.31, db=0.00, mfg=66.62 ] C22 H5 N3 O24 + 694.9242 7.46 33.31 (695.9315, 4322.15)(696.935, 833.05) FindByMolecularFeature C22 H5 N3 O24 1 C22 H52 N4 O14 [ C22 H52 N4 O14, overall=35.33, db=0.00, mfg=70.65 ] C22 H52 N4 O14 + 596.3484 1.482 35.33 (597.3557, 10587.79)(598.3577, 1830.68) FindByMolecularFeature C22 H52 N4 O14 1 C22 H7 N6 O19 [ C22 H7 N6 O19, overall=36.97, db=0.00, mfg=73.93 ] C22 H7 N6 O19 + 658.9757 4.815 36.97 (659.983, 2383.95)(660.9859, 674.25) FindByMolecularFeature C22 H7 N6 O19 1 C22 N2 O11 [ C22 N2 O11, overall=33.86, db=0.00, mfg=67.73 ] C22 N2 O11 + 467.9522 7.247 33.86 (468.9594, 2945.07)(469.9637, 564.62) FindByMolecularFeature C22 N2 O11 1 C23 H14 N14 O13 [ C23 H14 N14 O13, overall=35.38, db=0.00, mfg=70.75 ] C23 H14 N14 O13 + 694.0865 8.873 35.38 (695.0938, 3351.54)(696.0976, 1210.39) FindByMolecularFeature C23 H14 N14 O13 1 C23 H15 N7 O19 S [ C23 H15 N7 O19 S, overall=29.30, db=0.00, mfg=58.60 ] C23 H15 N7 O19 S + 725.0154 5.112 29.3 (726.0226, 2876.21)(727.0213, 544.08) FindByMolecularFeature C23 H15 N7 O19 S 1 C23 H21 N3 O [ C23 H21 N3 O, overall=35.15, db=0.00, mfg=70.29 ] C23 H21 N3 O + 355.1658 1.395 35.15 (378.1556, 2496.45)(379.1643, 746.76)(356.171, 926.16) FindByMolecularFeature C23 H21 N3 O 1 C23 H25 N4 O22 [ C23 H25 N4 O22, overall=33.15, db=0.00, mfg=66.30 ] C23 H25 N4 O22 + 709.0972 8.981 33.15 (710.1044, 4701.47)(711.1063, 807.07) FindByMolecularFeature C23 H25 N4 O22 1 C23 H42 O3 [ C23 H42 O3, overall=23.79, db=0.00, mfg=47.58 ] C23 H42 O3 + 366.3132 1.059 23.79 (367.3202, 3946.92)(384.3471, 5492.78) FindByMolecularFeature C23 H42 O3 1 C23 H44 N3 O2 [ C23 H44 N3 O2, overall=27.87, db=0.00, mfg=55.75 ] C23 H44 N3 O2 + 394.344 1.056 27.87 (395.3516, 2387.41)(412.3777, 4215.66)(413.3772, 1852.53) FindByMolecularFeature C23 H44 N3 O2 1 C23 H47 N14 [ C23 H47 N14, overall=39.56, db=0.00, mfg=79.12 ] C23 H47 N14 + 519.4111 4.592 39.56 (520.4184, 2933.72)(521.4189, 950.42) FindByMolecularFeature C23 H47 N14 1 C23 H55 N21 O5 S [ C23 H55 N21 O5 S, overall=33.31, db=0.00, mfg=66.61 ] C23 H55 N21 O5 S + 737.4427 7.449 33.31 (738.4499, 2696.39)(739.4507, 698.07) FindByMolecularFeature C23 H55 N21 O5 S 1 C23 N2 O25 S [ C23 N2 O25 S, overall=31.84, db=0.00, mfg=63.69 ] C23 N2 O25 S + 735.8509 5.706 31.84 (736.8582, 2363.55)(737.8596, 599.15) FindByMolecularFeature C23 N2 O25 S 1 C24 H26 N O11 [ C24 H26 N O11, overall=37.34, db=0.00, mfg=74.69 ] C24 H26 N O11 + 504.1516 2.768 37.34 (505.1589, 6778.65)(506.162, 1414.73) FindByMolecularFeature C24 H26 N O11 1 C24 H3 N O23 [ C24 H3 N O23, overall=31.49, db=0.00, mfg=62.98 ] C24 H3 N O23 + 672.9109 7.367 31.49 (673.9182, 6933.11)(674.9218, 1045.3) FindByMolecularFeature C24 H3 N O23 1 C24 H31 O [ C24 H31 O, overall=23.72, db=0.00, mfg=47.45 ] C24 H31 O + 335.2357 1.125 23.72 (336.245, 1092.08)(353.2687, 1456.81) FindByMolecularFeature C24 H31 O 1 C24 H32 N15 O3 S4 [ C24 H32 N15 O3 S4, overall=30.36, db=0.00, mfg=60.71 ] C24 H32 N15 O3 S4 + 706.1708 1.058 30.36 (707.1781, 2257.19)(708.1703, 1160.06)(709.1722, 698.15) FindByMolecularFeature C24 H32 N15 O3 S4 1 C24 H35 N6 [ C24 H35 N6, overall=38.34, db=0.00, mfg=76.68 ] C24 H35 N6 + 407.2916 1.474 38.34 (408.2989, 3111.5)(409.3053, 889.12) FindByMolecularFeature C24 H35 N6 1 C24 H37 N2 O S [ C24 H37 N2 O S, overall=32.54, db=0.00, mfg=65.07 ] C24 H37 N2 O S + 401.2621 3.222 32.54 (402.2693, 2212.46)(403.2747, 744.87) FindByMolecularFeature C24 H37 N2 O S 1 C24 H37 N6 [ C24 H37 N6, overall=27.49, db=0.00, mfg=54.98 ] C24 H37 N6 + 409.311 1.222 27.49 (410.3183, 1968.18)(411.3122, 880.98) FindByMolecularFeature C24 H37 N6 1 C24 H43 N15 O4 [ C24 H43 N15 O4, overall=38.86, db=0.00, mfg=77.72 ] C24 H43 N15 O4 + 605.3622 6.849 38.86 (606.3694, 7683.26)(607.372, 1987.57) FindByMolecularFeature C24 H43 N15 O4 1 C24 H44 O5 [ C24 H44 O5, overall=23.81, db=0.00, mfg=47.62 ] C24 H44 O5 + 412.3188 1.12 23.81 (413.326, 881.0)(430.3527, 1598.74) FindByMolecularFeature C24 H44 O5 1 C25 H18 N4 O2 S5 [ C25 H18 N4 O2 S5, overall=23.81, db=0.00, mfg=47.62 ] C25 H18 N4 O2 S5 + 566.0036 5.409 23.81 (588.993, 1883.51)(567.0106, 1345.46) FindByMolecularFeature C25 H18 N4 O2 S5 1 C25 H19 Cl2 N6 S [ C25 H19 Cl2 N6 S, overall=23.81, db=0.00, mfg=47.62 ] C25 H19 Cl2 N6 S + 505.0776 1.051 23.81 (506.0864, 1596.76)(507.0837, 1344.49)(523.1107, 1097.45) FindByMolecularFeature C25 H19 Cl2 N6 S 1 C25 H39 Cl N3 [ C25 H39 Cl N3, overall=23.81, db=0.00, mfg=47.62 ] C25 H39 Cl N3 + 416.2811 1.382 23.81 (439.2696, 654.93)(440.2688, 876.5)(417.2905, 825.12) FindByMolecularFeature C25 H39 Cl N3 1 C25 H41 N8 O [ C25 H41 N8 O, overall=27.65, db=0.00, mfg=55.30 ] C25 H41 N8 O + 469.3424 1.08 27.65 (470.3497, 1582.16)(471.3466, 737.36) FindByMolecularFeature C25 H41 N8 O 1 C25 H43 N8 O2 [ C25 H43 N8 O2, overall=28.71, db=0.00, mfg=57.41 ] C25 H43 N8 O2 + 487.3507 1.292 28.71 (510.3409, 1159.02)(488.3576, 2808.6)(489.3586, 1388.39) FindByMolecularFeature C25 H43 N8 O2 1 C25 H44 N25 [ C25 H44 N25, overall=38.33, db=0.00, mfg=76.66 ] C25 H44 N25 + 694.4217 7.474 38.33 (695.4289, 6617.74)(696.4318, 2060.94) FindByMolecularFeature C25 H44 N25 1 C25 H48 N3 O2 [ C25 H48 N3 O2, overall=39.84, db=0.00, mfg=79.69 ] C25 H48 N3 O2 + 422.375 1.05 39.84 (423.3829, 2472.49)(424.3812, 1527.37)(440.4085, 3625.23)(441.4108, 1166.06) FindByMolecularFeature C25 H48 N3 O2 1 C25 H51 N8 O2 +1.379 [ C25 H51 N8 O2, overall=34.32, db=0.00, mfg=68.65 ] C25 H51 N8 O2 +1.379 + 495.4132 1.379 34.32 (496.4205, 2134.73)(497.4223, 876.17) FindByMolecularFeature C25 H51 N8 O2 1 C25 H52 N2 O [ C25 H52 N2 O, overall=38.19, db=0.00, mfg=76.39 ] C25 H52 N2 O + 396.4075 1.069 38.19 (397.4148, 3039.94)(398.4183, 1054.95) FindByMolecularFeature C25 H52 N2 O 1 C26 H30 N11 O [ C26 H30 N11 O, overall=36.53, db=0.00, mfg=73.06 ] C26 H30 N11 O + 512.2628 2.791 36.53 (513.27, 1843.26)(514.2736, 727.72) FindByMolecularFeature C26 H30 N11 O 1 C26 H30 N28 O3 [ C26 H30 N28 O3, overall=37.10, db=0.00, mfg=74.21 ] C26 H30 N28 O3 + 782.3058 6.453 37.1 (805.2952, 2072.26)(806.2979, 826.69)(783.3129, 965.16) FindByMolecularFeature C26 H30 N28 O3 1 C26 H32 N8 O3 [ C26 H32 N8 O3, overall=34.00, db=0.00, mfg=68.00 ] C26 H32 N8 O3 + 504.259 5.099 34 (505.2662, 2000.53)(506.2706, 830.96) FindByMolecularFeature C26 H32 N8 O3 1 C26 H36 N20 O11 [ C26 H36 N20 O11, overall=37.24, db=0.00, mfg=74.49 ] C26 H36 N20 O11 + 804.2875 6.456 37.24 (805.2947, 2550.77)(806.2965, 878.52) FindByMolecularFeature C26 H36 N20 O11 1 C26 H42 [ C26 H42, overall=37.10, db=0.00, mfg=74.19 ] C26 H42 + 354.3283 1.158 37.1 (355.3356, 2851.76)(356.3431, 732.84) FindByMolecularFeature C26 H42 1 C26 H44 N7 O14 [ C26 H44 N7 O14, overall=48.31, db=0.00, mfg=96.61 ] C26 H44 N7 O14 + 678.2945 6.056 48.31 (701.2838, 18277.25)(702.2862, 6092.82)(703.2907, 1974.02)(679.3032, 1127.79)(696.3273, 2441.44)(697.3316, 1012.01) FindByMolecularFeature C26 H44 N7 O14 1 C26 H47 N12 [ C26 H47 N12, overall=35.23, db=0.00, mfg=70.46 ] C26 H47 N12 + 527.4033 1.704 35.23 (528.4106, 2413.76)(529.4148, 977.5) FindByMolecularFeature C26 H47 N12 1 C26 H47 N15 O5 [ C26 H47 N15 O5, overall=38.01, db=0.00, mfg=76.03 ] C26 H47 N15 O5 + 649.3889 7.043 38.01 (650.3962, 13658.7)(651.3995, 3921.14) FindByMolecularFeature C26 H47 N15 O5 1 C26 H50 Cl N3 O2 [ C26 H50 Cl N3 O2, overall=23.81, db=0.00, mfg=47.62 ] C26 H50 Cl N3 O2 + 471.3585 1.168 23.81 (494.3484, 1857.1)(472.365, 1304.0) FindByMolecularFeature C26 H50 Cl N3 O2 1 C27 H2 N3 O9 +7.672 [ C27 H2 N3 O9, overall=34.98, db=0.00, mfg=69.96 ] C27 H2 N3 O9 +7.672 + 511.9785 7.672 34.98 (512.9858, 3947.73)(513.9912, 1441.69) FindByMolecularFeature C27 H2 N3 O9 1 C27 H39 N13 O3 [ C27 H39 N13 O3, overall=34.20, db=0.00, mfg=68.40 ] C27 H39 N13 O3 + 593.3275 5.972 34.2 (594.3348, 3853.46)(595.3439, 1377.55) FindByMolecularFeature C27 H39 N13 O3 1 C27 H39 N21 O S5 [ C27 H39 N21 O S5, overall=29.63, db=0.00, mfg=59.26 ] C27 H39 N21 O S5 + 833.2259 1.018 29.63 (834.2332, 11715.81)(835.2319, 6649.73)(836.2213, 5679.62) FindByMolecularFeature C27 H39 N21 O S5 1 C27 H4 N6 O9 [ C27 H4 N6 O9, overall=38.14, db=0.00, mfg=76.28 ] C27 H4 N6 O9 + 556.0041 8.057 38.14 (557.0114, 3739.51)(558.0157, 1174.95) FindByMolecularFeature C27 H4 N6 O9 1 C27 H40 N4 O3 [ C27 H40 N4 O3, overall=23.81, db=0.00, mfg=47.62 ] C27 H40 N4 O3 + 468.3107 1.478 23.81 (491.3012, 1341.12)(469.3173, 1863.99) FindByMolecularFeature C27 H40 N4 O3 1 C27 H42 N10 [ C27 H42 N10, overall=29.96, db=0.00, mfg=59.93 ] C27 H42 N10 + 506.3587 1.194 29.96 (507.3659, 2170.05)(508.3723, 1014.46) FindByMolecularFeature C27 H42 N10 1 C27 H44 N10 O [ C27 H44 N10 O, overall=28.47, db=0.00, mfg=56.94 ] C27 H44 N10 O + 524.3706 1.251 28.47 (547.3579, 1222.26)(525.3785, 2188.94)(526.3779, 1147.89) FindByMolecularFeature C27 H44 N10 O 1 C27 H46 N22 O [ C27 H46 N22 O, overall=38.87, db=0.00, mfg=77.73 ] C27 H46 N22 O + 694.4224 7.44 38.87 (695.4296, 5156.5)(696.4323, 1791.91) FindByMolecularFeature C27 H46 N22 O 1 C27 H49 N12 O [ C27 H49 N12 O, overall=36.53, db=0.00, mfg=73.06 ] C27 H49 N12 O + 557.4139 1.938 36.53 (558.4212, 1978.05)(559.4266, 733.78) FindByMolecularFeature C27 H49 N12 O 1 C27 H55 N4 O2 [ C27 H55 N4 O2, overall=32.07, db=0.00, mfg=64.13 ] C27 H55 N4 O2 + 467.4327 1.044 32.07 (468.44, 2099.76)(469.4434, 996.99) FindByMolecularFeature C27 H55 N4 O2 1 C27 H7 N2 O27 [ C27 H7 N2 O27, overall=32.31, db=0.00, mfg=64.61 ] C27 H7 N2 O27 + 790.9242 1.126 32.31 (791.9315, 4432.28)(792.9364, 904.2) FindByMolecularFeature C27 H7 N2 O27 1 C28 H43 N7 S [ C28 H43 N7 S, overall=26.10, db=0.00, mfg=52.20 ] C28 H43 N7 S + 509.3344 1.329 26.1 (510.3416, 1839.42)(511.3331, 891.98) FindByMolecularFeature C28 H43 N7 S 1 C28 H46 N16 O16 [ C28 H46 N16 O16, overall=29.81, db=0.00, mfg=59.62 ] C28 H46 N16 O16 + 862.3271 6.38 29.81 (863.3344, 1517.47)(864.3444, 588.6) FindByMolecularFeature C28 H46 N16 O16 1 C28 H54 N3 O2 [ C28 H54 N3 O2, overall=23.61, db=0.00, mfg=47.22 ] C28 H54 N3 O2 + 464.4223 1.042 23.61 (465.4293, 1186.18)(482.4562, 2515.78) FindByMolecularFeature C28 H54 N3 O2 1 C29 H36 Cl3 N O4 [ C29 H36 Cl3 N O4, overall=23.81, db=0.00, mfg=47.62 ] C29 H36 Cl3 N O4 + 567.1727 1.063 23.81 (590.1602, 656.88)(568.1806, 1259.68) FindByMolecularFeature C29 H36 Cl3 N O4 1 C29 H42 N8 O3 [ C29 H42 N8 O3, overall=38.60, db=0.00, mfg=77.20 ] C29 H42 N8 O3 + 550.3384 2.983 38.6 (551.3457, 6533.94)(552.3485, 1898.76) FindByMolecularFeature C29 H42 N8 O3 1 C29 H43 N8 O4 [ C29 H43 N8 O4, overall=38.66, db=0.00, mfg=77.31 ] C29 H43 N8 O4 + 567.3405 1.576 38.66 (568.3478, 6766.57)(569.3514, 2021.63) FindByMolecularFeature C29 H43 N8 O4 1 C29 H6 N5 O21 +7.496 [ C29 H6 N5 O21, overall=32.18, db=0.00, mfg=64.36 ] C29 H6 N5 O21 +7.496 + 759.9556 7.496 32.18 (760.9628, 4607.61)(761.9647, 941.14) FindByMolecularFeature C29 H6 N5 O21 1 C3 Cl N O3 S3 [ C3 Cl N O3 S3, overall=22.92, db=0.00, mfg=45.84 ] C3 Cl N O3 S3 + 228.8743 2.344 22.92 (229.8808, 824.44)(246.9084, 2165.89) FindByMolecularFeature C3 Cl N O3 S3 1 C3 H4 N O [ C3 H4 N O, overall=23.04, db=0.00, mfg=46.08 ] C3 H4 N O + 70.0296 2.338 23.04 (71.037, 3801.95)(88.0626, 859.78) FindByMolecularFeature C3 H4 N O 1 C3 H4 N O +2.13 [ C3 H4 N O, overall=22.20, db=0.00, mfg=44.40 ] C3 H4 N O +2.13 + 70.0301 2.13 22.2 (71.0372, 3158.54)(158.0959, 1003.84) FindByMolecularFeature C3 H4 N O 1 C3 H5 N [ C3 H5 N, overall=43.01, db=0.00, mfg=86.02 ] C3 H5 N + 55.042 6.401 43.01 (56.0493, 16352.94)(57.0528, 897.77) FindByMolecularFeature C3 H5 N 1 C3 H6 N O5 [ C3 H6 N O5, overall=23.79, db=0.00, mfg=47.58 ] C3 H6 N O5 + 136.025 5.982 23.79 (137.0324, 3058.76)(154.0585, 680.44) FindByMolecularFeature C3 H6 N O5 1 C3 H6 N O5 +5.655 [ C3 H6 N O5, overall=23.25, db=0.00, mfg=46.50 ] C3 H6 N O5 +5.655 + 136.0249 5.655 23.25 (137.0323, 2767.12)(154.0579, 830.29) FindByMolecularFeature C3 H6 N O5 1 C30 H17 N7 O28 [ C30 H17 N7 O28, overall=27.39, db=0.00, mfg=54.79 ] C30 H17 N7 O28 + 923.0136 8.464 27.39 (924.0209, 3164.06)(925.0174, 640.14) FindByMolecularFeature C30 H17 N7 O28 1 C30 H53 N18 O [ C30 H53 N18 O, overall=36.45, db=0.00, mfg=72.91 ] C30 H53 N18 O + 681.4641 1.028 36.45 (682.4714, 2386.04)(683.4766, 905.87) FindByMolecularFeature C30 H53 N18 O 1 C31 H10 N5 O22 [ C31 H10 N5 O22, overall=32.11, db=0.00, mfg=64.21 ] C31 H10 N5 O22 + 803.9819 7.75 32.11 (804.9892, 2557.54)(805.9895, 1028.71) FindByMolecularFeature C31 H10 N5 O22 1 C31 H25 N16 O10 [ C31 H25 N16 O10, overall=23.58, db=0.00, mfg=47.16 ] C31 H25 N16 O10 + 781.1945 1.043 23.58 (782.2018, 1486.43)(783.1932, 723.87) FindByMolecularFeature C31 H25 N16 O10 1 C31 H48 N O3 [ C31 H48 N O3, overall=23.81, db=0.00, mfg=47.61 ] C31 H48 N O3 + 482.3616 1.176 23.81 (505.3527, 1597.45)(483.365, 906.54) FindByMolecularFeature C31 H48 N O3 1 C31 H53 N21 O3 [ C31 H53 N21 O3, overall=33.75, db=0.00, mfg=67.51 ] C31 H53 N21 O3 + 767.4644 9.273 33.75 (768.4717, 1845.11)(769.4744, 923.12) FindByMolecularFeature C31 H53 N21 O3 1 C31 H54 Cl2 N O8 [ C31 H54 Cl2 N O8, overall=31.80, db=0.00, mfg=63.60 ] C31 H54 Cl2 N O8 + 638.3278 3.703 31.8 (639.3351, 1437.18)(640.3381, 688.91)(641.3186, 1170.98) FindByMolecularFeature C31 H54 Cl2 N O8 1 C31 H64 N23 O [ C31 H64 N23 O, overall=34.55, db=0.00, mfg=69.10 ] C31 H64 N23 O + 774.5649 1.334 34.55 (797.5559, 1604.68)(798.5586, 788.78)(775.5672, 947.1) FindByMolecularFeature C31 H64 N23 O 1 C32 H34 Cl N14 O4 [ C32 H34 Cl N14 O4, overall=32.72, db=0.00, mfg=65.45 ] C32 H34 Cl N14 O4 + 713.2598 1.019 32.72 (714.2671, 1909.94)(715.2666, 1136.81)(716.2606, 1097.99) FindByMolecularFeature C32 H34 Cl N14 O4 1 C32 H36 N11 O2 +3.54 [ C32 H36 N11 O2, overall=35.39, db=0.00, mfg=70.79 ] C32 H36 N11 O2 +3.54 + 606.3053 3.54 35.39 (629.2959, 820.46)(607.3124, 3139.9)(608.3156, 1437.67) FindByMolecularFeature C32 H36 N11 O2 1 C32 H45 N15 O [ C32 H45 N15 O, overall=36.48, db=0.00, mfg=72.96 ] C32 H45 N15 O + 655.3934 2.064 36.48 (656.4007, 2459.02)(657.4041, 1061.46) FindByMolecularFeature C32 H45 N15 O 1 C33 H16 N16 O2 [ C33 H16 N16 O2, overall=31.65, db=0.00, mfg=63.30 ] C33 H16 N16 O2 + 668.1654 1.027 31.65 (669.1726, 1893.54)(670.1718, 955.05) FindByMolecularFeature C33 H16 N16 O2 1 C33 H25 N26 O6 S [ C33 H25 N26 O6 S, overall=26.00, db=0.00, mfg=52.00 ] C33 H25 N26 O6 S + 913.2188 1.012 26 (914.2247, 1732.02)(915.2201, 845.03)(931.2545, 1154.42) FindByMolecularFeature C33 H25 N26 O6 S 1 C33 H25 N27 O7 [ C33 H25 N27 O7, overall=28.93, db=0.00, mfg=57.86 ] C33 H25 N27 O7 + 911.2429 1.021 28.93 (912.2502, 2568.64)(913.2455, 954.52) FindByMolecularFeature C33 H25 N27 O7 1 C33 H32 N15 [ C33 H32 N15, overall=33.86, db=0.00, mfg=67.73 ] C33 H32 N15 + 638.2966 1.513 33.86 (639.3039, 1446.97)(640.3057, 735.95) FindByMolecularFeature C33 H32 N15 1 C33 H38 N S [ C33 H38 N S, overall=31.22, db=0.00, mfg=62.44 ] C33 H38 N S + 480.2727 2.284 31.22 (481.28, 1683.11)(482.2828, 841.71) FindByMolecularFeature C33 H38 N S 1 C33 H38 N S +1.621 [ C33 H38 N S, overall=29.59, db=0.00, mfg=59.18 ] C33 H38 N S +1.621 + 480.2733 1.621 29.59 (481.2806, 1904.86)(482.2819, 981.86) FindByMolecularFeature C33 H38 N S 1 C33 H42 N8 [ C33 H42 N8, overall=35.54, db=0.00, mfg=71.07 ] C33 H42 N8 + 550.3517 1.273 35.54 (551.359, 4567.62)(552.3638, 1919.19) FindByMolecularFeature C33 H42 N8 1 C33 H43 N8 O2 [ C33 H43 N8 O2, overall=35.86, db=0.00, mfg=71.71 ] C33 H43 N8 O2 + 583.3503 1.25 35.86 (584.3576, 6517.58)(585.3626, 2730.61) FindByMolecularFeature C33 H43 N8 O2 1 C33 H67 N30 O6 [ C33 H67 N30 O6, overall=32.85, db=0.00, mfg=65.69 ] C33 H67 N30 O6 + 979.586 3.309 32.85 (980.5933, 2676.95)(981.5966, 1390.36) FindByMolecularFeature C33 H67 N30 O6 1 C34 H22 N2 O5 [ C34 H22 N2 O5, overall=39.02, db=0.00, mfg=78.04 ] C34 H22 N2 O5 + 538.1554 1.026 39.02 (539.1627, 7955.52)(540.16, 3163.45)(541.1567, 967.29) FindByMolecularFeature C34 H22 N2 O5 1 C34 H25 N22 O2 [ C34 H25 N22 O2, overall=29.88, db=0.00, mfg=59.75 ] C34 H25 N22 O2 + 773.254 1.013 29.88 (774.2613, 2151.07)(775.261, 1329.04) FindByMolecularFeature C34 H25 N22 O2 1 C34 H29 N27 S3 [ C34 H29 N27 S3, overall=41.96, db=0.00, mfg=83.92 ] C34 H29 N27 S3 + 911.2269 1.011 41.96 (912.2341, 4668.52)(913.232, 2182.46)(914.2303, 1123.43) FindByMolecularFeature C34 H29 N27 S3 1 C34 H47 N8 O2 [ C34 H47 N8 O2, overall=36.77, db=0.00, mfg=73.54 ] C34 H47 N8 O2 + 599.3833 1.255 36.77 (600.3906, 2228.0)(601.3928, 891.18) FindByMolecularFeature C34 H47 N8 O2 1 C34 H51 N4 O7 [ C34 H51 N4 O7, overall=46.21, db=0.00, mfg=92.42 ] C34 H51 N4 O7 + 627.3756 7.005 46.21 (628.3829, 19469.53)(629.3858, 6484.58)(630.3902, 626.63) FindByMolecularFeature C34 H51 N4 O7 1 C34 H57 N O11 [ C34 H57 N O11, overall=48.53, db=0.00, mfg=97.06 ] C34 H57 N O11 + 655.393 1.921 48.53 (656.4003, 7778.51)(657.4033, 3159.01)(658.4064, 972.55) FindByMolecularFeature C34 H57 N O11 1 C34 H6 Cl3 O18 S [ C34 H6 Cl3 O18 S, overall=23.81, db=0.00, mfg=47.62 ] C34 H6 Cl3 O18 S + 838.8322 5.678 23.81 (839.8413, 1777.01)(1695.6873, 778.63) FindByMolecularFeature C34 H6 Cl3 O18 S 1 C34 H75 N24 O [ C34 H75 N24 O, overall=30.30, db=0.00, mfg=60.61 ] C34 H75 N24 O + 835.6567 0.902 30.3 (836.664, 2815.4)(837.6644, 733.79) FindByMolecularFeature C34 H75 N24 O 1 C35 H44 N6 O3 [ C35 H44 N6 O3, overall=33.24, db=0.00, mfg=66.49 ] C35 H44 N6 O3 + 596.348 5.958 33.24 (597.3552, 1920.26)(598.3557, 896.98) FindByMolecularFeature C35 H44 N6 O3 1 C35 H47 N8 O3 [ C35 H47 N8 O3, overall=32.38, db=0.00, mfg=64.76 ] C35 H47 N8 O3 + 627.3766 1.282 32.38 (628.3838, 2724.89)(629.3879, 1447.98) FindByMolecularFeature C35 H47 N8 O3 1 C35 H47 N8 O3 +1.387 [ C35 H47 N8 O3, overall=36.17, db=0.00, mfg=72.35 ] C35 H47 N8 O3 +1.387 + 627.3768 1.387 36.17 (628.3841, 3768.41)(629.3877, 1645.72) FindByMolecularFeature C35 H47 N8 O3 1 C35 H52 O2 S4 [ C35 H52 O2 S4, overall=37.81, db=0.00, mfg=75.63 ] C35 H52 O2 S4 + 632.2846 1.68 37.81 (633.2919, 1503.88)(634.2959, 915.02)(635.2921, 642.9) FindByMolecularFeature C35 H52 O2 S4 1 C35 H53 N O2 S2 [ C35 H53 N O2 S2, overall=38.28, db=0.00, mfg=76.55 ] C35 H53 N O2 S2 + 583.349 6.952 38.28 (584.3562, 7142.23)(585.363, 3003.97)(586.3674, 1613.83) FindByMolecularFeature C35 H53 N O2 S2 1 C36 H10 N4 O4 [ C36 H10 N4 O4, overall=37.03, db=0.00, mfg=74.06 ] C36 H10 N4 O4 + 562.0708 1.479 37.03 (563.0781, 5139.51)(564.0813, 1904.33) FindByMolecularFeature C36 H10 N4 O4 1 C36 H25 N17 O9 [ C36 H25 N17 O9, overall=29.41, db=0.00, mfg=58.82 ] C36 H25 N17 O9 + 839.2032 1.017 29.41 (840.21, 2086.54)(841.2054, 846.36)(857.2378, 1157.77) FindByMolecularFeature C36 H25 N17 O9 1 C36 H25 N2 O S3 [ C36 H25 N2 O S3, overall=29.53, db=0.00, mfg=59.06 ] C36 H25 N2 O S3 + 597.1159 1.03 29.53 (598.1232, 3301.85)(599.1218, 1987.28)(600.114, 1469.92) FindByMolecularFeature C36 H25 N2 O S3 1 C36 H30 N2 O4 [ C36 H30 N2 O4, overall=32.44, db=0.00, mfg=64.88 ] C36 H30 N2 O4 + 554.2187 5.7 32.44 (555.226, 2096.85)(556.2383, 737.45) FindByMolecularFeature C36 H30 N2 O4 1 C36 H43 N3 [ C36 H43 N3, overall=37.66, db=0.00, mfg=75.32 ] C36 H43 N3 + 517.3463 3.136 37.66 (518.3536, 1516.91)(519.3563, 610.55) FindByMolecularFeature C36 H43 N3 1 C36 H63 Cl N2 [ C36 H63 Cl N2, overall=31.03, db=0.00, mfg=62.06 ] C36 H63 Cl N2 + 558.4646 1.084 31.03 (559.4739, 2021.13)(560.4745, 984.12)(561.4845, 1032.46)(576.4952, 1467.99) FindByMolecularFeature C36 H63 Cl N2 1 C36 H71 N O4 [ C36 H71 N O4, overall=35.91, db=0.00, mfg=71.83 ] C36 H71 N O4 + 581.5375 3.698 35.91 (582.5447, 2069.69)(583.5492, 874.53) FindByMolecularFeature C36 H71 N O4 1 C37 H12 O3 [ C37 H12 O3, overall=36.46, db=0.00, mfg=72.92 ] C37 H12 O3 + 504.0797 1.068 36.46 (505.0869, 3747.8)(506.0888, 1330.7) FindByMolecularFeature C37 H12 O3 1 C37 H27 N11 O3 S [ C37 H27 N11 O3 S, overall=44.15, db=0.00, mfg=88.30 ] C37 H27 N11 O3 S + 705.2029 1.026 44.15 (706.2102, 9733.37)(707.2096, 4302.28)(708.2079, 1330.61) FindByMolecularFeature C37 H27 N11 O3 S 1 C37 H27 N15 O S2 [ C37 H27 N15 O S2, overall=42.08, db=0.00, mfg=84.15 ] C37 H27 N15 O S2 + 761.1968 1.021 42.08 (762.2029, 13314.5)(763.2013, 7129.95)(764.1983, 3973.12)(779.2312, 26351.18)(780.2292, 13079.41)(781.2273, 5520.32)(782.2158, 2617.43) FindByMolecularFeature C37 H27 N15 O S2 1 C37 H33 N3 O3 [ C37 H33 N3 O3, overall=33.10, db=0.00, mfg=66.21 ] C37 H33 N3 O3 + 567.2527 1.243 33.1 (568.26, 1900.16)(569.2614, 940.22) FindByMolecularFeature C37 H33 N3 O3 1 C37 H41 N20 O2 S4 [ C37 H41 N20 O2 S4, overall=35.82, db=0.00, mfg=71.64 ] C37 H41 N20 O2 S4 + 925.2613 1.012 35.82 (926.2686, 5196.71)(927.2671, 3016.14)(928.2615, 1881.09) FindByMolecularFeature C37 H41 N20 O2 S4 1 C37 H67 N30 O4 [ C37 H67 N30 O4, overall=31.67, db=0.00, mfg=63.35 ] C37 H67 N30 O4 + 995.5951 2.254 31.67 (996.6024, 2884.79)(997.6063, 1650.82) FindByMolecularFeature C37 H67 N30 O4 1 C37 H75 N4 O3 [ C37 H75 N4 O3, overall=36.29, db=0.00, mfg=72.58 ] C37 H75 N4 O3 + 623.5844 3.683 36.29 (624.5917, 2663.35)(625.5952, 945.02) FindByMolecularFeature C37 H75 N4 O3 1 C38 H28 Cl N5 O3 S [ C38 H28 Cl N5 O3 S, overall=23.81, db=0.00, mfg=47.62 ] C38 H28 Cl N5 O3 S + 669.159 1.022 23.81 (670.1674, 864.79)(687.1928, 22275.46)(688.1856, 16203.63)(689.1826, 7828.47) FindByMolecularFeature C38 H28 Cl N5 O3 S 1 C38 H29 N20 O9 [ C38 H29 N20 O9, overall=30.76, db=0.00, mfg=61.52 ] C38 H29 N20 O9 + 909.243 1.016 30.76 (910.2502, 2165.39)(911.2498, 1179.78) FindByMolecularFeature C38 H29 N20 O9 1 C38 H42 N2 S2 [ C38 H42 N2 S2, overall=32.39, db=0.00, mfg=64.79 ] C38 H42 N2 S2 + 590.2817 1.698 32.39 (591.289, 1458.76)(592.2832, 861.15)(593.2892, 625.62) FindByMolecularFeature C38 H42 N2 S2 1 C38 H47 N3 O [ C38 H47 N3 O, overall=35.58, db=0.00, mfg=71.16 ] C38 H47 N3 O + 561.373 3.475 35.58 (562.3802, 1551.97)(563.3814, 650.61) FindByMolecularFeature C38 H47 N3 O 1 C38 H56 N11 +4.947 [ C38 H56 N11, overall=35.90, db=0.00, mfg=71.80 ] C38 H56 N11 +4.947 + 666.4721 4.947 35.9 (667.4794, 2609.14)(668.4822, 1195.34) FindByMolecularFeature C38 H56 N11 1 C38 H67 N21 O4 [ C38 H67 N21 O4, overall=31.74, db=0.00, mfg=63.47 ] C38 H67 N21 O4 + 881.5674 1.07 31.74 (882.5746, 1920.92)(883.5788, 1083.82) FindByMolecularFeature C38 H67 N21 O4 1 C38 H69 N8 O3 [ C38 H69 N8 O3, overall=34.27, db=0.00, mfg=68.54 ] C38 H69 N8 O3 + 685.5503 1.019 34.27 (686.5576, 2382.61)(687.558, 908.86) FindByMolecularFeature C38 H69 N8 O3 1 C38 H71 N8 O3 [ C38 H71 N8 O3, overall=35.62, db=0.00, mfg=71.25 ] C38 H71 N8 O3 + 687.5652 1.02 35.62 (688.5725, 1628.68)(689.575, 726.25) FindByMolecularFeature C38 H71 N8 O3 1 C39 H27 N8 O S2 [ C39 H27 N8 O S2, overall=40.46, db=0.00, mfg=80.92 ] C39 H27 N8 O S2 + 687.1778 1.026 40.46 (688.183, 17164.91)(689.1821, 8332.39)(690.1788, 3961.21)(705.213, 24809.58)(706.21, 12547.05)(707.207, 4982.93) FindByMolecularFeature C39 H27 N8 O S2 1 C39 H47 N8 O [ C39 H47 N8 O, overall=35.75, db=0.00, mfg=71.50 ] C39 H47 N8 O + 643.3879 1.166 35.75 (644.3952, 2853.81)(645.3983, 1245.87) FindByMolecularFeature C39 H47 N8 O 1 C39 H52 N27 +1.838 [ C39 H52 N27, overall=31.21, db=0.00, mfg=62.41 ] C39 H52 N27 +1.838 + 898.4897 1.838 31.21 (899.4975, 1346.78)(900.4983, 847.12)(916.5232, 1607.91)(917.5267, 1223.46) FindByMolecularFeature C39 H52 N27 1 C39 H53 N21 O2 [ C39 H53 N21 O2, overall=30.67, db=0.00, mfg=61.34 ] C39 H53 N21 O2 + 847.4682 1.044 30.67 (870.4581, 2217.46)(871.4629, 1333.01)(848.4735, 892.78) FindByMolecularFeature C39 H53 N21 O2 1 C39 H56 N2 O3 [ C39 H56 N2 O3, overall=28.57, db=0.00, mfg=57.13 ] C39 H56 N2 O3 + 600.4312 4.659 28.57 (601.4384, 1374.13)(602.4383, 800.22) FindByMolecularFeature C39 H56 N2 O3 1 C39 H71 N8 O2 [ C39 H71 N8 O2, overall=30.90, db=0.00, mfg=61.80 ] C39 H71 N8 O2 + 683.5698 3.645 30.9 (684.5771, 1652.21)(685.5809, 1040.85) FindByMolecularFeature C39 H71 N8 O2 1 C4 H12 O4 [ C4 H12 O4, overall=19.95, db=0.00, mfg=39.90 ] C4 H12 O4 + 124.0721 1.14 19.95 (125.0797, 2117.21)(266.1769, 750.57) FindByMolecularFeature C4 H12 O4 1 C4 H9 N2 S2 [ C4 H9 N2 S2, overall=23.78, db=0.00, mfg=47.57 ] C4 H9 N2 S2 + 149.0213 1.052 23.78 (150.0279, 1673.47)(167.056, 1525.87) FindByMolecularFeature C4 H9 N2 S2 1 C40 H29 N7 O2 [ C40 H29 N7 O2, overall=31.79, db=0.00, mfg=63.58 ] C40 H29 N7 O2 + 639.2396 1.023 31.79 (640.2469, 1957.13)(641.248, 1061.84) FindByMolecularFeature C40 H29 N7 O2 1 C40 H45 Cl N3 S [ C40 H45 Cl N3 S, overall=32.04, db=0.00, mfg=64.08 ] C40 H45 Cl N3 S + 634.2995 3.571 32.04 (635.3068, 1266.25)(636.3095, 777.47)(637.3158, 857.38) FindByMolecularFeature C40 H45 Cl N3 S 1 C40 H48 N28 O [ C40 H48 N28 O, overall=31.20, db=0.00, mfg=62.40 ] C40 H48 N28 O + 936.4563 1.098 31.2 (937.4636, 2627.19)(938.4662, 1704.13) FindByMolecularFeature C40 H48 N28 O 1 C40 H51 N3 O2 [ C40 H51 N3 O2, overall=35.40, db=0.00, mfg=70.80 ] C40 H51 N3 O2 + 605.3978 3.779 35.4 (606.4051, 2087.85)(607.4099, 895.3) FindByMolecularFeature C40 H51 N3 O2 1 C40 H51 N3 O3 +4.73 [ C40 H51 N3 O3, overall=34.89, db=0.00, mfg=69.77 ] C40 H51 N3 O3 +4.73 + 621.3937 4.73 34.89 (622.401, 1532.73)(623.4023, 656.22) FindByMolecularFeature C40 H51 N3 O3 1 C40 H71 O12 S [ C40 H71 O12 S, overall=47.24, db=0.00, mfg=94.49 ] C40 H71 O12 S + 775.4659 1.411 47.24 (776.4732, 7059.37)(777.4765, 2937.03)(778.4793, 1167.51) FindByMolecularFeature C40 H71 O12 S 1 C41 H47 N6 [ C41 H47 N6, overall=32.02, db=0.00, mfg=64.03 ] C41 H47 N6 + 623.3879 1.092 32.02 (624.3952, 3258.62)(625.3949, 1613.39) FindByMolecularFeature C41 H47 N6 1 C41 H59 N22 O [ C41 H59 N22 O, overall=31.95, db=0.00, mfg=63.91 ] C41 H59 N22 O + 875.5241 3.493 31.95 (876.5314, 2518.58)(877.5352, 1460.68) FindByMolecularFeature C41 H59 N22 O 1 C42 H50 N10 [ C42 H50 N10, overall=29.92, db=0.00, mfg=59.83 ] C42 H50 N10 + 694.4222 8.913 29.92 (695.4295, 1335.33)(696.4306, 887.44) FindByMolecularFeature C42 H50 N10 1 C42 H55 N3 O3 [ C42 H55 N3 O3, overall=30.88, db=0.00, mfg=61.77 ] C42 H55 N3 O3 + 649.4245 4.065 30.88 (650.4318, 1458.9)(651.4337, 889.89) FindByMolecularFeature C42 H55 N3 O3 1 C42 H81 N O4 [ C42 H81 N O4, overall=34.63, db=0.00, mfg=69.27 ] C42 H81 N O4 + 663.616 3.66 34.63 (664.6233, 7190.12)(665.6271, 3366.25) FindByMolecularFeature C42 H81 N O4 1 C43 H55 N8 O3 [ C43 H55 N8 O3, overall=33.30, db=0.00, mfg=66.60 ] C43 H55 N8 O3 + 731.4393 1.32 33.3 (732.4466, 1529.16)(733.4515, 737.43) FindByMolecularFeature C43 H55 N8 O3 1 C44 H51 N10 O [ C44 H51 N10 O, overall=32.93, db=0.00, mfg=65.86 ] C44 H51 N10 O + 735.4252 5.718 32.93 (736.4325, 1820.17)(737.4361, 972.02) FindByMolecularFeature C44 H51 N10 O 1 C44 H61 N O8 [ C44 H61 N O8, overall=47.47, db=0.00, mfg=94.93 ] C44 H61 N O8 + 731.4401 1.26 47.47 (732.4474, 7073.69)(733.4503, 3108.35)(734.4539, 1117.91) FindByMolecularFeature C44 H61 N O8 1 C44 H61 N15 O3 [ C44 H61 N15 O3, overall=48.31, db=0.00, mfg=96.62 ] C44 H61 N15 O3 + 847.5078 2.089 48.31 (848.5151, 4648.91)(849.5177, 2685.36)(850.52, 789.01) FindByMolecularFeature C44 H61 N15 O3 1 C44 H86 N2 O2 [ C44 H86 N2 O2, overall=47.93, db=0.00, mfg=95.85 ] C44 H86 N2 O2 + 674.6686 1.139 47.93 (675.6758, 8607.16)(676.6797, 4014.93)(677.6829, 1349.08) FindByMolecularFeature C44 H86 N2 O2 1 C44 H94 N13 O2 [ C44 H94 N13 O2, overall=32.04, db=0.00, mfg=64.08 ] C44 H94 N13 O2 + 836.7648 1.115 32.04 (837.7721, 2691.96)(838.7777, 1185.48) FindByMolecularFeature C44 H94 N13 O2 1 C45 H67 N8 O8 [ C45 H67 N8 O8, overall=48.91, db=0.00, mfg=97.82 ] C45 H67 N8 O8 + 847.5075 2.274 48.91 (848.5148, 6488.63)(849.5184, 3262.19)(850.5211, 899.02) FindByMolecularFeature C45 H67 N8 O8 1 C45 H74 N4 O13 [ C45 H74 N4 O13, overall=29.72, db=0.00, mfg=59.44 ] C45 H74 N4 O13 + 878.5247 8.364 29.72 (879.532, 1186.88)(880.5374, 763.08) FindByMolecularFeature C45 H74 N4 O13 1 C45 H94 N O [ C45 H94 N O, overall=27.42, db=0.00, mfg=54.84 ] C45 H94 N O + 664.7366 8.798 27.42 (665.7439, 4414.05)(666.7445, 1538.32) FindByMolecularFeature C45 H94 N O 1 C46 H67 N18 O4 [ C46 H67 N18 O4, overall=48.41, db=0.00, mfg=96.81 ] C46 H67 N18 O4 + 935.5595 2.994 48.41 (936.5668, 4307.02)(937.5701, 2437.52)(938.5733, 808.27) FindByMolecularFeature C46 H67 N18 O4 1 C47 H70 N7 O3 [ C47 H70 N7 O3, overall=31.30, db=0.00, mfg=62.60 ] C47 H70 N7 O3 + 780.5531 1.528 31.3 (781.5604, 1937.4)(782.5655, 1118.61) FindByMolecularFeature C47 H70 N7 O3 1 C47 H70 N7 O3 +1.687 [ C47 H70 N7 O3, overall=31.47, db=0.00, mfg=62.94 ] C47 H70 N7 O3 +1.687 + 780.5543 1.687 31.47 (781.5616, 1801.45)(782.565, 1107.54) FindByMolecularFeature C47 H70 N7 O3 1 C47 H72 N7 O2 [ C47 H72 N7 O2, overall=31.03, db=0.00, mfg=62.06 ] C47 H72 N7 O2 + 766.5748 1.085 31.03 (767.5821, 1733.72)(768.5845, 1125.71) FindByMolecularFeature C47 H72 N7 O2 1 C47 H73 N8 O3 [ C47 H73 N8 O3, overall=32.14, db=0.00, mfg=64.28 ] C47 H73 N8 O3 + 797.5811 1.246 32.14 (798.5884, 6363.11)(799.5903, 3542.69) FindByMolecularFeature C47 H73 N8 O3 1 C47 H91 N11 [ C47 H91 N11, overall=32.39, db=0.00, mfg=64.79 ] C47 H91 N11 + 809.746 1.133 32.39 (810.7533, 3634.35)(811.7555, 2053.2) FindByMolecularFeature C47 H91 N11 1 C47 H98 N O2 [ C47 H98 N O2, overall=30.06, db=0.00, mfg=60.12 ] C47 H98 N O2 + 708.7621 9.012 30.06 (709.7694, 3618.58)(710.7715, 1398.33) FindByMolecularFeature C47 H98 N O2 1 C48 H61 N15 O [ C48 H61 N15 O, overall=48.60, db=0.00, mfg=97.19 ] C48 H61 N15 O + 863.5182 1.628 48.6 (864.5255, 8209.86)(865.5288, 4667.7)(866.5299, 1160.02) FindByMolecularFeature C48 H61 N15 O 1 C48 H66 N22 O [ C48 H66 N22 O, overall=28.96, db=0.00, mfg=57.92 ] C48 H66 N22 O + 966.5803 8.651 28.96 (967.5876, 1358.91)(968.586, 855.35) FindByMolecularFeature C48 H66 N22 O 1 C48 H94 Cl N3 O2 [ C48 H94 Cl N3 O2, overall=32.05, db=0.00, mfg=64.10 ] C48 H94 Cl N3 O2 + 779.6996 1.063 32.05 (780.7068, 3929.33)(781.7109, 1583.19)(782.7204, 2123.01) FindByMolecularFeature C48 H94 Cl N3 O2 1 C48 H94 N17 O [ C48 H94 N17 O, overall=29.68, db=0.00, mfg=59.35 ] C48 H94 N17 O + 924.7817 1.066 29.68 (925.789, 1794.59)(926.7951, 1116.86) FindByMolecularFeature C48 H94 N17 O 1 C48 H95 N O6 [ C48 H95 N O6, overall=44.07, db=0.00, mfg=88.14 ] C48 H95 N O6 + 781.7152 1.093 44.07 (782.7225, 4281.59)(783.7252, 2065.68)(784.7299, 935.43) FindByMolecularFeature C48 H95 N O6 1 C49 H67 O2 [ C49 H67 O2, overall=30.66, db=0.00, mfg=61.33 ] C49 H67 O2 + 687.5139 2.311 30.66 (688.5212, 1338.15)(689.5246, 923.55) FindByMolecularFeature C49 H67 O2 1 C49 H89 N8 O [ C49 H89 N8 O, overall=30.61, db=0.00, mfg=61.21 ] C49 H89 N8 O + 805.7158 1.063 30.61 (806.7231, 1883.72)(807.7277, 1219.44) FindByMolecularFeature C49 H89 N8 O 1 C5 Cl3 N O S [ C5 Cl3 N O S, overall=23.76, db=0.00, mfg=47.52 ] C5 Cl3 N O S + 226.8772 2.124 23.76 (227.8854, 794.93)(244.9106, 1739.32) FindByMolecularFeature C5 Cl3 N O S 1 C5 H13 O S [ C5 H13 O S, overall=27.96, db=0.00, mfg=55.93 ] C5 H13 O S + 121.0702 3.783 27.96 (122.0775, 7241.79)(123.0882, 128.37) FindByMolecularFeature C5 H13 O S 1 C5 H9 N3 O [ C5 H9 N3 O, overall=22.89, db=0.00, mfg=45.79 ] C5 H9 N3 O + 127.0743 6.068 22.89 (277.1394, 893.05)(128.0813, 2058.33) FindByMolecularFeature C5 H9 N3 O 1 C50 H93 N8 O4 [ C50 H93 N8 O4, overall=31.52, db=0.00, mfg=63.04 ] C50 H93 N8 O4 + 869.7319 1.045 31.52 (870.7392, 2106.04)(871.7424, 1262.03) FindByMolecularFeature C50 H93 N8 O4 1 C50 H98 Cl N3 O2 [ C50 H98 Cl N3 O2, overall=33.75, db=0.00, mfg=67.49 ] C50 H98 Cl N3 O2 + 807.7311 1.099 33.75 (808.7384, 8922.46)(809.7424, 4294.43)(810.7518, 3630.81) FindByMolecularFeature C50 H98 Cl N3 O2 1 C51 H55 N11 O3 [ C51 H55 N11 O3, overall=30.57, db=0.00, mfg=61.15 ] C51 H55 N11 O3 + 869.4492 1.041 30.57 (870.4565, 1740.22)(871.4602, 1155.92) FindByMolecularFeature C51 H55 N11 O3 1 C52 H69 N15 O3 [ C52 H69 N15 O3, overall=47.59, db=0.00, mfg=95.17 ] C52 H69 N15 O3 + 951.5701 1.995 47.59 (952.5773, 4572.78)(953.5802, 3014.05)(954.5832, 1048.39) FindByMolecularFeature C52 H69 N15 O3 1 C53 H89 N15 [ C53 H89 N15, overall=30.29, db=0.00, mfg=60.59 ] C53 H89 N15 + 935.742 1.015 30.29 (936.7492, 2222.19)(937.7539, 1457.44) FindByMolecularFeature C53 H89 N15 1 C54 H102 N10 O3 [ C54 H102 N10 O3, overall=30.18, db=0.00, mfg=60.36 ] C54 H102 N10 O3 + 938.8146 1.023 30.18 (939.8219, 2613.15)(940.8242, 1829.12) FindByMolecularFeature C54 H102 N10 O3 1 C55 H70 N5 O7 S [ C55 H70 N5 O7 S, overall=45.15, db=0.00, mfg=90.31 ] C55 H70 N5 O7 S + 944.499 1.11 45.15 (967.4885, 1480.1)(945.5059, 1168.46)(946.5067, 830.24)(962.5328, 8091.14)(963.5371, 4648.94)(964.5361, 2254.48) FindByMolecularFeature C55 H70 N5 O7 S 1 C56 H89 N O [ C56 H89 N O, overall=26.52, db=0.00, mfg=53.05 ] C56 H89 N O + 791.691 1.045 26.52 (792.6983, 1407.58)(793.7091, 893.72) FindByMolecularFeature C56 H89 N O 1 C6 H11 N2 [ C6 H11 N2, overall=19.11, db=0.00, mfg=38.23 ] C6 H11 N2 + 111.092 9.238 19.11 (112.0994, 2503.69)(113.1068, 674.45)(223.1902, 775.94) FindByMolecularFeature C6 H11 N2 1 C6 H16 N S [ C6 H16 N S, overall=23.79, db=0.00, mfg=47.58 ] C6 H16 N S + 134.1007 1.328 23.79 (291.1924, 751.21)(135.1077, 2060.93) FindByMolecularFeature C6 H16 N S 1 C6 H18 N5 O2 [ C6 H18 N5 O2, overall=23.81, db=0.00, mfg=47.62 ] C6 H18 N5 O2 + 192.1461 1.142 23.81 (193.1534, 2029.92)(402.3259, 855.26) FindByMolecularFeature C6 H18 N5 O2 1 C6 H4 O S [ C6 H4 O S, overall=33.55, db=0.00, mfg=67.09 ] C6 H4 O S + 123.998 7.7 33.55 (125.0053, 8741.41)(126.0107, 1032.73) FindByMolecularFeature C6 H4 O S 1 C7 H13 N [ C7 H13 N, overall=33.55, db=0.00, mfg=67.10 ] C7 H13 N + 111.1044 5.457 33.55 (112.1117, 4267.64)(113.112, 585.35) FindByMolecularFeature C7 H13 N 1 C7 H13 N5 [ C7 H13 N5, overall=40.03, db=0.00, mfg=80.06 ] C7 H13 N5 + 167.1159 1.709 40.03 (168.1232, 32381.94)(169.1261, 2581.8) FindByMolecularFeature C7 H13 N5 1 C7 H14 N2 O [ C7 H14 N2 O, overall=30.29, db=0.00, mfg=60.58 ] C7 H14 N2 O + 142.1105 6.758 30.29 (143.1178, 8654.91)(144.1195, 1900.69) FindByMolecularFeature C7 H14 N2 O 1 C7 H15 Cl N3 S3 [ C7 H15 Cl N3 S3, overall=23.80, db=0.00, mfg=47.60 ] C7 H15 Cl N3 S3 + 272.0113 5.412 23.8 (295.0005, 3972.15)(567.0119, 1808.01)(273.019, 855.0)(545.03, 1285.83) FindByMolecularFeature C7 H15 Cl N3 S3 1 C7 H19 N8 O2 [ C7 H19 N8 O2, overall=23.71, db=0.00, mfg=47.42 ] C7 H19 N8 O2 + 247.1623 1.345 23.71 (517.3151, 758.55)(248.171, 571.19)(495.3307, 2233.49)(496.3378, 1021.46) FindByMolecularFeature C7 H19 N8 O2 1 C7 H2 Cl3 N2 O2 S2 [ C7 H2 Cl3 N2 O2 S2, overall=23.81, db=0.00, mfg=47.61 ] C7 H2 Cl3 N2 O2 S2 + 314.8621 7.722 23.81 (337.8516, 1033.19)(315.8691, 1341.59) FindByMolecularFeature C7 H2 Cl3 N2 O2 S2 1 C7 H20 N5 O2 [ C7 H20 N5 O2, overall=21.20, db=0.00, mfg=42.40 ] C7 H20 N5 O2 + 206.1604 1.125 21.2 (207.1679, 752.44)(430.3544, 2021.4) FindByMolecularFeature C7 H20 N5 O2 1 C7 H21 N4 O5 [ C7 H21 N4 O5, overall=41.78, db=0.00, mfg=83.56 ] C7 H21 N4 O5 + 241.1509 8.425 41.78 (242.1581, 13474.3)(243.1615, 1598.18) FindByMolecularFeature C7 H21 N4 O5 1 C7 H23 N7 O5 S [ C7 H23 N7 O5 S, overall=23.81, db=0.00, mfg=47.62 ] C7 H23 N7 O5 S + 317.1493 1.672 23.81 (318.1554, 733.27)(635.3067, 1232.47) FindByMolecularFeature C7 H23 N7 O5 S 1 C7 H3 Cl3 N6 O4 S3 [ C7 H3 Cl3 N6 O4 S3, overall=23.81, db=0.00, mfg=47.62 ] C7 H3 Cl3 N6 O4 S3 + 435.8424 6.074 23.81 (458.8302, 1183.43)(436.8516, 930.4) FindByMolecularFeature C7 H3 Cl3 N6 O4 S3 1 C75 C75 [ C14 H22 O4, overall=79.91, db=79.91, CAS ID=191282-48-1, METLIN ID=44901 ] 191282-48-1 C75 + 276.1327 7.628 79.91 (277.14, 3061.01)(278.145, 529.33) FindByMolecularFeature C14 H22 O4 1 C8 H11 Cl O4 S2 [ C8 H11 Cl O4 S2, overall=23.81, db=0.00, mfg=47.62 ] C8 H11 Cl O4 S2 + 269.9788 6.199 23.81 (292.968, 1188.18)(270.986, 2734.4) FindByMolecularFeature C8 H11 Cl O4 S2 1 C8 H16 [ C8 H16, overall=36.87, db=0.00, mfg=73.74 ] C8 H16 + 112.1251 1.039 36.87 (113.1324, 4173.37)(114.1352, 678.59) FindByMolecularFeature C8 H16 1 C8 H18 N4 O S [ C8 H18 N4 O S, overall=23.59, db=0.00, mfg=47.19 ] C8 H18 N4 O S + 218.1203 1.233 23.59 (219.1271, 1508.07)(236.1546, 1513.34) FindByMolecularFeature C8 H18 N4 O S 1 C8 H21 Cl N8 O2 [ C8 H21 Cl N8 O2, overall=23.80, db=0.00, mfg=47.60 ] C8 H21 Cl N8 O2 + 296.1477 2.753 23.8 (319.1373, 1249.58)(297.1548, 1970.96) FindByMolecularFeature C8 H21 Cl N8 O2 1 C8 H22 N2 O2 S2 [ C8 H22 N2 O2 S2, overall=23.73, db=0.00, mfg=47.47 ] C8 H22 N2 O2 S2 + 242.1132 1.571 23.73 (243.1229, 1021.59)(260.1459, 1977.07) FindByMolecularFeature C8 H22 N2 O2 S2 1 C8 H24 N4 O6 [ C8 H24 N4 O6, overall=23.81, db=0.00, mfg=47.61 ] C8 H24 N4 O6 + 272.1697 2.782 23.81 (295.1593, 581.15)(273.1769, 1906.44) FindByMolecularFeature C8 H24 N4 O6 1 C9 H13 N8 [ C9 H13 N8, overall=36.98, db=0.00, mfg=73.96 ] C9 H13 N8 + 233.1269 2.969 36.98 (256.1179, 1099.39)(234.1339, 4748.8)(235.1361, 989.51) FindByMolecularFeature C9 H13 N8 1 C9 H17 N3 O +5.614 [ C9 H17 N3 O, overall=42.99, db=0.00, mfg=85.97 ] C9 H17 N3 O +5.614 + 183.1372 5.614 42.99 (184.1445, 9196.42)(185.1477, 812.48) FindByMolecularFeature C9 H17 N3 O 1 C9 H18 N2 O +9.391 [ C9 H18 N2 O, overall=23.66, db=0.00, mfg=47.33 ] C9 H18 N2 O +9.391 + 170.1418 9.391 23.66 (171.1497, 1151.71)(188.1755, 4268.67) FindByMolecularFeature C9 H18 N2 O 1 C9 H19 N5 S [ C9 H19 N5 S, overall=23.38, db=0.00, mfg=46.75 ] C9 H19 N5 S + 229.1344 1.201 23.38 (252.1258, 899.44)(230.1406, 1844.96) FindByMolecularFeature C9 H19 N5 S 1 C9 H7 Cl N4 O [ C9 H7 Cl N4 O, overall=23.81, db=0.00, mfg=47.61 ] C9 H7 Cl N4 O + 222.032 2.148 23.81 (223.0395, 1961.27)(240.0647, 759.77) FindByMolecularFeature C9 H7 Cl N4 O 1 Canthiumine +1.508 Canthiumine [ C33 H36 N4 O4, overall=56.83, db=56.83, CAS ID=26195-90-4, KEGG ID=C10000, METLIN ID=68079 ] 26195-90-4 Canthiumine +1.508 + 569.3022 1.508 56.83 C10000 (570.3095, 3869.43)(571.3155, 1560.96) FindByMolecularFeature C33 H36 N4 O4 1 Capillartemisin A Capillartemisin A [ C19 H24 O4, overall=73.06, db=73.06, CAS ID=85819-52-9, KEGG ID=C17789, METLIN ID=71905 ] 85819-52-9 Capillartemisin A + 338.1487 2.93 73.06 C17789 (339.1559, 2882.03)(340.1589, 814.01) FindByMolecularFeature C19 H24 O4 1 Capillartemisin B +2.004 Capillartemisin B [ C19 H24 O4, overall=47.18, db=47.18, CAS ID=85819-51-8, KEGG ID=C17795, METLIN ID=71906 ] 85819-51-8 Capillartemisin B +2.004 + 316.1675 2.004 47.18 C17795 (339.1548, 1187.38)(317.1751, 2162.32) FindByMolecularFeature C19 H24 O4 1 Capsaicin Capsaicin [ C18 H29 N O3, overall=98.91, db=98.91, Lipid ID=LMFA08020085, METLIN ID=75467 ] Capsaicin + 307.2149 1.682 98.91 (308.2226, 933.17)(325.2487, 33523.3)(326.2523, 6639.9)(327.2546, 1282.01) FindByMolecularFeature C18 H29 N O3 1 LMFA08020085 carbenicillin carbenicillin [ C17 H18 N2 O6 S, overall=46.20, db=46.20, CAS ID=4697-36-3, KEGG ID=C06869, METLIN ID=3946 ] 4697-36-3 carbenicillin + 400.0728 2.004 46.2 C06869 (401.0801, 1861.41)(402.0833, 836.33) FindByMolecularFeature C17 H18 N2 O6 S 1 Carbidopa Carbidopa [ C10 H14 N2 O4, overall=69.38, db=69.38, CAS ID=28860-95-9, KEGG ID=C07562, METLIN ID=1500 ] 28860-95-9 Carbidopa + 226.0954 3.896 69.38 C07562 (227.1033, 1795.22)(228.0995, 653.97)(229.1011, 516.15)(244.1288, 4489.93)(245.1321, 993.73) FindByMolecularFeature C10 H14 N2 O4 1 Carbofuran Carbofuran [ C12 H15 N O3, overall=67.83, db=67.83, CAS ID=1563-66-2, KEGG ID=C14291, METLIN ID=44573 ] 1563-66-2 Carbofuran + 221.1059 6.681 67.83 C14291 (222.1131, 3566.86)(223.1176, 783.48) FindByMolecularFeature C12 H15 N O3 1 Cardiogenol C +1.418 Cardiogenol C [ C13 H16 N4 O2, overall=53.77, db=53.77, CAS ID=671225-39-1, METLIN ID=64802 ] 671225-39-1 Cardiogenol C +1.418 + 282.1107 1.418 53.77 (283.118, 2046.63)(284.1196, 760.32) FindByMolecularFeature C13 H16 N4 O2 1 Caribine Caribine [ C19 H22 N2 O3, overall=69.83, db=69.83, CAS ID=74483-60-6, KEGG ID=C08522, METLIN ID=67042 ] 74483-60-6 Caribine + 326.162 1.443 69.83 C08522 (327.1693, 4504.26)(328.1712, 1277.1) FindByMolecularFeature C19 H22 N2 O3 1 Carolinianine Carolinianine [ C16 H24 N2 O2, overall=65.16, db=65.16, CAS ID=36101-39-0, KEGG ID=C09856, METLIN ID=67969 ] 36101-39-0 Carolinianine + 276.1841 4.273 65.16 C09856 (277.1914, 4048.7)(278.1952, 1271.97) FindByMolecularFeature C16 H24 N2 O2 1 Carteolol +1.264 Carteolol [ C16 H24 N2 O3, overall=49.98, db=49.98, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +1.264 + 292.1818 1.264 49.98 C06874 (293.189, 2273.42)(294.1843, 1363.62) FindByMolecularFeature C16 H24 N2 O3 1 Carteolol +4.863 Carteolol [ C16 H24 N2 O3, overall=86.08, db=86.08, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +4.863 + 292.1786 4.863 86.08 C06874 (293.1859, 4089.75)(294.1895, 754.72) FindByMolecularFeature C16 H24 N2 O3 1 Carteolol +4.902 Carteolol [ C16 H24 N2 O3, overall=59.00, db=59.00, CAS ID=51781-06-7, KEGG ID=C06874, METLIN ID=1546 ] 51781-06-7 Carteolol +4.902 + 292.1785 4.902 59 C06874 (293.1857, 3054.31)(294.1895, 1533.85) FindByMolecularFeature C16 H24 N2 O3 1 Castanospermine Castanospermine [ C8 H15 N O4, overall=54.42, db=54.42, CAS ID=79831-76-8, KEGG ID=C02256, METLIN ID=65740 ] 79831-76-8 Castanospermine + 189.1005 1.787 54.42 C02256 (190.1078, 4336.08)(191.1146, 857.51) FindByMolecularFeature C8 H15 N O4 1 CAY10464 CAY10464 [ C15 H12 Cl2 O, overall=47.39, db=47.39, CAS ID=688348-37-0, METLIN ID=44936 ] 688348-37-0 CAY10464 + 295.0525 1.337 47.39 (296.0601, 2748.53)(591.1097, 912.76) FindByMolecularFeature C15 H12 Cl2 O 1 CAY10492 CAY10492 [ C17 H22 N3 O2, overall=41.39, db=41.39, CAS ID=252978-89-5, METLIN ID=44967 ] 252978-89-5 CAY10492 + 300.1712 3.073 41.39 (323.1622, 1603.84)(301.1771, 2251.11) FindByMolecularFeature C17 H22 N3 O2 1 CAY10492 +1.611 CAY10492 [ C17 H22 N3 O2, overall=61.90, db=61.90, CAS ID=252978-89-5, METLIN ID=44967 ] 252978-89-5 CAY10492 +1.611 + 300.171 1.611 61.9 (301.1783, 2387.53)(302.1807, 882.84) FindByMolecularFeature C17 H22 N3 O2 1 CAY10514 CAY10514 [ C20 H28 O4, overall=72.57, db=72.57, CAS ID=868526-38-9, METLIN ID=45155 ] 868526-38-9 CAY10514 + 332.2006 4.873 72.57 (333.2079, 4653.71)(334.2077, 1007.78) FindByMolecularFeature C20 H28 O4 1 CAY10580 CAY10580 [ C19 H35 N O4, overall=57.58, db=57.58, CAS ID=64054-40-6, METLIN ID=45720 ] 64054-40-6 CAY10580 + 341.2547 1.126 57.58 (342.2619, 4154.99)(343.2654, 1393.21) FindByMolecularFeature C19 H35 N O4 1 CBHA CBHA [ C10 H10 N2 O4, overall=59.42, db=59.42, CAS ID=174664-65-4, METLIN ID=44839 ] 174664-65-4 CBHA + 239.0907 4.004 59.42 (240.0979, 2586.85)(241.1016, 808.0) FindByMolecularFeature C10 H10 N2 O4 1 Cerivastatin Cerivastatin [ C26 H34 F N O5, overall=60.72, db=60.72, CAS ID=145599-86-6, KEGG ID=C07966, METLIN ID=66775 ] 145599-86-6 Cerivastatin + 481.222 2.846 60.72 C07966 (482.2293, 1609.24)(483.2309, 721.96)(484.2424, 996.98) FindByMolecularFeature C26 H34 F N O5 1 Chalcomycin Chalcomycin [ C35 H56 O14, overall=63.16, db=63.16, CAS ID=20283-48-1, KEGG ID=C15678, METLIN ID=71013 ] 20283-48-1 Chalcomycin + 717.3944 1.068 63.16 C15678 (718.4016, 2091.73)(719.4038, 1043.28) FindByMolecularFeature C35 H56 O14 1 Chamazulene +1.572 Chamazulene [ C14 H16, overall=41.97, db=41.97, KEGG ID=C09633, METLIN ID=41200 ] Chamazulene +1.572 + 184.1257 1.572 41.97 C09633 (185.1314, 1238.5)(369.2609, 949.55) FindByMolecularFeature C14 H16 1 Chlorbufam Chlorbufam [ C11 H10 Cl N O2, overall=51.28, db=51.28, CAS ID=1967-16-4, KEGG ID=C19060, METLIN ID=72808 ] 1967-16-4 Chlorbufam + 240.0675 1.042 51.28 C19060 (241.0748, 3185.92)(242.0751, 640.71) FindByMolecularFeature C11 H10 Cl N O2 1 Chloromethiuron Chloromethiuron [ C10 H13 Cl N2 S, overall=55.51, db=55.51, CAS ID=28217-97-2, KEGG ID=C19026, METLIN ID=72777 ] 28217-97-2 Chloromethiuron + 245.0744 1.575 55.51 C19026 (246.0817, 2961.69)(247.0841, 652.58) FindByMolecularFeature C10 H13 Cl N2 S 1 ciclopirox +6.818 ciclopirox [ C12 H17 N O2, overall=54.44, db=54.44, CAS ID=29342-05-0, METLIN ID=3961 ] 29342-05-0 ciclopirox +6.818 + 207.1267 6.818 54.44 (208.134, 2972.18)(209.1352, 1064.13) FindByMolecularFeature C12 H17 N O2 1 Cilazapril Cilazapril [ C22 H31 N3 O5, overall=67.49, db=67.49, CAS ID=92077-78-6, KEGG ID=C11693, METLIN ID=1748 ] 92077-78-6 Cilazapril + 417.2254 6.487 67.49 C11693 (418.2327, 1705.15)(419.2379, 592.66) FindByMolecularFeature C22 H31 N3 O5 1 Cinchonidinone Cinchonidinone [ C19 H20 N2 O, overall=63.60, db=63.60, KEGG ID=C16846, METLIN ID=71382 ] Cinchonidinone + 314.1412 8.932 63.6 C16846 (315.1485, 3415.43)(316.1517, 1049.17) FindByMolecularFeature C19 H20 N2 O 1 Cinnamodial Cinnamodial [ C17 H24 O5, overall=53.43, db=53.43, CAS ID=23599-45-3, KEGG ID=C09638, METLIN ID=67857 ] 23599-45-3 Cinnamodial + 325.1898 1.728 53.43 C09638 (326.1971, 2366.05)(327.2013, 1476.12) FindByMolecularFeature C17 H24 O5 1 Ciprofloxacin Ciprofloxacin [ C17 H18 F N3 O3, overall=56.52, db=56.52, CAS ID=85721-33-1, KEGG ID=C05349, METLIN ID=1772 ] 85721-33-1 Ciprofloxacin + 348.1595 2.487 56.52 C05349 (349.1668, 1756.85)(350.168, 705.93) FindByMolecularFeature C17 H18 F N3 O3 1 cis-Zeatin +5.183 cis-Zeatin [ C10 H13 N5 O, overall=74.09, db=74.09, CAS ID=, KEGG ID=C15545, METLIN ID=64074 ] cis-Zeatin +5.183 + 219.1125 5.183 74.09 C15545 (220.1198, 3827.04)(221.123, 758.65) FindByMolecularFeature C10 H13 N5 O 1 Citrinin Citrinin [ C13 H14 O5, overall=41.82, db=41.82, CAS ID=518-75-2, KEGG ID=C16765, METLIN ID=71325 ] 518-75-2 Citrinin + 267.1111 6.512 41.82 C16765 (268.1184, 1775.6)(269.1156, 832.93) FindByMolecularFeature C13 H14 O5 1 Clionamide Clionamide [ C19 H18 Br N3 O4, overall=48.14, db=48.14, CAS ID=68835-91-6, KEGG ID=C17092, METLIN ID=71553 ] 68835-91-6 Clionamide + 448.0757 1.088 48.14 C17092 (449.0829, 3133.91)(450.0792, 1255.94) FindByMolecularFeature C19 H18 Br N3 O4 1 Cobalt-precorrin 5A Cobalt-precorrin 5A [ C45 H52 Co N4 O16, overall=42.98, db=42.98, CAS ID=, KEGG ID=C16242, METLIN ID=63949 ] Cobalt-precorrin 5A + 985.2592 1.026 42.98 C16242 (986.2665, 3111.72)(987.2656, 1316.31) FindByMolecularFeature C45 H52 Co N4 O16 1 Codeine Codeine [ C18 H21 N O3, overall=49.99, db=49.99, CAS ID=76-57-3, KEGG ID=C06174, METLIN ID=498, HMP ID=HMDB04995 ] 76-57-3 Codeine + 299.153 1.221 49.99 C06174 (300.1603, 1736.78)(301.1588, 757.79) FindByMolecularFeature C18 H21 N O3 1 HMDB04995 Compound III(S) Compound III(S) [ C22 H30 N2 O3, overall=26.84, db=26.84, KEGG ID=C06495, METLIN ID=66417 ] Compound III(S) + 387.2547 1.067 26.84 C06495 (388.262, 2580.55)(389.2685, 1307.68) FindByMolecularFeature C22 H30 N2 O3 1 Confertifolin +1.234 Confertifolin [ C15 H22 O2, overall=47.07, db=47.07, CAS ID=1811-23-0, KEGG ID=C09376, METLIN ID=67643 ] 1811-23-0 Confertifolin +1.234 + 234.1618 1.234 47.07 C09376 (235.1689, 1527.39)(469.3319, 814.35) FindByMolecularFeature C15 H22 O2 1 Conhydrine +9.368 Conhydrine [ C8 H17 N O, overall=60.90, db=60.90, CAS ID=495-20-5, KEGG ID=C19983, METLIN ID=73470 ] 495-20-5 Conhydrine +9.368 + 160.1574 9.368 60.9 C19983 (161.1647, 5201.2)(162.1682, 1376.24) FindByMolecularFeature C8 H17 N O 1 Convoline +1.586 Convoline [ C16 H21 N O5, overall=47.41, db=47.41, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ] 89783-61-9 Convoline +1.586 + 307.1409 1.586 47.41 C10855 (308.149, 2160.82)(325.1719, 893.0) FindByMolecularFeature C16 H21 N O5 1 Convoline +1.65 Convoline [ C16 H21 N O5, overall=47.61, db=47.61, CAS ID=89783-61-9, KEGG ID=C10855, METLIN ID=68633 ] 89783-61-9 Convoline +1.65 + 307.1409 1.65 47.61 C10855 (308.1492, 1434.56)(325.1737, 1315.92) FindByMolecularFeature C16 H21 N O5 1 Coprine +5.741 Coprine [ C8 H14 N2 O4, overall=47.60, db=47.60, CAS ID=58919-61-2, KEGG ID=C08271, METLIN ID=66878 ] 58919-61-2 Coprine +5.741 + 202.0955 5.741 47.6 C08271 (225.0849, 976.27)(203.1027, 3760.46) FindByMolecularFeature C8 H14 N2 O4 1 Corpaine Corpaine [ C20 H19 N O6, overall=51.70, db=51.70, CAS ID=31002-20-7, KEGG ID=C09393, METLIN ID=67657 ] 31002-20-7 Corpaine + 391.103 1.054 51.7 C09393 (392.1103, 2976.94)(393.1082, 1033.94) FindByMolecularFeature C20 H19 N O6 1 Cryptophorine Cryptophorine [ C17 H27 N O, overall=67.03, db=67.03, CAS ID=56022-14-1, KEGG ID=C10139, METLIN ID=68146 ] 56022-14-1 Cryptophorine + 283.19 5.476 67.03 C10139 (284.1973, 2555.03)(285.2014, 740.43) FindByMolecularFeature C17 H27 N O 1 Cucumopine Cucumopine [ C11 H13 N3 O6, overall=24.08, db=24.08, CAS ID=110342-24-0, KEGG ID=C08475, METLIN ID=67006 ] 110342-24-0 Cucumopine + 278.1238 6.407 24.08 C08475 (301.1113, 2435.24)(279.1332, 1452.95) FindByMolecularFeature C11 H13 N3 O6 1 Cyanofenphos Cyanofenphos [ C15 H14 N O2 P S, overall=66.38, db=66.38, CAS ID=13067-93-1, KEGG ID=C18973, METLIN ID=72732 ] 13067-93-1 Cyanofenphos + 325.0305 2.166 66.38 C18973 (326.0378, 2692.67)(327.0399, 706.64) FindByMolecularFeature C15 H14 N O2 P S 1 Cycleanine Cycleanine [ C38 H42 N2 O6, overall=61.61, db=61.61, CAS ID=518-94-5, KEGG ID=C17387, METLIN ID=71656 ] 518-94-5 Cycleanine + 622.3003 3.921 61.61 C17387 (623.3075, 4993.8)(624.3104, 1950.15)(625.3179, 1045.99) FindByMolecularFeature C38 H42 N2 O6 1 cyclohexylammonium +4.773 cyclohexylammonium [ C6 H13 N, overall=48.57, db=48.57, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ] 108-91-8 cyclohexylammonium +4.773 + 99.1047 4.773 48.57 C00571 (100.112, 17490.03)(101.1121, 4359.42) FindByMolecularFeature C6 H13 N 1 cyclohexylammonium +8.543 cyclohexylammonium [ C6 H13 N, overall=47.25, db=47.25, CAS ID=108-91-8, KEGG ID=C00571, METLIN ID=4139 ] 108-91-8 cyclohexylammonium +8.543 + 99.1046 8.543 47.25 C00571 (100.1119, 5438.79)(117.1384, 7442.95) FindByMolecularFeature C6 H13 N 1 Cymather aldehyde methyl ester +1.436 Cymather aldehyde methyl ester [ C12 H18 O3, overall=47.28, db=47.28, METLIN ID=65405 ] Cymather aldehyde methyl ester +1.436 + 210.1249 1.436 47.28 (211.1326, 3271.36)(228.1579, 1666.86) FindByMolecularFeature C12 H18 O3 1 Cynometrine Cynometrine [ C16 H19 N3 O2, overall=48.92, db=48.92, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ] 50656-83-2 Cynometrine + 307.1268 2.05 48.92 C10587 (308.134, 3970.52)(309.1382, 1146.7) FindByMolecularFeature C16 H19 N3 O2 1 Cynometrine +2.098 Cynometrine [ C16 H19 N3 O2, overall=63.65, db=63.65, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ] 50656-83-2 Cynometrine +2.098 + 307.127 2.098 63.65 C10587 (308.1342, 11424.56)(309.1366, 1945.81) FindByMolecularFeature C16 H19 N3 O2 1 Cynometrine +2.126 Cynometrine [ C16 H19 N3 O2, overall=62.04, db=62.04, CAS ID=50656-83-2, KEGG ID=C10587, METLIN ID=68408 ] 50656-83-2 Cynometrine +2.126 + 307.1268 2.126 62.04 C10587 (308.1341, 12076.15)(309.1366, 1938.99) FindByMolecularFeature C16 H19 N3 O2 1 Cyromazine Cyromazine [ C6 H10 N6, overall=44.76, db=44.76, CAS ID=66215-27-8, KEGG ID=C14147, METLIN ID=69834 ] 66215-27-8 Cyromazine + 166.0974 1.113 44.76 C14147 (167.1047, 4062.18)(350.2292, 645.63) FindByMolecularFeature C6 H10 N6 1 Cys Asn His Cys Asn His [ C13 H20 N6 O5 S, overall=56.82, db=56.82, METLIN ID=20723 ] Cys Asn His + 372.1225 1.388 56.82 (373.1298, 2064.3)(374.1308, 965.63) FindByMolecularFeature C13 H20 N6 O5 S 1 D-1-Piperideine-2-carboxylic acid D-1-Piperideine-2-carboxylic acid [ C6 H9 N O2, overall=53.09, db=53.09, CAS ID=2756-89-0, KEGG ID=C01258, METLIN ID=5992, HMP ID=HMDB01084 ] 2756-89-0 D-1-Piperideine-2-carboxylic acid + 127.0647 6.279 53.09 C01258 (128.072, 4403.66)(129.0738, 853.64) FindByMolecularFeature C6 H9 N O2 1 HMDB01084 DAN-1 EE DAN-1 EE [ C20 H20 N2 O2, overall=74.25, db=74.25, METLIN ID=64880 ] DAN-1 EE + 320.1509 6.528 74.25 (321.1582, 3678.77)(322.1649, 892.22) FindByMolecularFeature C20 H20 N2 O2 1 DAUDA DAUDA [ C23 H34 N2 O4 S, overall=47.27, db=47.27, CAS ID=73025-02-2, METLIN ID=44899 ] 73025-02-2 DAUDA + 434.228 1.414 47.27 (435.2353, 1433.8)(436.2267, 1133.54) FindByMolecularFeature C23 H34 N2 O4 S 1 D-Camphorsulfonate D-Camphorsulfonate [ C10 H16 O4 S, overall=26.36, db=26.36, CAS ID=3144-16-9, KEGG ID=D00612, METLIN ID=2955 ] 3144-16-9 D-Camphorsulfonate + 249.1044 6.326 26.36 D00612 (250.1117, 3895.41)(251.1249, 986.22) FindByMolecularFeature C10 H16 O4 S 1 Deamino-?-keto-demethylphosphinothricin Deamino-?-keto-demethylphosphinothricin [ C4 H7 O5 P, overall=36.76, db=36.76, CAS ID=, KEGG ID=C17948, METLIN ID=63599 ] Deamino-?-keto-demethylphosphinothricin + 166.0056 8.525 36.76 C17948 (167.0128, 4404.46)(168.0162, 1040.99) FindByMolecularFeature C4 H7 O5 P 1 Debromohymenialdisine Debromohymenialdisine [ C11 H11 N5 O2, overall=58.27, db=58.27, KEGG ID=C19897, METLIN ID=73418 ] Debromohymenialdisine + 262.1162 6.446 58.27 C19897 (263.1235, 2926.57)(264.1305, 731.64) FindByMolecularFeature C11 H11 N5 O2 1 decanamide +4.133 decanamide [ C10 H21 N O, overall=58.58, db=58.58, Lipid ID=LMFA08010005, METLIN ID=46554 ] decanamide +4.133 + 171.1619 4.133 58.58 (172.1691, 2174.02)(173.1725, 806.73) FindByMolecularFeature C10 H21 N O 1 LMFA08010005 Decanoyl m-Nitroaniline Decanoyl m-Nitroaniline [ C16 H24 N2 O3, overall=59.22, db=59.22, CAS ID=72298-61-4, METLIN ID=64925 ] 72298-61-4 Decanoyl m-Nitroaniline + 314.158 4.575 59.22 (315.1653, 2275.95)(316.1791, 678.57) FindByMolecularFeature C16 H24 N2 O3 1 Dehydrojuvabione Dehydrojuvabione [ C16 H24 O3, overall=60.25, db=60.25, CAS ID=16060-78-9, KEGG ID=C09657, METLIN ID=67865 ] 16060-78-9 Dehydrojuvabione + 286.1533 6.928 60.25 C09657 (287.1606, 2087.15)(288.1667, 619.01) FindByMolecularFeature C16 H24 O3 1 Delcorine +1.282 Delcorine [ C26 H41 N O7, overall=58.69, db=58.69, CAS ID=52358-55-1, KEGG ID=C08675, METLIN ID=67110 ] 52358-55-1 Delcorine +1.282 + 479.2895 1.282 58.69 C08675 (480.2968, 2759.9)(481.3011, 1224.25) FindByMolecularFeature C26 H41 N O7 1 delta-Guanidinovaleric acid delta-Guanidinovaleric acid [ C6 H13 N3 O2, overall=44.38, db=44.38, CAS ID=462-93-1, KEGG ID=C13688, METLIN ID=69638 ] 462-93-1 delta-Guanidinovaleric acid + 159.1004 6.058 44.38 C13688 (160.1077, 8886.45)(161.1017, 1642.73) FindByMolecularFeature C6 H13 N3 O2 1 Deoxycytidine +7.743 Deoxycytidine [ C9 H13 N3 O4, overall=53.14, db=53.14, CAS ID=951-77-9, KEGG ID=C00881, METLIN ID=3367, HMP ID=HMDB00014 ] 951-77-9 Deoxycytidine +7.743 + 227.0909 7.743 53.14 C00881 (228.0982, 2610.55)(229.0987, 1016.97) FindByMolecularFeature C9 H13 N3 O4 1 HMDB00014 Desmethyldeschlorobenzoyl Indomethacin Desmethyldeschlorobenzoyl Indomethacin [ C10 H9 N O3, overall=75.17, db=75.17, CAS ID=71982-15-5, METLIN ID=828 ] 71982-15-5 Desmethyldeschlorobenzoyl Indomethacin + 191.0586 2.215 75.17 (192.0659, 4806.54)(193.0691, 889.36) FindByMolecularFeature C10 H9 N O3 1 Desmethylpirenzepine +1.578 Desmethylpirenzepine [ C18 H19 N5 O2, overall=64.05, db=64.05, CAS ID=63257-31-8, METLIN ID=1975 ] 63257-31-8 Desmethylpirenzepine +1.578 + 337.1543 1.578 64.05 (338.1616, 2867.52)(339.1604, 875.46) FindByMolecularFeature C18 H19 N5 O2 1 Dexnorfenfluramine Dexnorfenfluramine [ C10 H12 F3 N, overall=69.31, db=69.31, CAS ID=19036-73-8, METLIN ID=1957 ] 19036-73-8 Dexnorfenfluramine + 203.0914 6.97 69.31 (204.0987, 3078.19)(205.1014, 611.75) FindByMolecularFeature C10 H12 F3 N 1 dexpanthenol +6.741 dexpanthenol [ C9 H19 N O4, overall=46.36, db=46.36, CAS ID=81-13-0, KEGG ID=C05944, METLIN ID=3978 ] 81-13-0 dexpanthenol +6.741 + 205.1329 6.741 46.36 C05944 (228.1231, 2995.5)(206.1392, 3566.64) FindByMolecularFeature C9 H19 N O4 1 DG(14:1(9Z)/14:1(9Z)/0:0) DG(14:1(9Z)/14:1(9Z)/0:0) [ C31 H56 O5, overall=72.86, db=72.86, METLIN ID=58673, HMP ID=HMDB07038 ] DG(14:1(9Z)/14:1(9Z)/0:0) + 525.439 3.853 72.86 (526.4462, 6689.48)(527.448, 2483.74) FindByMolecularFeature C31 H56 O5 1 HMDB07038 DG(16:0/22:2(13Z,16Z)/0:0)[iso2] DG(16:0/22:2(13Z,16Z)/0:0)[iso2] [ C41 H76 O5, overall=56.45, db=56.45, Lipid ID=LMGL02010127, CAS ID=, METLIN ID=4436 ] DG(16:0/22:2(13Z,16Z)/0:0)[iso2] + 665.5988 3.717 56.45 (666.606, 3320.0)(667.6084, 1745.46) FindByMolecularFeature C41 H76 O5 1 LMGL02010127 DG(16:1(9Z)/14:1(9Z)/0:0) DG(16:1(9Z)/14:1(9Z)/0:0) [ C33 H60 O5, overall=76.58, db=76.58, METLIN ID=58741, HMP ID=HMDB07125 ] DG(16:1(9Z)/14:1(9Z)/0:0) + 553.4704 3.82 76.58 (554.4776, 4200.21)(555.4809, 1452.25) FindByMolecularFeature C33 H60 O5 1 HMDB07125 DG(18:1(9Z)/22:1(13Z)/0:0)[iso2] DG(18:1(9Z)/22:1(13Z)/0:0)[iso2] [ C43 H80 O5, overall=67.56, db=67.56, Lipid ID=LMGL02010169, CAS ID=, METLIN ID=4511 ] DG(18:1(9Z)/22:1(13Z)/0:0)[iso2] + 693.6271 3.712 67.56 (694.6343, 2044.53)(695.637, 988.76) FindByMolecularFeature C43 H80 O5 1 LMGL02010169 D-Glutamine +7.103 D-Glutamine [ C5 H10 N2 O3, overall=47.53, db=47.53, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ] 5959-95-5 D-Glutamine +7.103 + 146.0697 7.103 47.53 C00819 (147.0763, 1244.53)(293.1498, 928.51) FindByMolecularFeature C5 H10 N2 O3 1 Diacetyl +7.476 Diacetyl [ C4 H6 O2, overall=69.59, db=69.59, CAS ID=431-03-8, KEGG ID=C00741, METLIN ID=6921, HMP ID=HMDB03407 ] 431-03-8 Diacetyl +7.476 + 86.0368 7.476 69.59 C00741 (87.0441, 15508.61)(88.0476, 2095.02) FindByMolecularFeature C4 H6 O2 1 HMDB03407 Dibekacin Dibekacin [ C18 H37 N5 O8, overall=54.23, db=54.23, CAS ID=34493-98-6, METLIN ID=44334 ] 34493-98-6 Dibekacin + 468.2891 7.504 54.23 (469.2963, 766.49)(470.2995, 852.47) FindByMolecularFeature C18 H37 N5 O8 1 Dibekacin +3.748 Dibekacin [ C18 H37 N5 O8, overall=76.32, db=76.32, CAS ID=34493-98-6, METLIN ID=44334 ] 34493-98-6 Dibekacin +3.748 + 468.289 3.748 76.32 (469.2963, 4909.08)(470.3, 957.52) FindByMolecularFeature C18 H37 N5 O8 1 Diethofencarb Diethofencarb [ C14 H21 N O4, overall=54.82, db=54.82, CAS ID=87130-20-9, KEGG ID=C11077, METLIN ID=68820 ] 87130-20-9 Diethofencarb + 289.1286 6.498 54.82 C11077 (290.1358, 2329.58)(291.144, 680.05) FindByMolecularFeature C14 H21 N O4 1 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +6.216 Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate [ C9 H16 O5, overall=41.00, db=41.00, KEGG ID=C04587, METLIN ID=66217 ] Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +6.216 + 221.1267 6.216 41 C04587 (222.134, 2171.5)(223.1407, 827.24)(224.1281, 1056.53) FindByMolecularFeature C9 H16 O5 1 Diethylcarbamazine N-Oxide Diethylcarbamazine N-Oxide [ C10 H21 N3 O2, overall=62.95, db=62.95, CAS ID=34812-73-2, METLIN ID=2005 ] 34812-73-2 Diethylcarbamazine N-Oxide + 215.1631 7.037 62.95 (216.1704, 4333.24)(217.1731, 1177.49) FindByMolecularFeature C10 H21 N3 O2 1 diginatigenin diginatigenin [ C23 H34 O6, overall=47.17, db=47.17, Lipid ID=LMST01120002, METLIN ID=57772 ] diginatigenin + 406.2345 1.349 47.17 (407.2424, 1320.07)(813.4723, 951.01) FindByMolecularFeature C23 H34 O6 1 LMST01120002 Digitoxigenin Digitoxigenin [ C23 H34 O4, overall=62.43, db=62.43, Lipid ID=LMST01120001, CAS ID=143-62-4, METLIN ID=2045 ] 143-62-4 Digitoxigenin + 374.2456 3.254 62.43 (375.2528, 2639.66)(376.2554, 1107.65) FindByMolecularFeature C23 H34 O4 1 LMST01120001 Dihydro-7-Desacetyldeoxygedunin Dihydro-7-Desacetyldeoxygedunin [ C26 H34 O5, overall=63.01, db=63.01, CAS ID=, METLIN ID=43755 ] Dihydro-7-Desacetyldeoxygedunin + 426.2405 1.905 63.01 (427.2478, 2564.76)(428.2502, 1131.66) FindByMolecularFeature C26 H34 O5 1 Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene [ C41 H60 O, overall=61.91, db=61.91, Lipid ID=LMPR01070138, KEGG ID=C15886, METLIN ID=41393 ] Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene + 585.4912 1.078 61.91 C15886 (586.4984, 1625.09)(587.5038, 887.51) FindByMolecularFeature C41 H60 O 1 LMPR01070138 Dihydropicromycin Dihydropicromycin [ C28 H49 N O8, overall=47.75, db=47.75, CAS ID=27656-56-0, KEGG ID=C15755, METLIN ID=71086 ] 27656-56-0 Dihydropicromycin + 527.3476 1.347 47.75 C15755 (528.3548, 1328.07)(529.3494, 1162.98)(530.3669, 1896.0) FindByMolecularFeature C28 H49 N O8 1 Dihydroxymelphalan +7.351 Dihydroxymelphalan [ C13 H20 N2 O4, overall=56.20, db=56.20, CAS ID=72143-20-5, METLIN ID=1126 ] 72143-20-5 Dihydroxymelphalan +7.351 + 268.1419 7.351 56.2 (269.1492, 2516.13)(270.151, 907.04) FindByMolecularFeature C13 H20 N2 O4 1 Diisopropyl sulfate +1.59 Diisopropyl sulfate [ C6 H14 O4 S, overall=45.42, db=45.42, CAS ID=2973-10-6, KEGG ID=C19230, METLIN ID=72953 ] 10/6/2973 Diisopropyl sulfate +1.59 + 199.0854 1.59 45.42 C19230 (200.0926, 3808.41)(201.1027, 899.4) FindByMolecularFeature C6 H14 O4 S 1 Dikegulac Dikegulac [ C12 H18 O7, overall=45.12, db=45.12, CAS ID=18467-77-1, KEGG ID=C18825, METLIN ID=72590 ] 18467-77-1 Dikegulac + 274.106 2.267 45.12 C18825 (275.1131, 987.19)(292.1399, 2153.88) FindByMolecularFeature C12 H18 O7 1 DIMBOA DIMBOA [ C9 H9 N O5, overall=27.62, db=27.62, CAS ID=15893-52-4, KEGG ID=C04720, METLIN ID=66248 ] 15893-52-4 DIMBOA + 211.0458 6.068 27.62 C04720 (234.0355, 941.07)(212.053, 3493.66) FindByMolecularFeature C9 H9 N O5 1 Dimebolin +1.339 Dimebolin [ C21 H25 N3, overall=60.41, db=60.41, CAS ID=3613-73-8, METLIN ID=45332 ] 3613-73-8 Dimebolin +1.339 + 168.1154 1.339 60.41 (169.1224, 954.52)(337.2382, 1606.4)(338.2401, 661.96) FindByMolecularFeature C21 H25 N3 1 Dimepiperate Dimepiperate [ C15 H21 N O S, overall=25.58, db=25.58, CAS ID=61432-55-1, KEGG ID=C14571, METLIN ID=70166 ] 61432-55-1 Dimepiperate + 263.1372 6.695 25.58 C14571 (264.1444, 1959.9)(281.1709, 674.76) FindByMolecularFeature C15 H21 N O S 1 Dimetacrine Dimetacrine [ C20 H26 N2, overall=80.95, db=80.95, CAS ID=3759-07-7, KEGG ID=C12959, METLIN ID=69516 ] 7/7/3759 Dimetacrine + 294.2084 1.104 80.95 C12959 (295.2157, 8391.83)(296.2202, 1887.87) FindByMolecularFeature C20 H26 N2 1 Dimethachlor +4.159 Dimethachlor [ C13 H18 Cl N O2, overall=56.00, db=56.00, CAS ID=50563-36-5, KEGG ID=C18718, METLIN ID=72494 ] 50563-36-5 Dimethachlor +4.159 + 255.1035 4.159 56 C18718 (256.1108, 4514.71)(257.1142, 1033.01) FindByMolecularFeature C13 H18 Cl N O2 1 Dimethylaminoethyl reserpilinate +6.059 Dimethylaminoethyl reserpilinate [ C26 H35 N3 O5, overall=39.85, db=39.85, CAS ID=3735-84-0, KEGG ID=C13441, METLIN ID=69577 ] 3735-84-0 Dimethylaminoethyl reserpilinate +6.059 + 469.2619 6.059 39.85 C13441 (470.2669, 1184.03)(956.5624, 1016.65)(957.5656, 783.39) FindByMolecularFeature C26 H35 N3 O5 1 Dinoflagellate luciferin +1.464 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=51.37, db=51.37, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +1.464 + 294.148 1.464 51.37 C19704 (295.1548, 551.04)(589.3036, 1360.91)(590.3082, 934.18) FindByMolecularFeature C33 H40 N4 O6 1 Dinoflagellate luciferin +2.467 Dinoflagellate luciferin [ C33 H40 N4 O6, overall=77.44, db=77.44, KEGG ID=C19704, METLIN ID=73308 ] Dinoflagellate luciferin +2.467 + 588.2945 2.467 77.44 C19704 (589.3018, 6529.64)(590.3054, 2133.08)(591.313, 1106.91) FindByMolecularFeature C33 H40 N4 O6 1 Diphenidol Diphenidol [ C21 H27 N O, overall=60.06, db=60.06, CAS ID=972-02-1, KEGG ID=C06961, METLIN ID=66565 ] 972-02-1 Diphenidol + 331.1909 1.471 60.06 C06961 (332.1982, 3568.14)(333.2032, 1452.3) FindByMolecularFeature C21 H27 N O 1 Disinomenine Disinomenine [ C38 H44 N2 O8, overall=42.63, db=42.63, KEGG ID=C16954, METLIN ID=71457 ] Disinomenine + 656.3072 2.778 42.63 C16954 (679.2971, 1464.01)(657.3128, 895.27) FindByMolecularFeature C38 H44 N2 O8 1 Dithiopyr Dithiopyr [ C15 H16 F5 N O2 S2, overall=55.43, db=55.43, CAS ID=97886-45-8, KEGG ID=C18826, METLIN ID=72591 ] 97886-45-8 Dithiopyr + 418.0794 0.722 55.43 C18826 (419.0867, 2480.02)(420.0897, 918.77) FindByMolecularFeature C15 H16 F5 N O2 S2 1 Divinylchlorophyll a Divinylchlorophyll a [ C55 H70 Mg N4 O5, overall=73.46, db=73.46, CAS ID=, KEGG ID=C11850, METLIN ID=63919 ] Divinylchlorophyll a + 907.5446 1.787 73.46 C11850 (908.5519, 6348.42)(909.5558, 3688.15)(910.5578, 1160.86) FindByMolecularFeature C55 H70 Mg N4 O5 1 DL-Cycloserine DL-Cycloserine [ C3 H6 N2 O2, overall=47.62, db=47.62, CAS ID=68-39-3, KEGG ID=C06682, METLIN ID=66492 ] 68-39-3 DL-Cycloserine + 102.0429 6.617 47.62 C06682 (125.0319, 671.46)(103.0502, 1877.53) FindByMolecularFeature C3 H6 N2 O2 1 DL-Methionine sulfoxide DL-Methionine sulfoxide [ C5 H11 N O3 S, overall=67.10, db=67.10, CAS ID=62697-73-8, KEGG ID=, METLIN ID=6428, HMP ID=HMDB02005 ] 62697-73-8 DL-Methionine sulfoxide + 165.0462 7.643 67.1 (166.0535, 6477.34)(167.0563, 971.8) FindByMolecularFeature C5 H11 N O3 S 1 HMDB02005 DMXB-A DMXB-A [ C19 H20 N2 O2, overall=47.21, db=47.21, KEGG ID=C19905, METLIN ID=73425 ] DMXB-A + 308.1527 8.053 47.21 C19905 (309.1601, 2540.89)(617.3112, 1074.15) FindByMolecularFeature C19 H20 N2 O2 1 D-Mycinose D-Mycinose [ C8 H16 O5, overall=38.65, db=38.65, KEGG ID=C11913, METLIN ID=69246 ] D-Mycinose + 192.1012 5.694 38.65 C11913 (215.0904, 1611.47)(193.1086, 1031.29) FindByMolecularFeature C8 H16 O5 1 D-Mycinose +1.374 D-Mycinose [ C8 H16 O5, overall=34.43, db=34.43, KEGG ID=C11913, METLIN ID=69246 ] D-Mycinose +1.374 + 209.1264 1.374 34.43 C11913 (210.1337, 2631.3)(211.1333, 569.27)(212.131, 991.66) FindByMolecularFeature C8 H16 O5 1 dolichyl D-xylosyl phosphates dolichyl D-xylosyl phosphates [ C30 H53 O8 P, overall=56.75, db=56.75, Lipid ID=LMPR03080011, KEGG ID=C01191, METLIN ID=53859 ] dolichyl D-xylosyl phosphates + 572.3518 3.29 56.75 C01191 (573.3591, 5707.51)(574.3609, 1949.35) FindByMolecularFeature C30 H53 O8 P 1 LMPR03080011 Dopamine quinone Dopamine quinone [ C8 H9 N O2, overall=57.04, db=57.04, CAS ID=50673-96-6, KEGG ID=C17755, METLIN ID=64470 ] 50673-96-6 Dopamine quinone + 151.0634 7.89 57.04 C17755 (152.0706, 2592.26)(153.0725, 730.3) FindByMolecularFeature C8 H9 N O2 1 DPPP DPPP [ C28 H19 P, overall=64.83, db=64.83, CAS ID=110231-30-6, METLIN ID=64850 ] 110231-30-6 DPPP + 403.1503 2.913 64.83 (404.1575, 2907.88)(405.1645, 848.99) FindByMolecularFeature C28 H19 P 1 D-Thevetose D-Thevetose [ C7 H14 O5, overall=21.79, db=21.79, KEGG ID=C16287, METLIN ID=71174 ] D-Thevetose + 178.0862 1.274 21.79 C16287 (179.0926, 4537.19)(196.1206, 5033.89) FindByMolecularFeature C7 H14 O5 1 Elaidic carnitine Elaidic carnitine [ C25 H48 N O4, overall=47.53, db=47.53, METLIN ID=58415, HMP ID=HMDB06464 ] Elaidic carnitine + 408.3234 1.065 47.53 (409.3296, 1455.54)(426.3576, 3842.12) FindByMolecularFeature C25 H48 N O4 1 HMDB06464 Elastin Elastin [ C27 H48 N6 O6, overall=48.25, db=48.25, CAS ID=9007-58-3, KEGG ID=C00373, METLIN ID=65514 ] 9007-58-3 Elastin + 552.3668 1.369 48.25 C00373 (553.3741, 1553.79)(554.3741, 813.75) FindByMolecularFeature C27 H48 N6 O6 1 emedastine +1.226 emedastine [ C17 H26 N4 O, overall=61.22, db=61.22, CAS ID=, KEGG ID=C07785, METLIN ID=4008 ] emedastine +1.226 + 319.2369 1.226 61.22 C07785 (320.2442, 2911.3)(321.2473, 1183.65) FindByMolecularFeature C17 H26 N4 O 1 Endothal Endothal [ C8 H10 O5, overall=29.57, db=29.57, CAS ID=129-67-9, KEGG ID=C18724, METLIN ID=72500 ] 129-67-9 Endothal + 186.0511 6.066 29.57 C18724 (187.058, 3512.14)(390.1376, 1235.09) FindByMolecularFeature C8 H10 O5 1 ent-Corey PG-Lactone Diol +1.283 ent-Corey PG-Lactone Diol [ C15 H24 O4, overall=21.04, db=21.04, METLIN ID=64780 ] ent-Corey PG-Lactone Diol +1.283 + 268.1695 1.283 21.04 (269.1779, 2180.52)(286.2023, 1876.08) FindByMolecularFeature C15 H24 O4 1 EPA EPA [ C10 H13 N O, overall=58.63, db=58.63, CAS ID=5465-00-9, KEGG ID=C11487, METLIN ID=69063 ] 5465-00-9 EPA + 185.0808 1.934 58.63 C11487 (186.0881, 3493.76)(187.0999, 1037.67)(188.093, 802.98) FindByMolecularFeature C10 H13 N O 1 Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)- Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)- [ C18 H24 N2 O3, overall=60.43, db=60.43, CAS ID=105115-80-8, METLIN ID=1513 ] 105115-80-8 Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)- + 316.1809 1.367 60.43 (317.1881, 1903.3)(318.1903, 705.71)(319.1935, 1606.62) FindByMolecularFeature C18 H24 N2 O3 1 Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- [ C17 H22 N2 O2, overall=67.57, db=67.57, CAS ID=35121-60-9, METLIN ID=1518 ] 35121-60-9 Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)- + 308.1502 8.515 67.57 (309.1575, 17733.69)(310.1594, 1625.17) FindByMolecularFeature C17 H22 N2 O2 1 ergosta-3beta,5alpha,6beta,25-tetrol ergosta-3beta,5alpha,6beta,25-tetrol [ C28 H50 O4, overall=70.05, db=70.05, Lipid ID=LMST01031061, METLIN ID=84011 ] ergosta-3beta,5alpha,6beta,25-tetrol + 467.3964 1.056 70.05 (468.4037, 2292.32)(469.4059, 844.75) FindByMolecularFeature C28 H50 O4 1 LMST01031061 Erysonine Erysonine [ C17 H19 N O3, overall=72.14, db=72.14, CAS ID=7290-05-3, KEGG ID=C09422, METLIN ID=67682 ] 5/3/7290 Erysonine + 302.1627 6.469 72.14 C09422 (303.17, 2794.0)(304.1746, 769.65) FindByMolecularFeature C17 H19 N O3 1 Ethambutol aldehyde +6.626 Ethambutol aldehyde [ C10 H20 N2 O2, overall=49.83, db=49.83, CAS ID=502-25-0, METLIN ID=2588 ] 502-25-0 Ethambutol aldehyde +6.626 + 222.137 6.626 49.83 (223.1443, 3437.77)(224.1385, 1593.11) FindByMolecularFeature C10 H20 N2 O2 1 Ethiolate Ethiolate [ C7 H15 N O S, overall=52.14, db=52.14, CAS ID=2941-55-1, KEGG ID=C19095, METLIN ID=72837 ] 2941-55-1 Ethiolate + 178.1136 1.372 52.14 C19095 (179.1209, 3801.1)(180.1306, 753.31) FindByMolecularFeature C7 H15 N O S 1 Ethopropazine Ethopropazine [ C19 H24 N2 S, overall=45.99, db=45.99, CAS ID=1094-08-2, KEGG ID=D03276, METLIN ID=44158 ] 1094-08-2 Ethopropazine + 312.1685 6.654 45.99 D03276 (313.1758, 2250.82)(314.1765, 887.44) FindByMolecularFeature C19 H24 N2 S 1 Ethyl 3-(N-butylacetamido)propionate +1.529 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, overall=72.61, db=72.61, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 Ethyl 3-(N-butylacetamido)propionate +1.529 + 232.1789 1.529 72.61 C18830 (233.1862, 3306.96)(234.1901, 692.28) FindByMolecularFeature C11 H21 N O3 1 Ethyl isobutyl ketone +1.161 Ethyl isobutyl ketone [ C7 H14 O, overall=46.31, db=46.31, CAS ID=623-56-3, METLIN ID=58329, HMP ID=HMDB05841 ] 623-56-3 Ethyl isobutyl ketone +1.161 + 114.1036 1.161 46.31 (137.0908, 796.22)(115.1113, 3590.33) FindByMolecularFeature C7 H14 O 1 HMDB05841 Ethyl syringate +2.899 Ethyl syringate [ C11 H14 O5, overall=66.20, db=66.20, CAS ID=3943-80-4, METLIN ID=84963 ] 3943-80-4 Ethyl syringate +2.899 + 243.1111 2.899 66.2 (244.1184, 3387.92)(245.1228, 760.17) FindByMolecularFeature C11 H14 O5 1 Ethyl-imidazole carboxylate +7.343 Ethyl-imidazole carboxylate [ C6 H8 N2 O2, overall=73.76, db=73.76, CAS ID=23785-21-9, METLIN ID=2646 ] 23785-21-9 Ethyl-imidazole carboxylate +7.343 + 140.0585 7.343 73.76 (141.0658, 9379.76)(142.0745, 973.0) FindByMolecularFeature C6 H8 N2 O2 1 Evadol +1.311 Evadol [ C16 H19 N O3, overall=64.89, db=64.89, CAS ID=5934-19-0, KEGG ID=C15360, METLIN ID=70832 ] 5934-19-0 Evadol +1.311 + 273.1372 1.311 64.89 C15360 (274.1445, 3965.54)(275.1481, 1201.56) FindByMolecularFeature C16 H19 N O3 1 Evasterioside C +3.553 Evasterioside C [ C31 H52 O12 S, overall=54.00, db=54.00, Lipid ID=LMST05050008, METLIN ID=84928 ] Evasterioside C +3.553 + 648.3154 3.553 54 (649.3227, 8733.71)(650.3261, 3788.61) FindByMolecularFeature C31 H52 O12 S 1 LMST05050008 Fabianine Fabianine [ C14 H21 N O, overall=76.90, db=76.90, CAS ID=6871-51-8, KEGG ID=C09949, METLIN ID=68036 ] 6871-51-8 Fabianine + 219.1611 4.541 76.9 C09949 (242.1502, 5317.25)(243.1528, 704.44)(220.169, 1053.7) FindByMolecularFeature C14 H21 N O 1 Fagomine +4.182 Fagomine [ C6 H13 N O3, overall=71.63, db=71.63, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +4.182 + 147.0894 4.182 71.63 C10144 (148.0967, 5503.07)(149.1026, 669.48) FindByMolecularFeature C6 H13 N O3 1 Fagomine +6.134 Fagomine [ C6 H13 N O3, overall=84.13, db=84.13, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +6.134 + 147.0892 6.134 84.13 C10144 (148.0965, 7605.36)(149.0997, 321.63) FindByMolecularFeature C6 H13 N O3 1 Fagomine +6.806 Fagomine [ C6 H13 N O3, overall=62.75, db=62.75, CAS ID=53185-12-9, KEGG ID=C10144, METLIN ID=68150 ] 53185-12-9 Fagomine +6.806 + 147.0891 6.806 62.75 C10144 (148.0964, 5005.15)(149.1037, 767.32) FindByMolecularFeature C6 H13 N O3 1 Fampridine Fampridine [ C5 H6 N2, overall=72.54, db=72.54, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 Fampridine + 94.053 6.274 72.54 C13728 (95.0603, 6126.03)(96.0603, 648.35) FindByMolecularFeature C5 H6 N2 1 Farfugin A +4.456 Farfugin A [ C15 H18 O, overall=49.58, db=49.58, METLIN ID=53416 ] Farfugin A +4.456 + 214.137 4.456 49.58 (215.1443, 3711.69)(216.1498, 1074.51) FindByMolecularFeature C15 H18 O 1 Farnesyl Thiosalicylic Acid Farnesyl Thiosalicylic Acid [ C22 H30 O2 S, overall=60.03, db=60.03, CAS ID=162520-00-5, METLIN ID=45270 ] 162520-00-5 Farnesyl Thiosalicylic Acid + 375.2247 1.563 60.03 (376.232, 1834.48)(377.23, 755.25)(378.2302, 1770.68) FindByMolecularFeature C22 H30 O2 S 1 Fenothiocarb sulfoxide Fenothiocarb sulfoxide [ C13 H19 N O3 S, overall=48.15, db=48.15, CAS ID=103614-75-1, KEGG ID=C11085, METLIN ID=68827 ] 103614-75-1 Fenothiocarb sulfoxide + 286.1379 1.252 48.15 C11085 (287.1452, 4054.84)(288.1415, 1098.99) FindByMolecularFeature C13 H19 N O3 S 1 Fenuron +4.74 Fenuron [ C9 H12 N2 O, overall=64.13, db=64.13, CAS ID=101-42-8, KEGG ID=C11224, METLIN ID=68925 ] 101-42-8 Fenuron +4.74 + 181.1192 4.74 64.13 C11224 (182.1265, 9739.64)(183.1351, 1306.89) FindByMolecularFeature C9 H12 N2 O 1 Ferimzone +1.181 Ferimzone [ C15 H18 N4, overall=32.36, db=32.36, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ] 89269-64-7 Ferimzone +1.181 + 254.154 1.181 32.36 C18579 (255.1601, 1847.79)(272.1891, 1917.89)(509.3164, 941.12) FindByMolecularFeature C15 H18 N4 1 Fibrin +6.254 Fibrin [ C5 H11 N3 O2, overall=45.48, db=45.48, CAS ID=9001-31-4, KEGG ID=C00290, METLIN ID=65513 ] 9001-31-4 Fibrin +6.254 + 145.0855 6.254 45.48 C00290 (146.0918, 3831.43)(163.1218, 941.0) FindByMolecularFeature C5 H11 N3 O2 1 flumethasone pivalate +1.112 flumethasone pivalate [ C27 H36 F2 O6, overall=41.34, db=41.34, CAS ID=2002-29-1, METLIN ID=4030 ] 2002-29-1 flumethasone pivalate +1.112 + 494.2479 1.112 41.34 (495.2552, 1572.02)(496.2653, 852.8) FindByMolecularFeature C27 H36 F2 O6 1 Flupenthixol sulfoxide Flupenthixol sulfoxide [ C23 H26 F3 N3 O2 S, overall=65.74, db=65.74, CAS ID=, METLIN ID=2775 ] Flupenthixol sulfoxide + 465.1681 4.02 65.74 (466.1754, 3350.68)(467.1814, 803.4) FindByMolecularFeature C23 H26 F3 N3 O2 S 1 Flupenthixol-O-glucuronide Flupenthixol-O-glucuronide [ C29 H34 F3 N3 O7 S, overall=46.26, db=46.26, CAS ID=, METLIN ID=2773 ] Flupenthixol-O-glucuronide + 625.2106 1.021 46.26 (626.2179, 10160.72)(627.2179, 6044.47) FindByMolecularFeature C29 H34 F3 N3 O7 S 1 Fluridone Fluridone [ C19 H14 F3 N O, overall=23.54, db=23.54, CAS ID=59756-60-4, KEGG ID=C18857, METLIN ID=72619 ] 59756-60-4 Fluridone + 329.1054 6.054 23.54 C18857 (330.1151, 917.14)(659.216, 1672.19) FindByMolecularFeature C19 H14 F3 N O 1 Flutolanil +1.998 Flutolanil [ C17 H16 F3 N O2, overall=47.61, db=47.61, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ] 66332-96-5 Flutolanil +1.998 + 170.0695 1.998 47.61 C18502 (171.0752, 642.34)(341.1471, 1686.55) FindByMolecularFeature C17 H16 F3 N O2 1 Flutolanil +2.002 Flutolanil [ C17 H16 F3 N O2, overall=80.56, db=80.56, CAS ID=66332-96-5, KEGG ID=C18502, METLIN ID=72308 ] 66332-96-5 Flutolanil +2.002 + 340.1405 2.002 80.56 C18502 (341.1477, 9510.52)(342.1514, 2230.8) FindByMolecularFeature C17 H16 F3 N O2 1 Flutriafol Flutriafol [ C16 H13 F2 N3 O, overall=76.04, db=76.04, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ] 76674-21-0 Flutriafol + 318.1299 3.028 76.04 C18734 (319.1372, 3214.7)(320.141, 794.21) FindByMolecularFeature C16 H13 F2 N3 O 1 Flutriafol +2.379 Flutriafol [ C16 H13 F2 N3 O, overall=70.40, db=70.40, CAS ID=76674-21-0, KEGG ID=C18734, METLIN ID=72509 ] 76674-21-0 Flutriafol +2.379 + 318.1295 2.379 70.4 C18734 (319.1368, 3418.73)(320.1375, 923.79) FindByMolecularFeature C16 H13 F2 N3 O 1 Fructoselysine Fructoselysine [ C12 H24 N2 O7, overall=43.83, db=43.83, KEGG ID=C16488, METLIN ID=71227 ] Fructoselysine + 308.1605 1.724 43.83 C16488 (331.1529, 904.14)(309.1667, 5274.6)(326.1976, 1684.01) FindByMolecularFeature C12 H24 N2 O7 1 FTY720 phenoxy-biotin FTY720 phenoxy-biotin [ C27 H44 N4 O5 S, overall=36.67, db=36.67, METLIN ID=64810 ] FTY720 phenoxy-biotin + 553.3255 6.642 36.67 (554.3327, 1555.33)(555.3524, 1183.58) FindByMolecularFeature C27 H44 N4 O5 S 1 Fuberidazole Fuberidazole [ C11 H8 N2 O, overall=54.99, db=54.99, CAS ID=3878-19-1, KEGG ID=C18737, METLIN ID=72512 ] 3878-19-1 Fuberidazole + 184.0624 2.387 54.99 C18737 (185.0697, 5573.37)(186.0802, 1464.47) FindByMolecularFeature C11 H8 N2 O 1 Fulvine Fulvine [ C16 H23 N O5, overall=60.78, db=60.78, CAS ID=6029-87-4, KEGG ID=C10304, METLIN ID=68233 ] 6029-87-4 Fulvine + 326.1844 6.828 60.78 C10304 (327.1917, 2425.73)(328.1951, 929.47) FindByMolecularFeature C16 H23 N O5 1 Furafylline +2.663 Furafylline [ C12 H12 N4 O3, overall=56.40, db=56.40, CAS ID=80288-49-9, METLIN ID=24065 ] 80288-49-9 Furafylline +2.663 + 260.088 2.663 56.4 (261.0952, 4526.42)(262.0995, 860.36) FindByMolecularFeature C12 H12 N4 O3 1 Furan Furan [ C4 H4 O, overall=47.45, db=47.45, CAS ID=110-00-9, KEGG ID=C14275, METLIN ID=69932 ] 110-00-9 Furan + 68.026 6.701 47.45 C14275 (69.0333, 1886.31)(86.0599, 8695.69) FindByMolecularFeature C4 H4 O 1 Furanodienone +2.095 Furanodienone [ C15 H18 O2, overall=58.55, db=58.55, CAS ID=24268-41-5, KEGG ID=C16960, METLIN ID=71463 ] 24268-41-5 Furanodienone +2.095 + 252.112 2.095 58.55 C16960 (253.1193, 4157.36)(254.1224, 1559.16) FindByMolecularFeature C15 H18 O2 1 Furfural +2.294 Furfural [ C5 H4 O2, overall=75.15, db=75.15, CAS ID=98-01-1, KEGG ID=C14279, METLIN ID=69936 ] 98-01-1 Furfural +2.294 + 96.0214 2.294 75.15 C14279 (97.0287, 8315.37)(98.0311, 939.54) FindByMolecularFeature C5 H4 O2 1 Furfural diethyl acetal Furfural diethyl acetal [ C9 H14 O3, overall=55.71, db=55.71, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 Furfural diethyl acetal + 170.0946 1.705 55.71 C14280 (171.1018, 4030.55)(172.0967, 761.51) FindByMolecularFeature C9 H14 O3 1 Fursultiamine Fursultiamine [ C17 H26 N4 O3 S2, overall=34.02, db=34.02, CAS ID=2105-43-3, KEGG ID=C18376, METLIN ID=72188 ] 2105-43-3 Fursultiamine + 210.0622 6.063 34.02 C18376 (211.0697, 1293.6)(421.1314, 2626.96) FindByMolecularFeature C17 H26 N4 O3 S2 1 Fusicoccin A Fusicoccin A [ C36 H58 O12, overall=95.22, db=95.22, METLIN ID=53693 ] Fusicoccin A + 699.4191 2.161 95.22 (700.4264, 6468.81)(701.4292, 2943.04)(702.4326, 864.65) FindByMolecularFeature C36 H58 O12 1 Fusicoccin A +2.347 Fusicoccin A [ C36 H58 O12, overall=66.10, db=66.10, METLIN ID=53693 ] Fusicoccin A +2.347 + 699.4197 2.347 66.1 (700.4269, 2118.09)(701.4302, 1006.45) FindByMolecularFeature C36 H58 O12 1 Fusicoccin H +2.313 Fusicoccin H [ C26 H42 O8, overall=78.07, db=78.07, CAS ID=50906-51-9, KEGG ID=C09093, METLIN ID=67422 ] 50906-51-9 Fusicoccin H +2.313 + 499.3137 2.313 78.07 C09093 (500.321, 7046.43)(501.3242, 1793.39) FindByMolecularFeature C26 H42 O8 1 GA +3.034 GA [ C17 H19 N3 O2, overall=58.97, db=58.97, KEGG ID=C11484, METLIN ID=69060 ] GA +3.034 + 297.1464 3.034 58.97 C11484 (298.1537, 1815.57)(299.1573, 646.98) FindByMolecularFeature C17 H19 N3 O2 1 Gabaculine +6.226 Gabaculine [ C7 H9 N O2, overall=45.34, db=45.34, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +6.226 + 161.0427 6.226 45.34 C12110 (162.05, 3112.21)(163.0602, 919.46) FindByMolecularFeature C7 H9 N O2 1 Gabaculine +6.532 Gabaculine [ C7 H9 N O2, overall=31.22, db=31.22, CAS ID=87980-11-8, KEGG ID=C12110, METLIN ID=69310 ] 87980-11-8 Gabaculine +6.532 + 139.0614 6.532 31.22 C12110 (162.0501, 1628.95)(140.0688, 3130.64) FindByMolecularFeature C7 H9 N O2 1 Gabapentin +1.558 Gabapentin [ C9 H17 N O2, overall=58.95, db=58.95, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin +1.558 + 171.1268 1.558 58.95 C07018 (172.1341, 4170.71)(173.1341, 883.03) FindByMolecularFeature C9 H17 N O2 1 HMDB05015 Gabapentin +1.61 Gabapentin [ C9 H17 N O2, overall=66.56, db=66.56, CAS ID=60142-96-3, KEGG ID=C07018, METLIN ID=2989, HMP ID=HMDB05015 ] 60142-96-3 Gabapentin +1.61 + 171.1259 1.61 66.56 C07018 (172.1332, 4347.03)(173.135, 869.72) FindByMolecularFeature C9 H17 N O2 1 HMDB05015 Galanthamine Galanthamine [ C17 H21 N O3, overall=45.22, db=45.22, CAS ID=357-70-0, KEGG ID=C08526, METLIN ID=43505 ] 357-70-0 Galanthamine + 287.1512 8.41 45.22 C08526 (288.1586, 6949.23)(575.3083, 1421.65) FindByMolecularFeature C17 H21 N O3 1 Gentamicin C1a +3.736 Gentamicin C1a [ C19 H39 N5 O7, overall=81.87, db=81.87, CAS ID=26098-04-4, KEGG ID=C00908, METLIN ID=3051 ] 26098-04-4 Gentamicin C1a +3.736 + 471.2671 3.736 81.87 C00908 (472.2744, 2331.14)(473.2782, 555.49) FindByMolecularFeature C19 H39 N5 O7 1 gibberellin A17 gibberellin A17 [ C20 H26 O7, overall=46.84, db=46.84, METLIN ID=53647 ] gibberellin A17 + 378.1675 2.086 46.84 (379.1746, 2642.6)(396.2019, 826.72) FindByMolecularFeature C20 H26 O7 1 Girgensonine Girgensonine [ C13 H16 N2 O, overall=49.97, db=49.97, CAS ID=486-30-6, KEGG ID=C10148, METLIN ID=68154 ] 486-30-6 Girgensonine + 238.1063 1.419 49.97 C10148 (239.1136, 2563.29)(240.1219, 1626.69) FindByMolecularFeature C13 H16 N2 O 1 Glabric acid Glabric acid [ C30 H46 O5, overall=35.16, db=35.16, KEGG ID=C17764, METLIN ID=71889 ] Glabric acid + 486.332 1.345 35.16 C17764 (509.3214, 1111.18)(487.3392, 1154.6) FindByMolecularFeature C30 H46 O5 1 Gln Trp Ser Gln Trp Ser [ C19 H25 N5 O6, overall=33.13, db=33.13, METLIN ID=18850 ] Gln Trp Ser + 419.1839 3.811 33.13 (420.1912, 2765.47)(421.1962, 1059.92) FindByMolecularFeature C19 H25 N5 O6 1 Gln Trp Val Gln Trp Val [ C21 H29 N5 O5, overall=49.26, db=49.26, METLIN ID=17959 ] Gln Trp Val + 448.2454 1.271 49.26 (449.2526, 3083.22)(450.2487, 1835.79) FindByMolecularFeature C21 H29 N5 O5 1 Gly Ile Ala +7.887 Gly Ile Ala [ C11 H21 N3 O4, overall=69.08, db=69.08, METLIN ID=20118 ] Gly Ile Ala +7.887 + 259.1531 7.887 69.08 (260.1604, 3336.16)(261.1613, 706.15) FindByMolecularFeature C11 H21 N3 O4 1 Gly Leu Leu +6.274 Gly Leu Leu [ C14 H27 N3 O4, overall=47.62, db=47.62, METLIN ID=17793 ] Gly Leu Leu +6.274 + 301.2003 6.274 47.62 (324.1901, 1071.39)(302.2074, 1760.64) FindByMolecularFeature C14 H27 N3 O4 1 Gly Met Trp Gly Met Trp [ C18 H24 N4 O4 S, overall=60.25, db=60.25, METLIN ID=23325 ] Gly Met Trp + 392.1529 1.291 60.25 (393.1601, 2226.37)(394.1631, 779.26) FindByMolecularFeature C18 H24 N4 O4 S 1 Gly Phe +2.118 Gly Phe [ C11 H14 N2 O3, overall=36.15, db=36.15, METLIN ID=23966 ] Gly Phe +2.118 + 222.101 2.118 36.15 (223.1083, 6063.66)(224.1022, 1128.93)(225.0976, 891.8) FindByMolecularFeature C11 H14 N2 O3 1 Gly Phe +7.552 Gly Phe [ C11 H14 N2 O3, overall=50.25, db=50.25, METLIN ID=23966 ] Gly Phe +7.552 + 239.1281 7.552 50.25 (240.1354, 4561.59)(241.1339, 1913.1) FindByMolecularFeature C11 H14 N2 O3 1 Gly Phe Val Gly Phe Val [ C16 H23 N3 O4, overall=58.64, db=58.64, METLIN ID=22996 ] Gly Phe Val + 321.1691 7.878 58.64 (322.1764, 2809.78)(323.1802, 1196.76) FindByMolecularFeature C16 H23 N3 O4 1 Gly Val Met Gly Val Met [ C12 H23 N3 O4 S, overall=56.45, db=56.45, METLIN ID=19402 ] Gly Val Met + 327.1248 5.905 56.45 (328.1321, 3509.35)(329.1355, 769.23) FindByMolecularFeature C12 H23 N3 O4 S 1 Glycidyl oleate Glycidyl oleate [ C21 H38 O3, overall=58.07, db=58.07, CAS ID=5431-33-4, KEGG ID=C19426, METLIN ID=73127 ] 5431-33-4 Glycidyl oleate + 338.2816 1.068 58.07 C19426 (339.2885, 4234.97)(340.291, 1726.21)(356.3159, 3891.86)(357.3165, 1841.75) FindByMolecularFeature C21 H38 O3 1 Gossypetin 8-glucuronide +2.764 Gossypetin 8-glucuronide [ C21 H18 O14, overall=75.52, db=75.52, Lipid ID=LMPK12113199, METLIN ID=51611 ] Gossypetin 8-glucuronide +2.764 + 494.0689 2.764 75.52 (495.0762, 4951.26)(496.0779, 1026.22) FindByMolecularFeature C21 H18 O14 1 LMPK12113199 Granisetron metabolite 1 Granisetron metabolite 1 [ C18 H24 N4 O3, overall=77.43, db=77.43, CAS ID=, METLIN ID=3143 ] Granisetron metabolite 1 + 361.2097 1.082 77.43 (362.217, 3769.92)(363.2213, 773.28) FindByMolecularFeature C18 H24 N4 O3 1 Graphinone Graphinone [ C16 H24 O5, overall=43.98, db=43.98, CAS ID=19683-98-8, KEGG ID=C09674, METLIN ID=67878 ] 19683-98-8 Graphinone + 296.163 1.478 43.98 C09674 (615.315, 7187.12)(297.1707, 1288.23) FindByMolecularFeature C16 H24 O5 1 Guanethidine Guanethidine [ C10 H22 N4, overall=33.01, db=33.01, CAS ID=55-65-2, KEGG ID=C07036, METLIN ID=515 ] 55-65-2 Guanethidine + 198.1848 1.139 33.01 C07036 (199.1921, 6671.42)(200.2006, 2745.23) FindByMolecularFeature C10 H22 N4 1 Halaminol A +1.181 Halaminol A [ C14 H29 N O, overall=67.12, db=67.12, Lipid ID=LMSP01080034, METLIN ID=53934 ] Halaminol A +1.181 + 227.2249 1.181 67.12 (228.2322, 3250.14)(229.234, 848.27) FindByMolecularFeature C14 H29 N O 1 LMSP01080034 Harmaline Harmaline [ C13 H14 N2 O, overall=48.67, db=48.67, CAS ID=304-21-2, KEGG ID=C06536, METLIN ID=3350 ] 304-21-2 Harmaline + 236.0915 2.541 48.67 C06536 (237.0988, 1958.58)(238.1069, 915.96) FindByMolecularFeature C13 H14 N2 O 1 Harzianopyridone +7.031 Harzianopyridone [ C14 H19 N O5, overall=60.11, db=60.11, CAS ID=126637-69-2, KEGG ID=C10150, METLIN ID=68155 ] 126637-69-2 Harzianopyridone +7.031 + 281.1269 7.031 60.11 C10150 (282.1341, 2971.61)(283.1403, 752.14) FindByMolecularFeature C14 H19 N O5 1 HC Red No. 3 HC Red No. 3 [ C8 H11 N3 O3, overall=84.07, db=84.07, CAS ID=2871-01-4, KEGG ID=C19430, METLIN ID=73130 ] 1/4/2871 HC Red No. 3 + 197.08 7.484 84.07 C19430 (198.0873, 6396.27)(199.0896, 839.77) FindByMolecularFeature C8 H11 N3 O3 1 Hecogenin Acetate +1.846 Hecogenin Acetate [ C29 H44 O5, overall=62.82, db=62.82, CAS ID=915-35-5, METLIN ID=43700 ] 915-35-5 Hecogenin Acetate +1.846 + 489.3455 1.846 62.82 (490.3528, 3061.04)(491.3574, 1442.94) FindByMolecularFeature C29 H44 O5 1 Heritonin Heritonin [ C16 H18 O3, overall=64.24, db=64.24, CAS ID=123914-48-7, KEGG ID=C09936, METLIN ID=68025 ] 123914-48-7 Heritonin + 258.1272 7.812 64.24 C09936 (259.1345, 2954.98)(260.1337, 742.7) FindByMolecularFeature C16 H18 O3 1 Hexanoylglycine +1.318 Hexanoylglycine [ C8 H15 N O3, overall=64.05, db=64.05, CAS ID=24003-67-6, METLIN ID=5669, HMP ID=HMDB00701 ] 24003-67-6 Hexanoylglycine +1.318 + 173.1058 1.318 64.05 (174.1131, 4406.37)(175.1111, 757.5) FindByMolecularFeature C8 H15 N O3 1 HMDB00701 Hexazinone Hexazinone [ C12 H20 N4 O2, overall=39.74, db=39.74, CAS ID=51235-04-2, KEGG ID=C10926, METLIN ID=68694 ] 51235-04-2 Hexazinone + 252.1576 1.758 39.74 C10926 (253.166, 883.0)(270.191, 1935.87) FindByMolecularFeature C12 H20 N4 O2 1 Hinokitiol glucoside Hinokitiol glucoside [ C16 H22 O7, overall=66.68, db=66.68, KEGG ID=C15451, METLIN ID=70917 ] Hinokitiol glucoside + 343.165 4.815 66.68 C15451 (344.1723, 3144.91)(345.1737, 759.41) FindByMolecularFeature C16 H22 O7 1 Hippuric acid Hippuric acid [ C9 H9 N O3, overall=39.95, db=39.95, CAS ID=495-69-2, KEGG ID=C01586, METLIN ID=1301, HMP ID=HMDB00714 ] 495-69-2 Hippuric acid + 179.0589 7.138 39.95 C01586 (180.0661, 2081.43)(181.0741, 571.38) FindByMolecularFeature C9 H9 N O3 1 HMDB00714 Hippuric acid +1.949 Hippuric acid [ C9 H9 N O3, overall=51.78, db=51.78, CAS ID=495-69-2, KEGG ID=C01586, METLIN ID=1301, HMP ID=HMDB00714 ] 495-69-2 Hippuric acid +1.949 + 179.0596 1.949 51.78 C01586 (180.0669, 1795.02)(181.0693, 596.75) FindByMolecularFeature C9 H9 N O3 1 HMDB00714 His Ala His Ala [ C9 H14 N4 O3, overall=44.28, db=44.28, METLIN ID=23906 ] His Ala + 226.1041 6.648 44.28 (227.1114, 3028.38)(228.1182, 1299.16) FindByMolecularFeature C9 H14 N4 O3 1 His Gly Pro His Gly Pro [ C13 H19 N5 O4, overall=61.05, db=61.05, METLIN ID=23427 ] His Gly Pro + 309.1426 6.696 61.05 (310.1499, 2464.2)(311.1572, 653.52) FindByMolecularFeature C13 H19 N5 O4 1 His Lys +2.927 His Lys [ C12 H21 N5 O3, overall=83.39, db=83.39, METLIN ID=23848 ] His Lys +2.927 + 283.1635 2.927 83.39 (284.1707, 5818.08)(285.1739, 857.83) FindByMolecularFeature C12 H21 N5 O3 1 His Lys +6.072 His Lys [ C12 H21 N5 O3, overall=38.28, db=38.28, METLIN ID=23848 ] His Lys +6.072 + 305.1457 6.072 38.28 (306.153, 2650.79)(307.1484, 790.56) FindByMolecularFeature C12 H21 N5 O3 1 His Lys Pro His Lys Pro [ C17 H28 N6 O4, overall=30.40, db=30.40, METLIN ID=21369 ] His Lys Pro + 380.2205 1.322 30.4 (403.2112, 928.06)(381.2278, 1268.48)(398.2537, 2998.09)(399.2587, 1747.13) FindByMolecularFeature C17 H28 N6 O4 1 Histidylleucine Histidylleucine [ C12 H20 N4 O3, overall=59.27, db=59.27, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine + 268.1532 7.924 59.27 C05010 (269.1604, 3556.31)(270.1663, 957.19) FindByMolecularFeature C12 H20 N4 O3 1 Histidylleucine +6.61 Histidylleucine [ C12 H20 N4 O3, overall=22.66, db=22.66, CAS ID=7763-65-7, KEGG ID=C05010, METLIN ID=66283 ] 7763-65-7 Histidylleucine +6.61 + 268.1506 6.61 22.66 C05010 (269.1578, 2219.8)(554.335, 1269.31) FindByMolecularFeature C12 H20 N4 O3 1 Homocysteinesulfinic acid Homocysteinesulfinic acid [ C4 H9 N O4 S, overall=45.70, db=45.70, CAS ID=31523-80-5, METLIN ID=58413, HMP ID=HMDB06462 ] 31523-80-5 Homocysteinesulfinic acid + 167.0259 3.207 45.7 (190.0154, 1337.19)(168.0331, 1486.85) FindByMolecularFeature C4 H9 N O4 S 1 HMDB06462 Homocystine Homocystine [ C8 H16 N2 O4 S2, overall=47.18, db=47.18, CAS ID=462-10-2, KEGG ID=C01817, METLIN ID=4189 ] 462-10-2 Homocystine + 285.0794 6.546 47.18 C01817 (286.0866, 3132.79)(287.0955, 650.29) FindByMolecularFeature C8 H16 N2 O4 S2 1 Homovanillyl alcohol Homovanillyl alcohol [ C9 H12 O3, overall=42.22, db=42.22, CAS ID=2380-78-1, METLIN ID=3803 ] 2380-78-1 Homovanillyl alcohol + 168.0776 9.712 42.22 (169.0849, 1311.42)(337.1621, 767.86) FindByMolecularFeature C9 H12 O3 1 Hydrouracil (Dihydrothymine) Hydrouracil (Dihydrothymine) [ C5 H8 N2 O2, overall=78.55, db=78.55, CAS ID=696-04-8, KEGG ID=C00906, METLIN ID=291 ] 696-04-8 Hydrouracil (Dihydrothymine) + 128.0587 7.491 78.55 C00906 (129.066, 10789.68)(130.0628, 580.74) FindByMolecularFeature C5 H8 N2 O2 1 Hydroxychloroquine Hydroxychloroquine [ C18 H26 Cl N3 O, overall=58.32, db=58.32, CAS ID=118-42-3, KEGG ID=C07043, METLIN ID=3185 ] 118-42-3 Hydroxychloroquine + 352.2035 1.148 58.32 C07043 (353.2108, 1989.99)(354.214, 846.99) FindByMolecularFeature C18 H26 Cl N3 O 1 Hydroxylysine Hydroxylysine [ C6 H14 N2 O3, overall=36.25, db=36.25, CAS ID=13204-98-3, KEGG ID=C01211, METLIN ID=47 ] 13204-98-3 Hydroxylysine + 162.0991 1.433 36.25 C01211 (163.1062, 1531.06)(325.2067, 615.13) FindByMolecularFeature C6 H14 N2 O3 1 Hydroxymelphalan Hydroxymelphalan [ C13 H19 Cl N2 O3, overall=50.07, db=50.07, CAS ID=61733-01-5, METLIN ID=1125 ] 61733-01-5 Hydroxymelphalan + 286.1069 1.715 50.07 (287.1142, 2194.51)(288.1218, 795.88) FindByMolecularFeature C13 H19 Cl N2 O3 1 Hymenoxon Hymenoxon [ C15 H22 O5, overall=68.61, db=68.61, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ] 57377-32-9 Hymenoxon + 304.1272 6.219 68.61 C09482 (305.1345, 3369.82)(306.1415, 748.89) FindByMolecularFeature C15 H22 O5 1 Hypoxanthine Hypoxanthine [ C5 H4 N4 O, overall=83.74, db=83.74, CAS ID=68-94-0, KEGG ID=C00262, METLIN ID=83, HMP ID=HMDB00157 ] 68-94-0 Hypoxanthine + 158.0205 2.8 83.74 C00262 (159.0278, 8534.63)(160.0313, 735.49) FindByMolecularFeature C5 H4 N4 O 1 HMDB00157 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) [ C19 H32 O5, overall=72.46, db=72.46, CAS ID=58186-26-8, METLIN ID=763 ] 58186-26-8 Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-) + 357.2523 1.168 72.46 (358.2596, 2729.44)(359.2658, 624.44) FindByMolecularFeature C19 H32 O5 1 Ilexolide A Ilexolide A [ C35 H54 O7, overall=56.47, db=56.47, CAS ID=85344-31-6, KEGG ID=C08957, METLIN ID=67303 ] 85344-31-6 Ilexolide A + 608.3726 4.375 56.47 C08957 (609.3799, 2583.18)(610.3831, 928.84) FindByMolecularFeature C35 H54 O7 1 Indican Indican [ C14 H17 N O6, overall=75.60, db=75.60, CAS ID=487-60-5, KEGG ID=C08481, METLIN ID=524, HMP ID=HMDB00682 ] 487-60-5 Indican + 312.1322 3.045 75.6 C08481 (313.1395, 5068.39)(314.1435, 1158.37) FindByMolecularFeature C14 H17 N O6 1 HMDB00682 Indicumenone +1.205 Indicumenone [ C15 H24 O3, overall=41.38, db=41.38, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone +1.205 + 252.1734 1.205 41.38 C17612 (253.1811, 1285.12)(505.352, 720.44) FindByMolecularFeature C15 H24 O3 1 Indicumenone +6.492 Indicumenone [ C15 H24 O3, overall=67.81, db=67.81, KEGG ID=C17612, METLIN ID=71816 ] Indicumenone +6.492 + 274.1536 6.492 67.81 C17612 (275.1608, 2474.29)(276.1641, 647.61) FindByMolecularFeature C15 H24 O3 1 Indole-3-acetaldoxime N-oxide Indole-3-acetaldoxime N-oxide [ C10 H10 N2 O2, overall=61.38, db=61.38, KEGG ID=C17204, METLIN ID=71605 ] Indole-3-acetaldoxime N-oxide + 190.075 1.449 61.38 C17204 (213.0653, 839.39)(191.0821, 4113.46)(192.0931, 642.85) FindByMolecularFeature C10 H10 N2 O2 1 Indoleacrylic acid Indoleacrylic acid [ C11 H9 N O2, overall=74.26, db=74.26, CAS ID=1204-06-4, KEGG ID=C00331, METLIN ID=5702, HMP ID=HMDB00734 ] 1204-06-4 Indoleacrylic acid + 187.0633 5.601 74.26 C00331 (188.0706, 3367.29)(189.0731, 672.58) FindByMolecularFeature C11 H9 N O2 1 HMDB00734 Iretol Iretol [ C7 H8 O4, overall=63.35, db=63.35, CAS ID=487-71-8, METLIN ID=43632 ] 487-71-8 Iretol + 156.0427 1.095 63.35 (157.0499, 4790.31)(158.0507, 795.44) FindByMolecularFeature C7 H8 O4 1 Iridotrial glucoside Iridotrial glucoside [ C16 H24 O8, overall=18.16, db=18.16, KEGG ID=C11653, METLIN ID=41169 ] Iridotrial glucoside + 344.1503 1.118 18.16 C11653 (345.1553, 1068.09)(362.1848, 1970.35) FindByMolecularFeature C16 H24 O8 1 Irinotecan +1.85 Irinotecan [ C33 H38 N4 O6, overall=64.74, db=64.74, CAS ID=97682-44-5, KEGG ID=C16641, METLIN ID=71278 ] 97682-44-5 Irinotecan +1.85 + 586.2782 1.85 64.74 C16641 (587.2855, 1662.49)(588.2903, 798.1) FindByMolecularFeature C33 H38 N4 O6 1 Isobutylmethylxanthine Isobutylmethylxanthine [ C10 H14 N4 O2, overall=41.46, db=41.46, CAS ID=28822-58-4, METLIN ID=44462 ] 28822-58-4 Isobutylmethylxanthine + 222.1122 1.286 41.46 (223.1195, 1594.38)(224.1288, 530.23)(225.1095, 646.33) FindByMolecularFeature C10 H14 N4 O2 1 Isobutyrylglycine +2.719 Isobutyrylglycine [ C6 H11 N O3, overall=56.51, db=56.51, CAS ID=15926-18-8, METLIN ID=5698, HMP ID=HMDB00730 ] 15926-18-8 Isobutyrylglycine +2.719 + 145.074 2.719 56.51 (146.0813, 3848.44)(147.0865, 764.31) FindByMolecularFeature C6 H11 N O3 1 HMDB00730 Isocarbamid +3.934 Isocarbamid [ C8 H15 N3 O2, overall=59.85, db=59.85, CAS ID=30979-48-7, KEGG ID=C19047, METLIN ID=72796 ] 30979-48-7 Isocarbamid +3.934 + 185.1168 3.934 59.85 C19047 (186.1241, 2899.07)(187.1219, 911.57)(188.1286, 818.17) FindByMolecularFeature C8 H15 N3 O2 1 Isofebrifugine +2.393 Isofebrifugine [ C16 H19 N3 O3, overall=60.44, db=60.44, CAS ID=32434-44-9, KEGG ID=C10698, METLIN ID=68505 ] 32434-44-9 Isofebrifugine +2.393 + 323.1232 2.393 60.44 C10698 (324.1304, 2443.45)(325.1357, 745.68) FindByMolecularFeature C16 H19 N3 O3 1 isopimara-7,15-dienal isopimara-7,15-dienal [ C20 H30 O, overall=60.12, db=60.12, KEGG ID=C18222, METLIN ID=53617 ] isopimara-7,15-dienal + 308.2128 1.423 60.12 C18222 (309.2201, 3073.13)(310.228, 779.56) FindByMolecularFeature C20 H30 O 1 Isopratol Isopratol [ C16 H12 O4, overall=41.80, db=41.80, Lipid ID=LMPK12110036, METLIN ID=48472 ] Isopratol + 268.0747 1.204 41.8 (269.0821, 1291.74)(554.1823, 661.15) FindByMolecularFeature C16 H12 O4 1 LMPK12110036 Isoproturon Isoproturon [ C12 H18 N2 O, overall=57.46, db=57.46, CAS ID=34123-59-6, KEGG ID=C11005, METLIN ID=68764 ] 34123-59-6 Isoproturon + 206.1432 3.156 57.46 C11005 (207.1504, 4311.37)(208.1504, 1124.94) FindByMolecularFeature C12 H18 N2 O 1 Isoproturon +6.456 Isoproturon [ C12 H18 N2 O, overall=63.31, db=63.31, CAS ID=34123-59-6, KEGG ID=C11005, METLIN ID=68764 ] 34123-59-6 Isoproturon +6.456 + 228.1232 6.456 63.31 C11005 (229.1305, 3232.22)(230.1386, 733.43) FindByMolecularFeature C12 H18 N2 O 1 I-Urobilin +1.225 I-Urobilin [ C33 H42 N4 O6, overall=57.44, db=57.44, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +1.225 + 590.309 1.225 57.44 C05794 (591.3163, 10887.41)(592.3218, 6447.16) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160 I-Urobilin +6.068 I-Urobilin [ C33 H42 N4 O6, overall=73.93, db=73.93, CAS ID=1856-98-0, KEGG ID=C05794, METLIN ID=58222, HMP ID=HMDB04160 ] 1856-98-0 I-Urobilin +6.068 + 590.3101 6.068 73.93 C05794 (591.3174, 4240.07)(592.3208, 1662.18) FindByMolecularFeature C33 H42 N4 O6 1 HMDB04160 Ivermectin B1a Ivermectin B1a [ C48 H74 O14, overall=60.34, db=60.34, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a + 891.5339 2.378 60.34 C07970 (892.5411, 2577.56)(893.5446, 1699.82) FindByMolecularFeature C48 H74 O14 1 Ivermectin B1a +2.617 Ivermectin B1a [ C48 H74 O14, overall=96.27, db=96.27, CAS ID=71827-03-7, KEGG ID=C07970, METLIN ID=879 ] 71827-03-7 Ivermectin B1a +2.617 + 891.5339 2.617 96.27 C07970 (892.5412, 6073.84)(893.5439, 3018.38)(894.548, 1053.62) FindByMolecularFeature C48 H74 O14 1 JWH 018 2-hydroxyindole metabolite JWH 018 2-hydroxyindole metabolite [ C24 H23 N O2, overall=60.48, db=60.48, METLIN ID=64904 ] JWH 018 2-hydroxyindole metabolite + 357.1723 5.59 60.48 (358.1796, 2359.21)(359.1835, 1137.76) FindByMolecularFeature C24 H23 N O2 1 JWH 073 2-hydroxyindole JWH 073 2-hydroxyindole [ C23 H21 N O2, overall=51.59, db=51.59, METLIN ID=64776 ] JWH 073 2-hydroxyindole + 343.1541 1.378 51.59 (344.1613, 1405.09)(345.1727, 615.68) FindByMolecularFeature C23 H21 N O2 1 JWH 251 JWH 251 [ C22 H25 N O, overall=45.70, db=45.70, CAS ID=864445-39-6, METLIN ID=64769 ] 864445-39-6 JWH 251 + 319.1964 1.097 45.7 (320.2037, 2691.9)(321.2027, 1268.94) FindByMolecularFeature C22 H25 N O 1 Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside [ C55 H60 O29, overall=48.59, db=48.59, Lipid ID=LMPK12111699, METLIN ID=50115 ] Kaempferol 3-(2''''-sinapylglucosyl)(1-4)(6'''-sinapylglucosyl)(1-2)-galactoside + 1206.3029 1.026 48.59 (1207.31, 1229.47)(1208.31, 1386.02)(1209.3063, 900.29) FindByMolecularFeature C55 H60 O29 1 LMPK12111699 Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside) Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside) [ C41 H44 O22, overall=12.07, db=12.07, Lipid ID=LMPK12111968, METLIN ID=50384 ] Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2''-(E)-caffeoylglactoside) + 888.226 1.015 12.07 (889.2353, 991.7)(890.2331, 917.03)(891.2344, 875.07)(906.2596, 5000.65)(907.2604, 4369.81)(908.246, 8322.14)(909.2435, 6937.9)(910.2344, 7898.26) FindByMolecularFeature C41 H44 O22 1 LMPK12111968 Karanjachromene Karanjachromene [ C21 H18 O4, overall=23.89, db=23.89, Lipid ID=LMPK12111544, METLIN ID=49965 ] Karanjachromene + 334.1239 6.218 23.89 (357.1147, 737.48)(335.131, 2467.17) FindByMolecularFeature C21 H18 O4 1 LMPK12111544 Karbutilate Karbutilate [ C14 H21 N3 O3, overall=69.59, db=69.59, CAS ID=4849-32-5, KEGG ID=C18433, METLIN ID=72240 ] 4849-32-5 Karbutilate + 301.1401 8.093 69.59 C18433 (302.1474, 4071.4)(303.1474, 929.2) FindByMolecularFeature C14 H21 N3 O3 1 Kentsin Kentsin [ C21 H40 N8 O6, overall=37.21, db=37.21, CAS ID=56767-30-7, METLIN ID=58311, HMP ID=HMDB05776 ] 56767-30-7 Kentsin + 522.2846 2.626 37.21 (523.2919, 760.0)(524.2961, 826.83) FindByMolecularFeature C21 H40 N8 O6 1 HMDB05776 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.954 L-4-Hydroxy-3-methoxy-a-methylphenylalanine [ C11 H15 N O4, overall=47.41, db=47.41, CAS ID=6739-31-7, METLIN ID=1219 ] 6739-31-7 L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.954 + 225.1002 6.954 47.41 (226.1076, 1769.91)(243.133, 624.37) FindByMolecularFeature C11 H15 N O4 1 Lactaroviolin Lactaroviolin [ C15 H14 O, overall=40.18, db=40.18, CAS ID=85-33-6, KEGG ID=C09696, METLIN ID=67890 ] 85-33-6 Lactaroviolin + 210.1056 6.48 40.18 C09696 (211.1118, 937.91)(228.1396, 3957.19) FindByMolecularFeature C15 H14 O 1 L-Adrenaline +2.018 L-Adrenaline [ C9 H13 N O3, overall=56.12, db=56.12, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +2.018 + 183.09 2.018 56.12 C00788 (184.0973, 6189.02)(185.0979, 1526.6) FindByMolecularFeature C9 H13 N O3 1 L-Adrenaline +3.188 L-Adrenaline [ C9 H13 N O3, overall=56.95, db=56.95, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +3.188 + 183.0901 3.188 56.95 C00788 (184.0974, 3511.88)(185.0991, 1003.14) FindByMolecularFeature C9 H13 N O3 1 L-Adrenaline +6.16 L-Adrenaline [ C9 H13 N O3, overall=78.80, db=78.80, CAS ID=51-43-4, KEGG ID=C00788, METLIN ID=63502 ] 51-43-4 L-Adrenaline +6.16 + 183.0901 6.16 78.8 C00788 (184.0973, 8585.23)(185.1022, 1093.85) FindByMolecularFeature C9 H13 N O3 1 Lanceotoxin A +1.675 Lanceotoxin A [ C32 H44 O12, overall=69.66, db=69.66, CAS ID=93771-82-5, KEGG ID=C08872, METLIN ID=67237 ] 93771-82-5 Lanceotoxin A +1.675 + 620.284 1.675 69.66 C08872 (621.2912, 4155.49)(622.2949, 1756.81)(623.3022, 1037.51) FindByMolecularFeature C32 H44 O12 1 Lanceotoxin B +2.773 Lanceotoxin B [ C32 H44 O11, overall=57.87, db=57.87, CAS ID=93802-98-3, KEGG ID=C08873, METLIN ID=67238 ] 93802-98-3 Lanceotoxin B +2.773 + 604.2885 2.773 57.87 C08873 (605.2958, 1616.82)(606.3005, 1097.88) FindByMolecularFeature C32 H44 O11 1 Lauryl hydrogen sulfate +1.211 Lauryl hydrogen sulfate [ C12 H26 O4 S, overall=52.51, db=52.51, CAS ID=151-21-3, KEGG ID=C11166, METLIN ID=58284, HMP ID=HMDB05004 ] 151-21-3 Lauryl hydrogen sulfate +1.211 + 266.1554 1.211 52.51 C11166 (267.1627, 3808.39)(268.1687, 1074.61) FindByMolecularFeature C12 H26 O4 S 1 HMDB05004 L-Dopa +2.865 L-Dopa [ C9 H11 N O4, overall=62.31, db=62.31, CAS ID=59-92-7, KEGG ID=C00355, METLIN ID=42, HMP ID=HMDB00181 ] 59-92-7 L-Dopa +2.865 + 214.096 2.865 62.31 C00355 (215.1033, 2105.49)(216.1072, 694.28)(217.1039, 671.82) FindByMolecularFeature C9 H11 N O4 1 HMDB00181 Lentiginosine +1.216 Lentiginosine [ C8 H15 N O2, overall=50.69, db=50.69, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +1.216 + 179.0944 1.216 50.69 C10155 (180.1017, 3581.58)(181.0973, 837.19) FindByMolecularFeature C8 H15 N O2 1 Lentiginosine +6.376 Lentiginosine [ C8 H15 N O2, overall=47.56, db=47.56, CAS ID=125279-72-3, KEGG ID=C10155, METLIN ID=68160 ] 125279-72-3 Lentiginosine +6.376 + 157.1102 6.376 47.56 C10155 (158.1175, 2563.27)(159.1141, 568.41)(160.1072, 1332.45)(175.144, 3975.36) FindByMolecularFeature C8 H15 N O2 1 Leontiformine Leontiformine [ C15 H26 N2 O, overall=73.95, db=73.95, CAS ID=29073-26-5, KEGG ID=C10771, METLIN ID=68566 ] 29073-26-5 Leontiformine + 272.1848 7.205 73.95 C10771 (273.192, 2838.58)(274.2015, 560.29) FindByMolecularFeature C15 H26 N2 O 1 Lepidissipyrone +5.579 Lepidissipyrone [ C24 H22 O7, overall=49.02, db=49.02, Lipid ID=LMPK12140212, METLIN ID=52701 ] Lepidissipyrone +5.579 + 422.1398 5.579 49.02 (423.1471, 4402.11)(424.1509, 1575.01) FindByMolecularFeature C24 H22 O7 1 LMPK12140212 Letrozole +1.257 Letrozole [ C17 H11 N5, overall=74.74, db=74.74, KEGG ID=C08163, METLIN ID=43225 ] Letrozole +1.257 + 302.1275 1.257 74.74 C08163 (303.1348, 7028.54)(304.136, 1864.69) FindByMolecularFeature C17 H11 N5 1 Leu Lys Tyr Leu Lys Tyr [ C21 H34 N4 O5, overall=16.67, db=16.67, METLIN ID=15923 ] Leu Lys Tyr + 422.2554 1.331 16.67 (867.5067, 1186.47)(423.2617, 2295.08)(424.279, 917.96) FindByMolecularFeature C21 H34 N4 O5 1 Leucyl-leucine Leucyl-leucine [ C12 H24 N2 O3, overall=41.76, db=41.76, CAS ID=2883-36-5, KEGG ID=C11332, METLIN ID=68997 ] 2883-36-5 Leucyl-leucine + 266.1602 1.258 41.76 C11332 (267.1675, 2224.48)(268.1645, 658.99) FindByMolecularFeature C12 H24 N2 O3 1 Levetiracetam Levetiracetam [ C8 H14 N2 O2, overall=61.01, db=61.01, CAS ID=102767-28-2, KEGG ID=C07841, METLIN ID=66750 ] 102767-28-2 Levetiracetam + 170.106 4.965 61.01 C07841 (171.1133, 3917.9)(172.114, 808.2) FindByMolecularFeature C8 H14 N2 O2 1 L-Glutamic acid n-butyl ester +1.175 L-Glutamic acid n-butyl ester [ C9 H17 N O4, overall=31.93, db=31.93, CAS ID=152726-66-4, METLIN ID=3544 ] 152726-66-4 L-Glutamic acid n-butyl ester +1.175 + 203.1144 1.175 31.93 (204.1231, 1231.76)(221.1476, 1273.01) FindByMolecularFeature C9 H17 N O4 1 L-Histidinal +4.192 L-Histidinal [ C6 H9 N3 O, overall=63.96, db=63.96, CAS ID=, KEGG ID=C01929, METLIN ID=63490 ] L-Histidinal +4.192 + 139.0742 4.192 63.96 C01929 (140.0815, 4619.42)(141.0874, 727.11) FindByMolecularFeature C6 H9 N3 O 1 L-Homotyrosine +6.338 L-Homotyrosine [ C10 H13 N O3, overall=66.17, db=66.17, KEGG ID=C18622, METLIN ID=72416 ] L-Homotyrosine +6.338 + 195.0901 6.338 66.17 C18622 (196.0974, 4728.0)(197.1009, 1054.08) FindByMolecularFeature C10 H13 N O3 1 Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside] Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside] [ C35 H44 O23, overall=36.01, db=36.01, Lipid ID=LMPK12113319, METLIN ID=51731 ] Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6)]-galactoside] + 854.2116 1.039 36.01 (855.2188, 1638.73)(856.208, 1258.62) FindByMolecularFeature C35 H44 O23 1 LMPK12113319 Linoleoyl Ethanolamide +1.219 Linoleoyl Ethanolamide [ C20 H37 N O2, overall=46.62, db=46.62, Lipid ID=LMFA08040004, CAS ID=68171-52-8, METLIN ID=3718, HMP ID=HMDB12252 ] 68171-52-8 Linoleoyl Ethanolamide +1.219 + 340.3082 1.219 46.62 (341.3154, 1925.06)(342.3139, 680.2) FindByMolecularFeature C20 H37 N O2 1 HMDB12252 LMFA08040004 Liquiritigenin 7-apiofuranoside-4'-glucoside Liquiritigenin 7-apiofuranoside-4'-glucoside [ C26 H30 O13, overall=46.19, db=46.19, Lipid ID=LMPK12140024, METLIN ID=52514 ] Liquiritigenin 7-apiofuranoside-4'-glucoside + 550.1729 4.132 46.19 (551.1802, 2011.22)(552.1845, 687.11) FindByMolecularFeature C26 H30 O13 1 LMPK12140024 Lisinopril Lisinopril [ C21 H31 N3 O5, overall=59.31, db=59.31, CAS ID=76547-98-3, KEGG ID=C07077, METLIN ID=1009 ] 76547-98-3 Lisinopril + 405.2261 9.224 59.31 C07077 (406.2333, 1623.37)(407.2366, 1031.28) FindByMolecularFeature C21 H31 N3 O5 1 L-NIO L-NIO [ C7 H15 N3 O2, overall=66.12, db=66.12, CAS ID=36889-13-1, METLIN ID=62971 ] 36889-13-1 L-NIO + 173.1168 5.052 66.12 (174.1241, 4223.88)(175.126, 835.06) FindByMolecularFeature C7 H15 N3 O2 1 L-O-Methylthreonine +6.068 L-O-Methylthreonine [ C5 H11 N O3, overall=46.93, db=46.93, CAS ID=88642-93-7, METLIN ID=44769 ] 88642-93-7 L-O-Methylthreonine +6.068 + 133.0746 6.068 46.93 (289.1402, 701.29)(134.0815, 1879.01) FindByMolecularFeature C5 H11 N O3 1 Lophophorine +3.607 Lophophorine [ C13 H17 N O3, overall=74.11, db=74.11, CAS ID=17627-78-0, KEGG ID=C09573, METLIN ID=67815 ] 17627-78-0 Lophophorine +3.607 + 257.1017 3.607 74.11 C09573 (258.109, 5709.02)(259.1147, 1085.87) FindByMolecularFeature C13 H17 N O3 1 Loxtidine Loxtidine [ C19 H29 N5 O2, overall=39.78, db=39.78, CAS ID=76956-02-0, KEGG ID=C11805, METLIN ID=69234 ] 76956-02-0 Loxtidine + 359.2313 1.25 39.78 C11805 (360.2377, 1944.77)(377.2675, 1024.82) FindByMolecularFeature C19 H29 N5 O2 1 L-prolyl-L-proline +2.828 L-prolyl-L-proline [ C10 H16 N2 O3, overall=52.42, db=52.42, METLIN ID=62027, HMP ID=HMDB11180 ] L-prolyl-L-proline +2.828 + 212.1167 2.828 52.42 (213.124, 2188.23)(214.1243, 788.38) FindByMolecularFeature C10 H16 N2 O3 1 HMDB11180 L-Urobilin +1.684 L-Urobilin [ C33 H46 N4 O6, overall=71.38, db=71.38, CAS ID=34217-90-8, KEGG ID=C05793, METLIN ID=7022, HMP ID=HMDB04159 ] 34217-90-8 L-Urobilin +1.684 + 594.3412 1.684 71.38 C05793 (595.3485, 5746.57)(596.3522, 2890.99)(597.3609, 1353.74) FindByMolecularFeature C33 H46 N4 O6 1 HMDB04159 L-Urobilinogen +2.104 L-Urobilinogen [ C33 H48 N4 O6, overall=59.00, db=59.00, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen +2.104 + 596.3573 2.104 59 C05789 (597.3646, 1209.76)(598.3663, 722.07) FindByMolecularFeature C33 H48 N4 O6 1 L-Urobilinogen +6.666 L-Urobilinogen [ C33 H48 N4 O6, overall=73.54, db=73.54, CAS ID=, KEGG ID=C05789, METLIN ID=63920 ] L-Urobilinogen +6.666 + 596.3575 6.666 73.54 C05789 (597.3647, 2182.9)(598.3662, 717.68) FindByMolecularFeature C33 H48 N4 O6 1 Lys Arg Arg +1.25 Lys Arg Arg [ C18 H38 N10 O4, overall=53.94, db=53.94, METLIN ID=23439 ] Lys Arg Arg +1.25 + 458.3061 1.25 53.94 (459.3134, 1305.31)(460.3105, 700.49)(461.3249, 1129.82) FindByMolecularFeature C18 H38 N10 O4 1 Lys Gly +6.484 Lys Gly [ C8 H17 N3 O3, overall=50.72, db=50.72, METLIN ID=23747 ] Lys Gly +6.484 + 203.1279 6.484 50.72 (204.1352, 2113.17)(205.1339, 685.53) FindByMolecularFeature C8 H17 N3 O3 1 Lys His Leu Lys His Leu [ C18 H32 N6 O4, overall=44.03, db=44.03, METLIN ID=17887 ] Lys His Leu + 396.2472 1.367 44.03 (397.2546, 1381.38)(414.2809, 877.14) FindByMolecularFeature C18 H32 N6 O4 1 Lys Phe Gln +1.35 Lys Phe Gln [ C20 H31 N5 O5, overall=23.13, db=23.13, METLIN ID=22733 ] Lys Phe Gln +1.35 + 421.2358 1.35 23.13 (422.2435, 2302.39)(439.269, 1289.58) FindByMolecularFeature C20 H31 N5 O5 1 Lys Thr Tyr +2.895 Lys Thr Tyr [ C19 H30 N4 O6, overall=79.94, db=79.94, METLIN ID=17627 ] Lys Thr Tyr +2.895 + 410.2155 2.895 79.94 (411.2227, 4829.68)(412.2271, 982.95) FindByMolecularFeature C19 H30 N4 O6 1 Lys Thr Tyr +2.898 Lys Thr Tyr [ C19 H30 N4 O6, overall=72.51, db=72.51, METLIN ID=17627 ] Lys Thr Tyr +2.898 + 427.2418 2.898 72.51 (428.2491, 3033.72)(429.252, 886.09) FindByMolecularFeature C19 H30 N4 O6 1 Lys Tyr Gly Lys Tyr Gly [ C17 H26 N4 O5, overall=45.59, db=45.59, METLIN ID=22856 ] Lys Tyr Gly + 366.1891 2.54 45.59 (367.1959, 894.2)(384.2233, 1533.55) FindByMolecularFeature C17 H26 N4 O5 1 Lys Tyr Gly +2.542 Lys Tyr Gly [ C17 H26 N4 O5, overall=55.73, db=55.73, METLIN ID=22856 ] Lys Tyr Gly +2.542 + 383.2159 2.542 55.73 (384.2232, 1524.13)(385.2331, 507.36) FindByMolecularFeature C17 H26 N4 O5 1 LysoPC(14:1(9Z)) LysoPC(14:1(9Z)) [ C22 H45 N O7 P, overall=36.45, db=36.45, CAS ID=, KEGG ID=C04230, METLIN ID=61690, HMP ID=HMDB10380 ] LysoPC(14:1(9Z)) + 465.2876 1.337 36.45 C04230 (466.2952, 1073.63)(483.321, 1071.06) FindByMolecularFeature C22 H45 N O7 P 1 HMDB10380 Makisterone A +1.48 Makisterone A [ C28 H46 O7, overall=57.84, db=57.84, CAS ID=20137-14-8, KEGG ID=C16874, METLIN ID=71399 ] 20137-14-8 Makisterone A +1.48 + 494.3234 1.48 57.84 C16874 (495.3306, 2500.12)(496.3335, 1321.46) FindByMolecularFeature C28 H46 O7 1 Malyngamide C acetate Malyngamide C acetate [ C26 H40 Cl N O6, overall=48.55, db=48.55, METLIN ID=65439 ] Malyngamide C acetate + 514.2791 2.775 48.55 (515.2864, 1414.32)(516.2885, 984.18) FindByMolecularFeature C26 H40 Cl N O6 1 Mebhydrolin Mebhydrolin [ C19 H20 N2, overall=65.69, db=65.69, CAS ID=524-81-2, METLIN ID=43471 ] 524-81-2 Mebhydrolin + 298.1461 8.553 65.69 (299.1534, 4851.0)(300.1561, 1231.75)(301.1536, 786.48) FindByMolecularFeature C19 H20 N2 1 Mebhydrolin +8.612 Mebhydrolin [ C19 H20 N2, overall=64.25, db=64.25, CAS ID=524-81-2, METLIN ID=43471 ] 524-81-2 Mebhydrolin +8.612 + 298.1461 8.612 64.25 (299.1534, 5920.28)(300.1557, 983.67)(301.1479, 909.25) FindByMolecularFeature C19 H20 N2 1 MeIQ MeIQ [ C12 H12 N4, overall=66.03, db=66.03, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ + 229.1306 1.475 66.03 C19254 (230.1379, 3856.56)(231.145, 722.64) FindByMolecularFeature C12 H12 N4 1 MeIQ +1.189 MeIQ [ C12 H12 N4, overall=40.04, db=40.04, CAS ID=77094-11-2, KEGG ID=C19254, METLIN ID=72974 ] 77094-11-2 MeIQ +1.189 + 212.1073 1.189 40.04 C19254 (213.1148, 1187.1)(230.1408, 1087.23) FindByMolecularFeature C12 H12 N4 1 MeIQx +7.169 MeIQx [ C11 H11 N5, overall=77.66, db=77.66, CAS ID=77500-04-0, KEGG ID=C19255, METLIN ID=72975 ] 77500-04-0 MeIQx +7.169 + 213.1006 7.169 77.66 C19255 (214.1079, 4903.66)(215.1148, 739.83) FindByMolecularFeature C11 H11 N5 1 Melamine Melamine [ C3 H6 N6, overall=67.93, db=67.93, CAS ID=108-78-1, KEGG ID=C08737, METLIN ID=67157 ] 108-78-1 Melamine + 126.0657 3.761 67.93 C08737 (127.073, 3426.87)(128.0715, 420.59) FindByMolecularFeature C3 H6 N6 1 Meperidine (pethidine) Meperidine (pethidine) [ C15 H21 N O2, overall=44.29, db=44.29, CAS ID=57-42-1, KEGG ID=C07128, METLIN ID=1127 ] 57-42-1 Meperidine (pethidine) + 269.1379 6.597 44.29 C07128 (270.1452, 2555.37)(271.156, 1243.71) FindByMolecularFeature C15 H21 N O2 1 Mepronil Mepronil [ C17 H19 N O2, overall=49.69, db=49.69, CAS ID=55814-41-0, KEGG ID=C18548, METLIN ID=72353 ] 55814-41-0 Mepronil + 269.1398 6.212 49.69 C18548 (270.147, 1843.4)(271.1529, 765.23) FindByMolecularFeature C17 H19 N O2 1 Meradimate Meradimate [ C17 H25 N O2, overall=33.56, db=33.56, CAS ID=, METLIN ID=43246 ] Meradimate + 258.1619 3.049 33.56 (259.1673, 1168.01)(276.1979, 2039.32) FindByMolecularFeature C17 H25 N O2 1 Mescaline +1.457 Mescaline [ C11 H17 N O3, overall=42.47, db=42.47, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline +1.457 + 211.1234 1.457 42.47 C06546 (212.1306, 3862.17)(213.1312, 1028.51) FindByMolecularFeature C11 H17 N O3 1 Mescaline +1.71 Mescaline [ C11 H17 N O3, overall=40.50, db=40.50, CAS ID=54-04-6, KEGG ID=C06546, METLIN ID=3346 ] 54-04-6 Mescaline +1.71 + 211.1204 1.71 40.5 C06546 (212.1294, 2168.06)(229.1525, 1361.48) FindByMolecularFeature C11 H17 N O3 1 Mesobilirubinogen Mesobilirubinogen [ C33 H44 N4 O6, overall=59.92, db=59.92, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen + 296.1627 1.248 59.92 C05790 (297.1712, 775.0)(593.3318, 2168.22)(594.3372, 1131.67) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898 Mesobilirubinogen +1.447 Mesobilirubinogen [ C33 H44 N4 O6, overall=72.89, db=72.89, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +1.447 + 614.3076 1.447 72.89 C05790 (615.3149, 9514.2)(616.3187, 3840.13) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898 Mesobilirubinogen +1.605 Mesobilirubinogen [ C33 H44 N4 O6, overall=63.38, db=63.38, CAS ID=14684-37-8, KEGG ID=C05790, METLIN ID=58064, HMP ID=HMDB01898 ] 14684-37-8 Mesobilirubinogen +1.605 + 592.3246 1.605 63.38 C05790 (593.3319, 1571.8)(594.337, 753.1) FindByMolecularFeature C33 H44 N4 O6 1 HMDB01898 Mesoporphyrin IX Mesoporphyrin IX [ C34 H38 N4 O4, overall=69.84, db=69.84, CAS ID=493-90-3, METLIN ID=6655, HMP ID=HMDB02379 ] 493-90-3 Mesoporphyrin IX + 566.291 9.121 69.84 (567.2983, 2475.05)(568.3, 774.98) FindByMolecularFeature C34 H38 N4 O4 1 HMDB02379 Met Thr Met Thr [ C9 H18 N2 O4 S, overall=31.28, db=31.28, METLIN ID=23742 ] Met Thr + 250.0961 6.665 31.28 (251.1038, 3016.75)(268.1273, 793.23) FindByMolecularFeature C9 H18 N2 O4 S 1 Metabutethamine +6.465 Metabutethamine [ C13 H20 N2 O2, overall=46.00, db=46.00, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +6.465 + 236.1553 6.465 46 C17723 (237.1626, 2302.08)(238.1596, 705.92) FindByMolecularFeature C13 H20 N2 O2 1 Metabutethamine +9.304 Metabutethamine [ C13 H20 N2 O2, overall=80.98, db=80.98, CAS ID=4439-25-2, KEGG ID=C17723, METLIN ID=71881 ] 4439-25-2 Metabutethamine +9.304 + 236.1522 9.304 80.98 C17723 (237.1595, 7161.46)(238.1638, 1357.6) FindByMolecularFeature C13 H20 N2 O2 1 Metamitron +6.552 Metamitron [ C10 H10 N4 O, overall=59.51, db=59.51, CAS ID=41394-05-2, KEGG ID=C10930, METLIN ID=68697 ] 41394-05-2 Metamitron +6.552 + 202.0858 6.552 59.51 C10930 (203.093, 2143.69)(204.0953, 778.94) FindByMolecularFeature C10 H10 N4 O 1 Methacholine +1.591 Methacholine [ C8 H18 N O2, overall=45.58, db=45.58, CAS ID=62-51-1, KEGG ID=C07471, METLIN ID=43545 ] 62-51-1 Methacholine +1.591 + 159.1258 1.591 45.58 C07471 (182.1182, 1423.6)(160.1326, 4453.08) FindByMolecularFeature C8 H18 N O2 1 Methocarbamol Methocarbamol [ C11 H15 N O5, overall=63.74, db=63.74, METLIN ID=43251 ] Methocarbamol + 241.096 6.842 63.74 (242.1033, 3006.97)(243.1058, 718.95) FindByMolecularFeature C11 H15 N O5 1 Methocarbamol +2.92 Methocarbamol [ C11 H15 N O5, overall=27.28, db=27.28, METLIN ID=43251 ] Methocarbamol +2.92 + 241.0974 2.92 27.28 (242.1048, 2947.27)(259.13, 836.04) FindByMolecularFeature C11 H15 N O5 1 methyl 13-sophorosyloxydocosanoate methyl 13-sophorosyloxydocosanoate [ C35 H66 O13, overall=56.20, db=56.20, Lipid ID=LMFA13020002, METLIN ID=46609 ] methyl 13-sophorosyloxydocosanoate + 716.4308 7.367 56.2 (717.4381, 8006.19)(718.4406, 1080.37) FindByMolecularFeature C35 H66 O13 1 LMFA13020002 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=48.94, db=48.94, Lipid ID=LMFA01050151, METLIN ID=74529 ] methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate + 310.1785 1.103 48.94 (311.1857, 2857.49)(312.1837, 1056.29) FindByMolecularFeature C17 H26 O5 1 LMFA01050151 Methylsulfomycin I Methylsulfomycin I [ C55 H54 N16 O16 S2, overall=63.57, db=63.57, KEGG ID=C15741, METLIN ID=71072 ] Methylsulfomycin I + 1280.323 1.039 63.57 C15741 (1281.3303, 2265.5)(1282.3285, 1558.37)(1283.3254, 1089.64) FindByMolecularFeature C55 H54 N16 O16 S2 1 Mexacarbate +9.759 Mexacarbate [ C12 H18 N2 O2, overall=68.55, db=68.55, CAS ID=315-18-4, KEGG ID=C18952, METLIN ID=72712 ] 315-18-4 Mexacarbate +9.759 + 222.1371 9.759 68.55 C18952 (223.1444, 2376.55)(224.1433, 479.77) FindByMolecularFeature C12 H18 N2 O2 1 MG(0:0/20:3(11Z,14Z,17Z)/0:0) MG(0:0/20:3(11Z,14Z,17Z)/0:0) [ C23 H40 O4, overall=63.89, db=63.89, METLIN ID=62329, HMP ID=HMDB11545 ] MG(0:0/20:3(11Z,14Z,17Z)/0:0) + 397.3191 1.081 63.89 (398.3264, 2973.64)(399.3301, 1265.14)(400.3358, 2338.09) FindByMolecularFeature C23 H40 O4 1 HMDB11545 MG(16:1(9Z)/0:0/0:0) MG(16:1(9Z)/0:0/0:0) [ C19 H36 O4, overall=58.58, db=58.58, METLIN ID=62347, HMP ID=HMDB11565 ] MG(16:1(9Z)/0:0/0:0) + 345.2881 2.369 58.58 (346.2954, 1560.35)(347.2978, 841.64) FindByMolecularFeature C19 H36 O4 1 HMDB11565 MG(18:0/0:0/0:0) MG(18:0/0:0/0:0) [ C21 H42 O4, overall=65.85, db=65.85, METLIN ID=61993, HMP ID=HMDB11131 ] MG(18:0/0:0/0:0) + 380.2904 1.111 65.85 (381.2977, 5872.41)(382.3014, 2174.92) FindByMolecularFeature C21 H42 O4 1 HMDB11131 MGK 264 MGK 264 [ C17 H25 N O2, overall=68.39, db=68.39, CAS ID=113-48-4, KEGG ID=C18795, METLIN ID=72564 ] 113-48-4 MGK 264 + 297.17 2.951 68.39 C18795 (298.1773, 3003.29)(299.1784, 794.46) FindByMolecularFeature C17 H25 N O2 1 Micropine Micropine [ C16 H27 N O2, overall=78.77, db=78.77, Lipid ID=LMSP01080050, METLIN ID=53950 ] Micropine + 282.2308 9.511 78.77 (283.238, 8447.71)(284.2412, 1033.63) FindByMolecularFeature C16 H27 N O2 1 LMSP01080050 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.318 MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 [ C27 H36 F6 O2, overall=71.18, db=71.18, Lipid ID=LMST03020081, METLIN ID=42021 ] MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23-didehydrovitamin D3 / (22E)-26,26,26,27 +1.318 + 528.2414 1.318 71.18 (529.2487, 16183.25)(530.2507, 6446.3)(531.2568, 1894.91) FindByMolecularFeature C27 H36 F6 O2 1 LMST03020081 MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol +1.042 MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol [ C28 H46 O4, overall=53.60, db=53.60, Lipid ID=LMST03020381, METLIN ID=42313 ] MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1?,25-dihydroxy-24a,24b-dihomo-22-oxachol +1.042 + 463.3633 1.042 53.6 (464.3706, 1855.4)(465.3759, 812.1) FindByMolecularFeature C28 H46 O4 1 LMST03020381 MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 [ C29 H46 F2 O3, overall=47.40, db=47.40, Lipid ID=LMST03020403, METLIN ID=42333 ] MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitamin D3 / 24,24-difluoro-1?,25-dihydroxy-26 + 480.3439 1.403 47.4 (503.3364, 883.09)(481.3491, 1000.78) FindByMolecularFeature C29 H46 F2 O3 1 LMST03020403 MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- [ C40 H66 O14, overall=67.87, db=67.87, Lipid ID=LMST01080059, METLIN ID=84215 ] MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- + 787.4711 2.858 67.87 (788.4784, 5049.46)(789.4818, 1943.53) FindByMolecularFeature C40 H66 O14 1 LMST01080059 MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- +3.072 MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- [ C40 H66 O14, overall=64.27, db=64.27, Lipid ID=LMST01080059, METLIN ID=84215 ] MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1-2)-beta-D- +3.072 + 787.4721 3.072 64.27 (788.4794, 2239.71)(789.4833, 1126.0) FindByMolecularFeature C40 H66 O14 1 LMST01080059 Midodrine +6.227 Midodrine [ C12 H18 N2 O4, overall=64.05, db=64.05, CAS ID=3092-17-9, KEGG ID=C07890, METLIN ID=44344 ] 3092-17-9 Midodrine +6.227 + 276.1089 6.227 64.05 C07890 (277.1162, 2503.02)(278.1191, 705.1) FindByMolecularFeature C12 H18 N2 O4 1 Miraxanthin-III Miraxanthin-III [ C17 H18 N2 O5, overall=73.47, db=73.47, CAS ID=5589-85-5, KEGG ID=C08556, METLIN ID=67062 ] 5589-85-5 Miraxanthin-III + 330.1215 1.207 73.47 C08556 (331.1287, 2727.52)(332.1385, 501.22) FindByMolecularFeature C17 H18 N2 O5 1 MK 886 MK 886 [ C27 H34 Cl N O2 S, overall=56.28, db=56.28, CAS ID=118427-55-7, METLIN ID=45383 ] 118427-55-7 MK 886 + 488.2272 5.663 56.28 (489.2345, 4080.62)(490.2388, 888.51) FindByMolecularFeature C27 H34 Cl N O2 S 1 ML-236C ML-236C [ C18 H26 O3, overall=57.34, db=57.34, CAS ID=58889-18-2, KEGG ID=C14043, METLIN ID=69766 ] 58889-18-2 ML-236C + 312.1692 6.366 57.34 C14043 (313.1764, 2178.96)(314.1808, 932.48) FindByMolecularFeature C18 H26 O3 1 Monocrotaline Monocrotaline [ C16 H23 N O6, overall=62.03, db=62.03, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline + 325.1537 4.525 62.03 C10350 (326.161, 3299.05)(327.1637, 1033.97) FindByMolecularFeature C16 H23 N O6 1 Monocrotaline +4.686 Monocrotaline [ C16 H23 N O6, overall=61.83, db=61.83, CAS ID=315-22-0, KEGG ID=C10350, METLIN ID=44128 ] 315-22-0 Monocrotaline +4.686 + 325.1535 4.686 61.83 C10350 (326.1608, 2280.96)(327.1646, 712.83) FindByMolecularFeature C16 H23 N O6 1 Mucronine A Mucronine A [ C29 H38 N4 O4, overall=73.54, db=73.54, CAS ID=38840-25-4, KEGG ID=C10009, METLIN ID=68088 ] 38840-25-4 Mucronine A + 523.3147 1.442 73.54 C10009 (524.322, 4517.2)(525.3266, 1324.63)(526.3325, 754.8) FindByMolecularFeature C29 H38 N4 O4 1 Muscimol +6.011 Muscimol [ C4 H6 N2 O2, overall=59.95, db=59.95, CAS ID=2763-96-4, KEGG ID=C08311, METLIN ID=66902 ] 2763-96-4 Muscimol +6.011 + 114.0428 6.011 59.95 C08311 (137.0324, 2070.53)(115.05, 3847.91)(116.0522, 861.06) FindByMolecularFeature C4 H6 N2 O2 1 Myristic Acid Alkyne +7.699 Myristic Acid Alkyne [ C14 H24 O2, overall=75.02, db=75.02, CAS ID=82909-47-5, METLIN ID=35248 ] 82909-47-5 Myristic Acid Alkyne +7.699 + 246.1585 7.699 75.02 (247.1658, 6874.01)(248.17, 1456.01) FindByMolecularFeature C14 H24 O2 1 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.003 N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine [ C28 H42 N2 O3 S, overall=68.64, db=68.64, Lipid ID=LMFA08020053, METLIN ID=36721 ] N-(2'-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.003 + 486.2921 6.003 68.64 (487.2994, 4227.14)(488.3015, 1403.24) FindByMolecularFeature C28 H42 N2 O3 S 1 LMFA08020053 N-(3S-hydroxydecanoyl)-L-serine N-(3S-hydroxydecanoyl)-L-serine [ C13 H25 N O5, overall=55.53, db=55.53, Lipid ID=LMFA00000002, METLIN ID=45741 ] N-(3S-hydroxydecanoyl)-L-serine + 292.2 9.626 55.53 (293.2073, 2144.0)(294.2086, 886.23) FindByMolecularFeature C13 H25 N O5 1 LMFA00000002 N-(4-benzenesulfonamide) arachidonoyl amine N-(4-benzenesulfonamide) arachidonoyl amine [ C26 H38 N2 O3 S, overall=50.97, db=50.97, Lipid ID=LMFA08020050, METLIN ID=36718 ] N-(4-benzenesulfonamide) arachidonoyl amine + 475.2875 3.971 50.97 (476.2948, 2098.73)(477.2919, 896.34) FindByMolecularFeature C26 H38 N2 O3 S 1 LMFA08020050 N(6)-(Octanoyl)lysine +6.592 N(6)-(Octanoyl)lysine [ C14 H28 N2 O3, overall=60.67, db=60.67, METLIN ID=62422, HMP ID=HMDB11684 ] N(6)-(Octanoyl)lysine +6.592 + 272.2096 6.592 60.67 (273.2169, 1931.25)(274.2214, 624.52) FindByMolecularFeature C14 H28 N2 O3 1 HMDB11684 N(alpha)-Benzyloxycarbonyl-L-leucine +6.433 N(alpha)-Benzyloxycarbonyl-L-leucine [ C14 H19 N O4, overall=53.72, db=53.72, CAS ID=2018-66-8, KEGG ID=C04335, METLIN ID=66165 ] 2018-66-8 N(alpha)-Benzyloxycarbonyl-L-leucine +6.433 + 265.1327 6.433 53.72 C04335 (266.1399, 3438.1)(267.1412, 1438.64) FindByMolecularFeature C14 H19 N O4 1 N-(Carboxymethyl)-D-alanine +7.365 N-(Carboxymethyl)-D-alanine [ C5 H9 N O4, overall=68.32, db=68.32, KEGG ID=C03790, METLIN ID=66046 ] N-(Carboxymethyl)-D-alanine +7.365 + 147.0532 7.365 68.32 C03790 (148.0605, 6921.07)(149.0644, 1039.49) FindByMolecularFeature C5 H9 N O4 1 N,N-Dihydroxy-L-phenylalanine N,N-Dihydroxy-L-phenylalanine [ C9 H11 N O4, overall=84.91, db=84.91, KEGG ID=C19715, METLIN ID=73313 ] N,N-Dihydroxy-L-phenylalanine + 197.0693 2.502 84.91 C19715 (198.0776, 1699.97)(215.1029, 9761.44)(216.1062, 1275.92) FindByMolecularFeature C9 H11 N O4 1 N,O-Didesmethylvenlafaxine +1.245 N,O-Didesmethylvenlafaxine [ C15 H23 N O2, overall=47.44, db=47.44, CAS ID=135308-74-6, METLIN ID=3007 ] 135308-74-6 N,O-Didesmethylvenlafaxine +1.245 + 249.1698 1.245 47.44 (250.1771, 4148.79)(251.1877, 1790.03) FindByMolecularFeature C15 H23 N O2 1 N2-Acetyl-L-ornithine +6.064 N2-Acetyl-L-ornithine [ C7 H14 N2 O3, overall=49.11, db=49.11, CAS ID=2185-16-2, KEGG ID=C00437, METLIN ID=3303 ] 2185-16-2 N2-Acetyl-L-ornithine +6.064 + 196.0846 6.064 49.11 C00437 (197.0919, 3643.79)(198.0847, 1306.19) FindByMolecularFeature C7 H14 N2 O3 1 N5-(L-1-Carboxyethyl)-L-ornithine N5-(L-1-Carboxyethyl)-L-ornithine [ C8 H16 N2 O4, overall=34.32, db=34.32, KEGG ID=C04210, METLIN ID=66140 ] N5-(L-1-Carboxyethyl)-L-ornithine + 204.1128 6.684 34.32 C04210 (227.1013, 827.0)(205.1201, 3280.03)(206.1275, 1211.35)(207.113, 2957.55) FindByMolecularFeature C8 H16 N2 O4 1 N5-Ethyl-L-glutamine N5-Ethyl-L-glutamine [ C7 H14 N2 O3, overall=35.05, db=35.05, CAS ID=3081-61-6, KEGG ID=C01047, METLIN ID=65555 ] 3081-61-6 N5-Ethyl-L-glutamine + 196.0845 2.152 35.05 C01047 (197.0918, 2606.37)(198.0847, 857.92)(199.0825, 583.82) FindByMolecularFeature C7 H14 N2 O3 1 N6-(L-1,3-Dicarboxypropyl)-L-lysine N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=54.17, db=54.17, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ] 997-68-2 N6-(L-1,3-Dicarboxypropyl)-L-lysine + 276.1301 1.108 54.17 C00449 (277.1374, 5577.44)(278.1478, 1492.51) FindByMolecularFeature C11 H20 N2 O6 1 N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.863 N6-(L-1,3-Dicarboxypropyl)-L-lysine [ C11 H20 N2 O6, overall=85.33, db=85.33, CAS ID=997-68-2, KEGG ID=C00449, METLIN ID=63454 ] 997-68-2 N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.863 + 276.1323 6.863 85.33 C00449 (277.1395, 6094.94)(278.1427, 905.07) FindByMolecularFeature C11 H20 N2 O6 1 N8-Acetylspermidine N8-Acetylspermidine [ C9 H21 N3 O, overall=48.13, db=48.13, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ] 34450-15-2 N8-Acetylspermidine + 209.1525 4.555 48.13 C01029 (210.1598, 3279.64)(211.1537, 1451.03) FindByMolecularFeature C9 H21 N3 O 1 N8-Acetylspermidine +9.381 N8-Acetylspermidine [ C9 H21 N3 O, overall=81.76, db=81.76, CAS ID=34450-15-2, KEGG ID=C01029, METLIN ID=24072 ] 34450-15-2 N8-Acetylspermidine +9.381 + 187.1686 9.381 81.76 C01029 (188.1759, 4750.14)(189.1794, 720.25) FindByMolecularFeature C9 H21 N3 O 1 N-Acetyl-8-O-methyl-Neuraminic acid N-Acetyl-8-O-methyl-Neuraminic acid [ C12 H21 N O9, overall=68.41, db=68.41, METLIN ID=5736, HMP ID=HMDB00769 ] N-Acetyl-8-O-methyl-Neuraminic acid + 323.122 2.1 68.41 (324.1292, 3097.36)(325.1314, 731.5) FindByMolecularFeature C12 H21 N O9 1 HMDB00769 N-Acetylimidazole +4.021 N-Acetylimidazole [ C5 H6 N2 O, overall=59.02, db=59.02, CAS ID=2466-76-4, KEGG ID=C02560, METLIN ID=65788 ] 2466-76-4 N-Acetylimidazole +4.021 + 127.0744 4.021 59.02 C02560 (128.0817, 8316.65)(129.0772, 1152.1) FindByMolecularFeature C5 H6 N2 O 1 N-Acetylserotonin N-Acetylserotonin [ C12 H14 N2 O2, overall=52.22, db=52.22, CAS ID=1210-83-9, KEGG ID=C00978, METLIN ID=366, HMP ID=HMDB01238 ] 1210-83-9 N-Acetylserotonin + 218.1065 1.351 52.22 C00978 (219.1138, 4249.53)(220.1127, 1370.73) FindByMolecularFeature C12 H14 N2 O2 1 HMDB01238 N-Acetylvanilalanine N-Acetylvanilalanine [ C12 H15 N O5, overall=44.42, db=44.42, METLIN ID=62449, HMP ID=HMDB11716 ] N-Acetylvanilalanine + 253.0962 3.492 44.42 (254.1032, 2901.56)(271.1313, 1113.03) FindByMolecularFeature C12 H15 N O5 1 HMDB11716 Nafoxidine +5.652 Nafoxidine [ C29 H31 N O2, overall=53.40, db=53.40, CAS ID=1845-11-0, KEGG ID=C14212, METLIN ID=69880 ] 1845-11-0 Nafoxidine +5.652 + 442.2651 5.652 53.4 C14212 (443.2723, 4352.0)(444.2761, 962.26) FindByMolecularFeature C29 H31 N O2 1 NBD-FTY720 phenoxy NBD-FTY720 phenoxy [ C23 H31 N5 O6, overall=79.31, db=79.31, METLIN ID=64844 ] NBD-FTY720 phenoxy + 490.2546 1.475 79.31 (491.2619, 2076.5)(492.2633, 584.01) FindByMolecularFeature C23 H31 N5 O6 1 n-Butyl-2-cyanoacrylate n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=47.27, db=47.27, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate + 153.0792 1.436 47.27 C13415 (154.0865, 3995.83)(324.1919, 619.12) FindByMolecularFeature C8 H11 N O2 1 n-Butyl-2-cyanoacrylate +6.556 n-Butyl-2-cyanoacrylate [ C8 H11 N O2, overall=44.86, db=44.86, CAS ID=25154-80-7, KEGG ID=C13415, METLIN ID=69571 ] 25154-80-7 n-Butyl-2-cyanoacrylate +6.556 + 153.0798 6.556 44.86 C13415 (154.0871, 3239.09)(155.0818, 934.54) FindByMolecularFeature C8 H11 N O2 1 N-Butylscopolamine metabolite N-Butylscopolamine metabolite [ C12 H22 N O2, overall=59.89, db=59.89, CAS ID=, METLIN ID=2399 ] N-Butylscopolamine metabolite + 211.1572 1.366 59.89 (445.3049, 944.64)(212.1644, 3091.29)(213.1667, 955.15) FindByMolecularFeature C12 H22 N O2 1 N-cis-tetradec-9Z-enoyl-L-Homoserine lactone N-cis-tetradec-9Z-enoyl-L-Homoserine lactone [ C18 H31 N O3, overall=31.81, db=31.81, METLIN ID=64725 ] N-cis-tetradec-9Z-enoyl-L-Homoserine lactone + 309.2274 1.235 31.81 (332.2138, 725.95)(310.2353, 1873.06) FindByMolecularFeature C18 H31 N O3 1 N-depyridomethyl-Indinavir N-depyridomethyl-Indinavir [ C30 H42 N4 O4, overall=59.38, db=59.38, CAS ID=150323-38-9, METLIN ID=822 ] 150323-38-9 N-depyridomethyl-Indinavir + 272.1504 1.418 59.38 (273.1569, 755.68)(545.3095, 1016.14)(546.3132, 715.53) FindByMolecularFeature C30 H42 N4 O4 1 N-Desmethyltolmetin N-Desmethyltolmetin [ C14 H13 N O3, overall=22.33, db=22.33, CAS ID=83263-12-1, METLIN ID=2872 ] 83263-12-1 N-Desmethyltolmetin + 243.0912 6.056 22.33 (244.0974, 1640.2)(245.11, 635.88)(261.1261, 1179.05) FindByMolecularFeature C14 H13 N O3 1 N-D-Ribosylpurine +2.919 N-D-Ribosylpurine [ C10 H12 N4 O4, overall=47.43, db=47.43, KEGG ID=C15586, METLIN ID=70974 ] N-D-Ribosylpurine +2.919 + 274.0674 2.919 47.43 C15586 (275.0747, 2014.34)(276.0838, 601.2) FindByMolecularFeature C10 H12 N4 O4 1 Neocnidilide Neocnidilide [ C12 H18 O2, overall=75.68, db=75.68, CAS ID=4567-33-3, KEGG ID=C17002, METLIN ID=71493 ] 4567-33-3 Neocnidilide + 216.1114 4.032 75.68 C17002 (217.1186, 3070.89)(218.1275, 388.38) FindByMolecularFeature C12 H18 O2 1 Neolinderatone Neolinderatone [ C35 H44 O4, overall=72.29, db=72.29, Lipid ID=LMPK12140211, METLIN ID=52700 ] Neolinderatone + 528.3246 2.596 72.29 (529.3319, 4426.85)(530.3364, 1385.22) FindByMolecularFeature C35 H44 O4 1 LMPK12140211 Neostigmine Neostigmine [ C12 H19 N2 O2, overall=50.02, db=50.02, CAS ID=59-99-4, KEGG ID=C07258, METLIN ID=1490 ] 59-99-4 Neostigmine + 222.1371 6.57 50.02 C07258 (223.1443, 15534.05)(224.1412, 4296.11)(240.1741, 1072.17) FindByMolecularFeature C12 H19 N2 O2 1 NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) [ C61 H112 N2 O16, overall=54.49, db=54.49, Lipid ID=LMSP0601AA08, METLIN ID=56054 ] NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z)) + 1150.7834 5.699 54.49 (1151.7908, 1907.18)(1152.789, 858.72) FindByMolecularFeature C61 H112 N2 O16 1 LMSP0601AA08 N-Guanylhistamine N-Guanylhistamine [ C6 H11 N5, overall=53.03, db=53.03, CAS ID=18431-51-1, KEGG ID=C07454, METLIN ID=66650 ] 18431-51-1 N-Guanylhistamine + 153.1024 5.536 53.03 C07454 (154.1097, 5702.27)(155.1181, 451.83)(156.1106, 789.85) FindByMolecularFeature C6 H11 N5 1 N-Guanylhistamine +5.958 N-Guanylhistamine [ C6 H11 N5, overall=46.53, db=46.53, CAS ID=18431-51-1, KEGG ID=C07454, METLIN ID=66650 ] 18431-51-1 N-Guanylhistamine +5.958 + 175.0848 5.958 46.53 C07454 (198.0761, 1865.26)(176.0911, 3418.13) FindByMolecularFeature C6 H11 N5 1 NH-DVal(NMe)-Val-OMe +5.679 NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=61.08, db=61.08, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe +5.679 + 244.179 5.679 61.08 (245.1863, 3886.16)(246.1862, 958.36) FindByMolecularFeature C12 H24 N2 O3 1 NH-DVal(NMe)-Val-OMe +8.442 NH-DVal(NMe)-Val-OMe [ C12 H24 N2 O3, overall=72.88, db=72.88, METLIN ID=65477 ] NH-DVal(NMe)-Val-OMe +8.442 + 244.179 8.442 72.88 (245.1863, 5148.58)(246.1906, 1046.33)(247.1922, 743.01) FindByMolecularFeature C12 H24 N2 O3 1 N-heptanoyl-homoserine lactone N-heptanoyl-homoserine lactone [ C11 H19 N O3, overall=87.77, db=87.77, CAS ID=177158-20-2, KEGG ID=C11844, METLIN ID=36736 ] 177158-20-2 N-heptanoyl-homoserine lactone + 213.1372 1.378 87.77 C11844 (214.1445, 32515.28)(215.1472, 6192.58)(216.1513, 1028.13) FindByMolecularFeature C11 H19 N O3 1 N-Histidyl-2-Aminonaphthalene (?NA) N-Histidyl-2-Aminonaphthalene (?NA) [ C16 H16 N4 O, overall=76.80, db=76.80, CAS ID=7424-15-9, METLIN ID=44316 ] 7424-15-9 N-Histidyl-2-Aminonaphthalene (?NA) + 280.1316 1.105 76.8 (281.1388, 5316.65)(282.1497, 953.84) FindByMolecularFeature C16 H16 N4 O 1 N-Hydroxy-L-phenylalanine +1.236 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=48.25, db=48.25, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.236 + 181.0744 1.236 48.25 C19712 (182.0817, 6186.89)(183.08, 2005.43) FindByMolecularFeature C9 H11 N O3 1 N-Hydroxy-L-phenylalanine +1.965 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=61.66, db=61.66, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +1.965 + 198.101 1.965 61.66 C19712 (199.1083, 4544.32)(200.1169, 729.53) FindByMolecularFeature C9 H11 N O3 1 N-Hydroxy-L-phenylalanine +3.58 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=56.19, db=56.19, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +3.58 + 181.0744 3.58 56.19 C19712 (182.0817, 5082.21)(183.0832, 1477.24) FindByMolecularFeature C9 H11 N O3 1 N-Hydroxy-L-phenylalanine +8.614 N-Hydroxy-L-phenylalanine [ C9 H11 N O3, overall=38.68, db=38.68, KEGG ID=C19712, METLIN ID=73312 ] N-Hydroxy-L-phenylalanine +8.614 + 181.0742 8.614 38.68 C19712 (182.0815, 3063.62)(183.0912, 836.32) FindByMolecularFeature C9 H11 N O3 1 N-Hydroxyl-tryptamine N-Hydroxyl-tryptamine [ C10 H12 N2 O, overall=43.99, db=43.99, CAS ID=, KEGG ID=C17203, METLIN ID=63561 ] N-Hydroxyl-tryptamine + 198.0761 2.388 43.99 C17203 (199.0834, 2072.79)(200.0935, 759.03) FindByMolecularFeature C10 H12 N2 O 1 Nicotinamide riboside +6.307 Nicotinamide riboside [ C11 H15 N2 O5, overall=47.36, db=47.36, CAS ID=1341-23-7, KEGG ID=C03150, METLIN ID=5818, HMP ID=HMDB00855 ] 1341-23-7 Nicotinamide riboside +6.307 + 232.1081 6.307 47.36 C03150 (255.0978, 2761.32)(233.1145, 1518.64) FindByMolecularFeature C11 H15 N2 O5 1 HMDB00855 Nigakilactone A Nigakilactone A [ C21 H30 O6, overall=29.77, db=29.77, KEGG ID=C17012, METLIN ID=71501 ] Nigakilactone A + 378.207 1.343 29.77 C17012 (379.2143, 2163.76)(380.2208, 888.58) FindByMolecularFeature C21 H30 O6 1 Nizatidine Nizatidine [ C12 H21 N5 O2 S2, overall=73.05, db=73.05, CAS ID=76963-41-2, KEGG ID=C07270, METLIN ID=1586 ] 76963-41-2 Nizatidine + 331.1131 1.071 73.05 C07270 (332.1204, 3016.68)(333.1199, 601.56)(334.1177, 663.95) FindByMolecularFeature C12 H21 N5 O2 S2 1 N-Nitrosodiethylamine +6.187 N-Nitrosodiethylamine [ C4 H10 N2 O, overall=64.70, db=64.70, CAS ID=55-18-5, KEGG ID=C14422, METLIN ID=70049 ] 55-18-5 N-Nitrosodiethylamine +6.187 + 102.0793 6.187 64.7 C14422 (103.0865, 5475.44)(104.089, 943.87) FindByMolecularFeature C4 H10 N2 O 1 N-Nitroso-N-ethylurea N-Nitroso-N-ethylurea [ C3 H7 N3 O2, overall=47.62, db=47.62, CAS ID=759-73-9, KEGG ID=C19178, METLIN ID=72910 ] 759-73-9 N-Nitroso-N-ethylurea + 117.0537 6.865 47.62 C19178 (257.0951, 591.05)(118.0611, 4714.02) FindByMolecularFeature C3 H7 N3 O2 1 N-nonanoyl-L-Homoserine lactone +7.087 N-nonanoyl-L-Homoserine lactone [ C13 H23 N O3, overall=72.55, db=72.55, CAS ID=177158-21-3, METLIN ID=45725 ] 177158-21-3 N-nonanoyl-L-Homoserine lactone +7.087 + 258.1943 7.087 72.55 (259.2016, 3837.48)(260.1978, 641.0) FindByMolecularFeature C13 H23 N O3 1 Nobilin Nobilin [ C20 H26 O5, overall=73.86, db=73.86, CAS ID=31824-11-0, KEGG ID=C09518, METLIN ID=67770 ] 31824-11-0 Nobilin + 368.1591 1.275 73.86 C09518 (369.1663, 2447.96)(370.1743, 601.11) FindByMolecularFeature C20 H26 O5 1 N-oleoyl isoleucine N-oleoyl isoleucine [ C24 H45 N O3, overall=29.34, db=29.34, Lipid ID=LMFA08020113, METLIN ID=75495 ] N-oleoyl isoleucine + 412.3693 1.072 29.34 (413.3766, 1849.84)(414.3678, 545.86)(415.3627, 557.0) FindByMolecularFeature C24 H45 N O3 1 LMFA08020113 Nordihydrocodeine +1.438 Nordihydrocodeine [ C17 H21 N O3, overall=80.39, db=80.39, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine +1.438 + 304.1787 1.438 80.39 (305.186, 7567.3)(306.1896, 1840.83) FindByMolecularFeature C17 H21 N O3 1 Nordihydrocodeine +1.593 Nordihydrocodeine [ C17 H21 N O3, overall=82.88, db=82.88, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine +1.593 + 304.1785 1.593 82.88 (305.1858, 6614.43)(306.1896, 1494.64) FindByMolecularFeature C17 H21 N O3 1 Nordihydrocodeine +1.631 Nordihydrocodeine [ C17 H21 N O3, overall=96.27, db=96.27, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine +1.631 + 304.1787 1.631 96.27 (305.1859, 10582.65)(306.1892, 2172.53)(307.1925, 629.06) FindByMolecularFeature C17 H21 N O3 1 Nordihydrocodeine +2.405 Nordihydrocodeine [ C17 H21 N O3, overall=67.54, db=67.54, CAS ID=845-69-2, METLIN ID=2094 ] 845-69-2 Nordihydrocodeine +2.405 + 304.1785 2.405 67.54 (305.1858, 3108.4)(306.1906, 924.66) FindByMolecularFeature C17 H21 N O3 1 Noruron +6.676 Noruron [ C13 H22 N2 O, overall=54.48, db=54.48, CAS ID=18530-56-8, KEGG ID=C19111, METLIN ID=72853 ] 18530-56-8 Noruron +6.676 + 244.1529 6.676 54.48 C19111 (245.1601, 3457.06)(246.1669, 816.91) FindByMolecularFeature C13 H22 N2 O 1 N-palmitoyl alanine N-palmitoyl alanine [ C19 H37 N O3, overall=57.85, db=57.85, Lipid ID=LMFA08020123, METLIN ID=75505 ] N-palmitoyl alanine + 327.278 1.077 57.85 (328.2852, 2286.76)(329.2849, 802.36) FindByMolecularFeature C19 H37 N O3 1 LMFA08020123 N-palmitoyl glutamine N-palmitoyl glutamine [ C21 H40 N2 O4, overall=36.65, db=36.65, Lipid ID=LMFA08020127, METLIN ID=75509 ] N-palmitoyl glutamine + 401.325 1.115 36.65 (402.3323, 1633.18)(403.3282, 735.52) FindByMolecularFeature C21 H40 N2 O4 1 LMFA08020127 N-palmitoyl threonine N-palmitoyl threonine [ C20 H39 N O4, overall=58.92, db=58.92, Lipid ID=LMFA08020107, METLIN ID=75489 ] N-palmitoyl threonine + 357.287 5.275 58.92 (358.2943, 2603.31)(359.2983, 1162.63) FindByMolecularFeature C20 H39 N O4 1 LMFA08020107 N-Phenyl-2-naphthylamine N-Phenyl-2-naphthylamine [ C16 H13 N, overall=52.60, db=52.60, CAS ID=135-88-6, KEGG ID=C14694, METLIN ID=70267 ] 135-88-6 N-Phenyl-2-naphthylamine + 219.1032 1.329 52.6 C14694 (220.1105, 2367.94)(221.1135, 804.34) FindByMolecularFeature C16 H13 N 1 N-stearoyl GABA N-stearoyl GABA [ C22 H43 N O3, overall=79.47, db=79.47, Lipid ID=LMFA08020106, METLIN ID=75488 ] N-stearoyl GABA + 391.3073 1.059 79.47 (392.3145, 7637.81)(393.3172, 2115.07) FindByMolecularFeature C22 H43 N O3 1 LMFA08020106 NVP-AEW541 NVP-AEW541 [ C27 H29 N5 O, overall=67.36, db=67.36, METLIN ID=45579 ] NVP-AEW541 + 439.237 4.324 67.36 (440.2443, 2246.36)(441.2468, 980.76) FindByMolecularFeature C27 H29 N5 O 1 O-?-D-Xylosylzeatin +6.123 O-?-D-Xylosylzeatin [ C15 H21 N5 O5, overall=73.06, db=73.06, CAS ID=, KEGG ID=C03300, METLIN ID=64089 ] O-?-D-Xylosylzeatin +6.123 + 351.1545 6.123 73.06 C03300 (352.1618, 2896.38)(353.1647, 781.25) FindByMolecularFeature C15 H21 N5 O5 1 O-Acetylserine O-Acetylserine [ C13 H21 N2 O7 P S, overall=58.92, db=58.92, METLIN ID=6809, HMP ID=HMDB03011 ] O-Acetylserine + 380.0799 1.646 58.92 (381.0872, 2155.36)(382.0899, 703.67) FindByMolecularFeature C13 H21 N2 O7 P S 1 HMDB03011 Olanzapine +4.129 Olanzapine [ C17 H20 N4 S, overall=38.69, db=38.69, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +4.129 + 312.1423 4.129 38.69 C07322 (313.1491, 1344.95)(330.1764, 1590.33) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012 Olanzapine +4.208 Olanzapine [ C17 H20 N4 S, overall=68.55, db=68.55, CAS ID=132539-06-1, KEGG ID=C07322, METLIN ID=58286, HMP ID=HMDB05012 ] 132539-06-1 Olanzapine +4.208 + 334.1244 4.208 68.55 C07322 (335.1316, 4377.62)(336.1349, 759.68) FindByMolecularFeature C17 H20 N4 S 1 HMDB05012 Oleandrose Oleandrose [ C7 H14 O4, overall=47.99, db=47.99, CAS ID=6786-76-1, KEGG ID=C08237, METLIN ID=66856 ] 6786-76-1 Oleandrose + 179.1155 6.272 47.99 C08237 (180.1228, 3274.02)(181.1314, 814.71) FindByMolecularFeature C7 H14 O4 1 Ondansetron Ondansetron [ C18 H19 N3 O, overall=46.66, db=46.66, CAS ID=99614-02-5, KEGG ID=C07325, METLIN ID=1646, HMP ID=HMDB05035 ] 99614-02-5 Ondansetron + 310.1828 8.696 46.66 C07325 (311.1901, 1905.57)(312.1926, 568.12) FindByMolecularFeature C18 H19 N3 O 1 HMDB05035 Ornithine Ornithine [ C5 H12 N2 O2, overall=46.20, db=46.20, CAS ID=70-26-8, KEGG ID=C01602, METLIN ID=27, HMP ID=HMDB00214 ] 70-26-8 Ornithine + 154.074 6.073 46.2 C01602 (155.0813, 4083.24)(156.0773, 937.15) FindByMolecularFeature C5 H12 N2 O2 1 HMDB00214 Orsellinic acid +1.7 Orsellinic acid [ C8 H8 O4, overall=57.52, db=57.52, Lipid ID=LMPK13010001, CAS ID=480-64-8, KEGG ID=C01839, METLIN ID=41017 ] 480-64-8 Orsellinic acid +1.7 + 185.0693 1.7 57.52 C01839 (186.0766, 3342.0)(187.0812, 754.96) FindByMolecularFeature C8 H8 O4 1 LMPK13010001 Oxethazaine Oxethazaine [ C28 H41 N3 O3, overall=60.65, db=60.65, CAS ID=126-27-2, KEGG ID=C12552, METLIN ID=44658 ] 126-27-2 Oxethazaine + 467.3171 1.334 60.65 C12552 (468.3243, 1446.88)(469.3195, 516.47)(470.3304, 857.1) FindByMolecularFeature C28 H41 N3 O3 1 Oxidized dinoflagellate luciferin Oxidized dinoflagellate luciferin [ C33 H38 N4 O7, overall=63.77, db=63.77, KEGG ID=C19705, METLIN ID=73309 ] Oxidized dinoflagellate luciferin + 602.274 1.41 63.77 C19705 (603.2813, 1585.1)(604.2846, 823.86) FindByMolecularFeature C33 H38 N4 O7 1 Oxidized Latia luciferin +8.955 Oxidized Latia luciferin [ C13 H22 O, overall=66.78, db=66.78, KEGG ID=C03527, METLIN ID=65996 ] Oxidized Latia luciferin +8.955 + 216.1476 8.955 66.78 C03527 (217.1549, 5020.57)(218.1613, 1040.21) FindByMolecularFeature C13 H22 O 1 PA(14:0/12:0) PA(14:0/12:0) [ C29 H57 O8 P, overall=72.58, db=72.58, Lipid ID=LMGP10010933, METLIN ID=82099 ] PA(14:0/12:0) + 586.3595 4.204 72.58 (587.3668, 4425.36)(588.3703, 1149.76) FindByMolecularFeature C29 H57 O8 P 1 LMGP10010933 PA(18:2(9Z,12Z)/0:0) PA(18:2(9Z,12Z)/0:0) [ C21 H39 O7 P, overall=42.50, db=42.50, Lipid ID=LMGP10050017, METLIN ID=82336 ] PA(18:2(9Z,12Z)/0:0) + 442.7576 5.955 42.5 (443.7652, 768.04)(886.522, 1129.82) FindByMolecularFeature C21 H39 O7 P 1 LMGP10050017 PA(18:2(9Z,12Z)/12:0) PA(18:2(9Z,12Z)/12:0) [ C33 H61 O8 P, overall=69.81, db=69.81, Lipid ID=LMGP10010338, METLIN ID=81504 ] PA(18:2(9Z,12Z)/12:0) + 638.3911 3.981 69.81 (639.3984, 3145.48)(640.4011, 1226.79) FindByMolecularFeature C33 H61 O8 P 1 LMGP10010338 PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C43 H73 O7 P, overall=61.33, db=61.33, Lipid ID=LMGP10030090, METLIN ID=82330 ] PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) + 732.5103 5.223 61.33 (733.5176, 1394.17)(734.5179, 737.82) FindByMolecularFeature C43 H73 O7 P 1 LMGP10030090 Palmityl Trifluoromethyl Ketone Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=60.04, db=60.04, CAS ID=141022-99-3, METLIN ID=63017 ] 141022-99-3 Palmityl Trifluoromethyl Ketone + 330.2153 6.376 60.04 (331.2226, 1655.08)(332.2244, 588.57) FindByMolecularFeature C17 H31 F3 O 1 Palmityl Trifluoromethyl Ketone +1.11 Palmityl Trifluoromethyl Ketone [ C17 H31 F3 O, overall=45.07, db=45.07, CAS ID=141022-99-3, METLIN ID=63017 ] 141022-99-3 Palmityl Trifluoromethyl Ketone +1.11 + 308.2353 1.11 45.07 (331.2272, 831.65)(309.244, 1019.54)(326.2674, 1462.83) FindByMolecularFeature C17 H31 F3 O 1 Pargyline +5.717 Pargyline [ C11 H13 N, overall=31.20, db=31.20, CAS ID=306-07-0, KEGG ID=C07414, METLIN ID=44165 ] 306-07-0 Pargyline +5.717 + 159.1065 5.717 31.2 C07414 (182.0959, 1643.58)(160.1137, 1427.87) FindByMolecularFeature C11 H13 N 1 Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside] Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside] [ C43 H48 O25, overall=52.97, db=52.97, Lipid ID=LMPK12112963, METLIN ID=51375 ] Patuletin 3-(2''-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-glucoside] + 986.2339 1.011 52.97 (987.2411, 2666.31)(988.2372, 1430.08) FindByMolecularFeature C43 H48 O25 1 LMPK12112963 p-Coumaroylputrescine p-Coumaroylputrescine [ C13 H18 N2 O2, overall=56.32, db=56.32, CAS ID=34136-53-3, KEGG ID=C18326, METLIN ID=72157 ] 34136-53-3 p-Coumaroylputrescine + 234.137 6.387 56.32 C18326 (235.1443, 2505.81)(236.1485, 1194.97) FindByMolecularFeature C13 H18 N2 O2 1 PE(16:1(9Z)/0:0) +6.076 PE(16:1(9Z)/0:0) [ C21 H42 N O7 P, overall=82.63, db=82.63, Lipid ID=LMGP02050010, METLIN ID=77676 ] PE(16:1(9Z)/0:0) +6.076 + 451.2703 6.076 82.63 (452.2775, 5507.25)(453.2806, 1184.14) FindByMolecularFeature C21 H42 N O7 P 1 LMGP02050010 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.587 PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H70 N O8 P, overall=62.13, db=62.13, KEGG ID=C00350, METLIN ID=60789, HMP ID=HMDB09393 ] PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.587 + 781.4671 7.587 62.13 C00350 (782.4744, 4106.97)(783.4793, 1397.12) FindByMolecularFeature C43 H70 N O8 P 1 HMDB09393 PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C25 H42 N O7 P, overall=66.25, db=66.25, Lipid ID=LMGP02050027, METLIN ID=77693 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) + 516.2947 2.536 66.25 (517.302, 2173.55)(518.3063, 806.09) FindByMolecularFeature C25 H42 N O7 P 1 LMGP02050027 PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) [ C40 H68 N O8 P, overall=70.89, db=70.89, Lipid ID=LMGP02010967, METLIN ID=77202 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) + 743.4453 2.476 70.89 (744.4526, 4862.26)(745.456, 2051.74)(746.4583, 780.17) FindByMolecularFeature C40 H68 N O8 P 1 LMGP02010967 PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) +2.706 PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) [ C40 H68 N O8 P, overall=39.69, db=39.69, Lipid ID=LMGP02010967, METLIN ID=77202 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) +2.706 + 743.4448 2.706 39.69 (744.452, 1632.81)(745.4567, 883.87) FindByMolecularFeature C40 H68 N O8 P 1 LMGP02010967 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.378 PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) [ C43 H68 N O8 P, overall=65.28, db=65.28, Lipid ID=LMGP02010977, METLIN ID=77212 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.378 + 779.4505 5.378 65.28 (780.4577, 4779.02)(781.4603, 1547.9) FindByMolecularFeature C43 H68 N O8 P 1 LMGP02010977 PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C45 H70 N O8 P, overall=93.15, db=93.15, Lipid ID=LMGP02010985, METLIN ID=77220 ] PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z)) + 391.7415 5.657 93.15 (392.7479, 1282.04)(784.491, 3568.75)(785.493, 1912.25)(786.4982, 692.73) FindByMolecularFeature C45 H70 N O8 P 1 LMGP02010985 PE(9:0/9:0)[U] +6.409 PE(9:0/9:0)[U] [ C23 H46 N O8 P, overall=59.72, db=59.72, Lipid ID=LMGP02010285, METLIN ID=40682 ] PE(9:0/9:0)[U] +6.409 + 495.2969 6.409 59.72 (496.3042, 8035.08)(497.3072, 658.77) FindByMolecularFeature C23 H46 N O8 P 1 LMGP02010285 Penciclovir Penciclovir [ C10 H15 N5 O3, overall=50.32, db=50.32, CAS ID=39809-25-1, KEGG ID=C07417, METLIN ID=2651 ] 39809-25-1 Penciclovir + 253.1185 1.695 50.32 C07417 (254.1258, 2133.3)(255.1236, 788.89) FindByMolecularFeature C10 H15 N5 O3 1 Pentahomomethionine Pentahomomethionine [ C10 H21 N O2 S, overall=44.62, db=44.62, CAS ID=, KEGG ID=C17229, METLIN ID=64511 ] Pentahomomethionine + 219.1311 6.534 44.62 C17229 (220.1374, 1008.02)(439.2713, 910.16) FindByMolecularFeature C10 H21 N O2 S 1 Perflubron +5.657 Perflubron [ C8 Br F17, overall=43.13, db=43.13, CAS ID=, METLIN ID=43303 ] Perflubron +5.657 + 497.8944 5.657 43.13 (498.9016, 9528.96)(499.9045, 932.35) FindByMolecularFeature C8 Br F17 1 PF-622 PF-622 [ C21 H22 N4 O, overall=76.26, db=76.26, CAS ID=898235-65-9, METLIN ID=64709 ] 898235-65-9 PF-622 + 346.1782 3.202 76.26 (347.1855, 4315.15)(348.19, 1253.09) FindByMolecularFeature C21 H22 N4 O 1 PG(12:0/20:4(5Z,8Z,11Z,14Z)) PG(12:0/20:4(5Z,8Z,11Z,14Z)) [ C38 H67 O10 P, overall=65.97, db=65.97, Lipid ID=LMGP04010062, METLIN ID=78887 ] PG(12:0/20:4(5Z,8Z,11Z,14Z)) + 736.4279 5.218 65.97 (737.4352, 3465.37)(738.4387, 1018.43) FindByMolecularFeature C38 H67 O10 P 1 LMGP04010062 PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) [ C46 H81 O10 P, overall=44.00, db=44.00, Lipid ID=LMGP04010666, METLIN ID=79491 ] PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0) + 824.5571 1.838 44 (825.5693, 1063.25)(826.5725, 1034.74)(842.5887, 1803.51) FindByMolecularFeature C46 H81 O10 P 1 LMGP04010666 PG(22:2(13Z,16Z)/0:0) PG(22:2(13Z,16Z)/0:0) [ C28 H53 O9 P, overall=53.07, db=53.07, Lipid ID=LMGP04050027, METLIN ID=80015 ] PG(22:2(13Z,16Z)/0:0) + 564.3463 4.015 53.07 (565.3536, 6296.68)(566.3574, 1349.35) FindByMolecularFeature C28 H53 O9 P 1 LMGP04050027 PG(O-20:0/0:0) PG(O-20:0/0:0) [ C26 H55 O8 P, overall=45.00, db=45.00, Lipid ID=LMGP04060001, METLIN ID=80025 ] PG(O-20:0/0:0) + 274.1706 1.318 45 (275.1764, 848.13)(549.3515, 1024.35) FindByMolecularFeature C26 H55 O8 P 1 LMGP04060001 Phe Ala Thr Phe Ala Thr [ C16 H23 N3 O5, overall=69.74, db=69.74, METLIN ID=16497 ] Phe Ala Thr + 354.191 6.156 69.74 (355.1983, 2347.4)(356.2006, 679.94) FindByMolecularFeature C16 H23 N3 O5 1 Phe Leu Glu Phe Leu Glu [ C20 H29 N3 O6, overall=82.58, db=82.58, METLIN ID=16696 ] Phe Leu Glu + 212.1166 6.177 82.58 (213.125, 1025.09)(425.2396, 3843.5)(426.2416, 849.98) FindByMolecularFeature C20 H29 N3 O6 1 Phe Leu Glu +6.177 Phe Leu Glu [ C20 H29 N3 O6, overall=80.90, db=80.90, METLIN ID=16696 ] Phe Leu Glu +6.177 + 424.2319 6.177 80.9 (425.2392, 3364.48)(426.2419, 889.19) FindByMolecularFeature C20 H29 N3 O6 1 Phenformin +1.794 Phenformin [ C10 H15 N5, overall=44.34, db=44.34, CAS ID=114-86-3, KEGG ID=C07673, METLIN ID=66713 ] 114-86-3 Phenformin +1.794 + 205.1319 1.794 44.34 C07673 (206.1392, 2555.68)(207.1515, 748.33) FindByMolecularFeature C10 H15 N5 1 Phenicarbazide Phenicarbazide [ C7 H9 N3 O, overall=70.36, db=70.36, CAS ID=103-03-7, KEGG ID=C19498, METLIN ID=73190 ] 103-03-7 Phenicarbazide + 151.0749 7.866 70.36 C19498 (152.0821, 10155.91)(153.0805, 1425.98) FindByMolecularFeature C7 H9 N3 O 1 Phenmedipham +1.451 Phenmedipham [ C16 H16 N2 O4, overall=83.54, db=83.54, CAS ID=13684-63-4, KEGG ID=C18420, METLIN ID=72228 ] 13684-63-4 Phenmedipham +1.451 + 300.1121 1.451 83.54 C18420 (323.1024, 1149.56)(301.1191, 9898.99)(302.1216, 1873.77)(318.1461, 5028.36)(319.1567, 1847.21) FindByMolecularFeature C16 H16 N2 O4 1 Phenylacetylglycine dimethylamide Phenylacetylglycine dimethylamide [ C12 H16 N2 O2, overall=42.52, db=42.52, CAS ID=3738-06-5, KEGG ID=C12958, METLIN ID=69515 ] 6/5/3738 Phenylacetylglycine dimethylamide + 237.1483 8.591 42.52 C12958 (238.1556, 4657.42)(239.1623, 1564.83) FindByMolecularFeature C12 H16 N2 O2 1 Phenylheptatriyne Phenylheptatriyne [ C13 H8, overall=78.47, db=78.47, CAS ID=4300-27-0, KEGG ID=C08456, METLIN ID=66990 ] 4300-27-0 Phenylheptatriyne + 181.089 5.677 78.47 C08456 (182.0962, 6842.04)(183.103, 970.13) FindByMolecularFeature C13 H8 1 Phorbol 12-tiglate 13-decanoate Phorbol 12-tiglate 13-decanoate [ C35 H52 O8, overall=59.85, db=59.85, CAS ID=59086-92-9, KEGG ID=C09157, METLIN ID=67472 ] 59086-92-9 Phorbol 12-tiglate 13-decanoate + 600.3657 8.166 59.85 C09157 (601.373, 5858.05)(602.3764, 869.5) FindByMolecularFeature C35 H52 O8 1 p-Hydroxybenzyldesulphoglucosinolate p-Hydroxybenzyldesulphoglucosinolate [ C14 H19 N O7 S, overall=68.09, db=68.09, CAS ID=, KEGG ID=C17240, METLIN ID=64527 ] p-Hydroxybenzyldesulphoglucosinolate + 345.0884 1.704 68.09 C17240 (346.0957, 5272.66)(347.1, 1154.58) FindByMolecularFeature C14 H19 N O7 S 1 p-Hydroxydextroamphetamine p-Hydroxydextroamphetamine [ C9 H13 N O, overall=51.12, db=51.12, CAS ID=103-86-6, METLIN ID=1962 ] 103-86-6 p-Hydroxydextroamphetamine + 151.1021 4.683 51.12 (174.0915, 21573.65)(175.0948, 3576.55)(152.1084, 4101.56)(153.1036, 980.39) FindByMolecularFeature C9 H13 N O 1 Phyllalbine Phyllalbine [ C16 H21 N O4, overall=63.98, db=63.98, CAS ID=4540-25-4, KEGG ID=C10863, METLIN ID=68639 ] 4540-25-4 Phyllalbine + 291.1475 1.399 63.98 C10863 (292.1547, 4883.04)(293.1604, 1327.7) FindByMolecularFeature C16 H21 N O4 1 Phytophthora mating hormone alpha1 Phytophthora mating hormone alpha1 [ C20 H40 O4, overall=41.66, db=41.66, METLIN ID=53582 ] Phytophthora mating hormone alpha1 + 344.2916 1.392 41.66 (367.2814, 1238.16)(345.2985, 2337.42) FindByMolecularFeature C20 H40 O4 1 PI(12:0/12:0) +1.555 PI(12:0/12:0) [ C33 H63 O13 P, overall=83.54, db=83.54, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +1.555 + 715.429 1.555 83.54 (716.4362, 8830.41)(717.4405, 4222.12)(718.4424, 1087.51) FindByMolecularFeature C33 H63 O13 P 1 LMGP06010962 PI(12:0/12:0) +1.632 PI(12:0/12:0) [ C33 H63 O13 P, overall=81.92, db=81.92, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +1.632 + 715.4295 1.632 81.92 (716.4367, 8182.55)(717.4404, 3869.7)(718.444, 1107.01) FindByMolecularFeature C33 H63 O13 P 1 LMGP06010962 PI(12:0/12:0) +7.574 PI(12:0/12:0) [ C33 H63 O13 P, overall=54.11, db=54.11, Lipid ID=LMGP06010962, METLIN ID=80984 ] PI(12:0/12:0) +7.574 + 715.4279 7.574 54.11 (716.4352, 4096.25)(717.4416, 3602.79)(718.4462, 1477.18) FindByMolecularFeature C33 H63 O13 P 1 LMGP06010962 PI(12:0/20:4(5Z,8Z,11Z,14Z)) PI(12:0/20:4(5Z,8Z,11Z,14Z)) [ C41 H71 O13 P, overall=88.81, db=88.81, Lipid ID=LMGP06010030, METLIN ID=80052 ] PI(12:0/20:4(5Z,8Z,11Z,14Z)) + 819.4915 1.523 88.81 (820.4987, 9444.27)(821.5023, 5125.2)(822.5054, 1624.69) FindByMolecularFeature C41 H71 O13 P 1 LMGP06010030 PI(13:0/21:0) PI(13:0/21:0) [ C43 H83 O13 P, overall=64.23, db=64.23, Lipid ID=LMGP06010904, METLIN ID=80926 ] PI(13:0/21:0) + 838.556 1.526 64.23 (839.5633, 2694.76)(840.5685, 1285.8) FindByMolecularFeature C43 H83 O13 P 1 LMGP06010904 PI(22:1(11Z)/0:0) +1.439 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=73.08, db=73.08, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +1.439 + 671.4029 1.439 73.08 (672.4101, 6208.25)(673.4134, 3471.22)(674.4148, 829.95) FindByMolecularFeature C31 H59 O12 P 1 LMGP06050022 PI(22:1(11Z)/0:0) +1.522 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=85.80, db=85.80, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +1.522 + 671.4031 1.522 85.8 (672.4104, 7650.46)(673.413, 3237.83)(674.4181, 936.23) FindByMolecularFeature C31 H59 O12 P 1 LMGP06050022 PI(22:1(11Z)/0:0) +7.163 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=72.98, db=72.98, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +7.163 + 671.4018 7.163 72.98 (672.4091, 24538.78)(673.4123, 7037.11) FindByMolecularFeature C31 H59 O12 P 1 LMGP06050022 PI(22:1(11Z)/0:0) +7.267 PI(22:1(11Z)/0:0) [ C31 H59 O12 P, overall=72.04, db=72.04, Lipid ID=LMGP06050022, METLIN ID=81187 ] PI(22:1(11Z)/0:0) +7.267 + 671.4017 7.267 72.04 (672.409, 7800.51)(673.4123, 2882.27) FindByMolecularFeature C31 H59 O12 P 1 LMGP06050022 Picrasin C Picrasin C [ C23 H34 O7, overall=43.99, db=43.99, CAS ID=33804-89-6, KEGG ID=C08776, METLIN ID=67194 ] 33804-89-6 Picrasin C + 422.2317 1.497 43.99 C08776 (423.2365, 1228.27)(440.2667, 941.74) FindByMolecularFeature C23 H34 O7 1 Picropodophyllotoxin Acetate Picropodophyllotoxin Acetate [ C24 H24 O9, overall=77.33, db=77.33, CAS ID=, METLIN ID=44080 ] Picropodophyllotoxin Acetate + 456.1415 1.163 77.33 (457.1488, 3347.15)(458.1517, 984.56) FindByMolecularFeature C24 H24 O9 1 Pikromycin +2.539 Pikromycin [ C28 H47 N O8, overall=75.78, db=75.78, Lipid ID=LMPK04000038, KEGG ID=C11999, METLIN ID=41002 ] Pikromycin +2.539 + 525.3292 2.539 75.78 C11999 (526.3364, 4582.35)(527.3415, 1390.34) FindByMolecularFeature C28 H47 N O8 1 LMPK04000038 Pinidine Pinidine [ C9 H17 N, overall=47.52, db=47.52, CAS ID=501-02-0, KEGG ID=C10165, METLIN ID=68168 ] 501-02-0 Pinidine + 139.1355 4.506 47.52 C10165 (140.1414, 1037.14)(157.1698, 2111.52) FindByMolecularFeature C9 H17 N 1 Pinidine +4.355 Pinidine [ C9 H17 N, overall=47.62, db=47.62, CAS ID=501-02-0, KEGG ID=C10165, METLIN ID=68168 ] 501-02-0 Pinidine +4.355 + 139.136 4.355 47.62 C10165 (140.1427, 991.52)(157.1699, 3087.19) FindByMolecularFeature C9 H17 N 1 Piperidine +6.033 Piperidine [ C5 H11 N, overall=73.67, db=73.67, CAS ID=110-89-4, KEGG ID=C01746, METLIN ID=64457 ] 110-89-4 Piperidine +6.033 + 85.0892 6.033 73.67 C01746 (86.0964, 5946.51)(87.0991, 791.26) FindByMolecularFeature C5 H11 N 1 Piperonyl sulfoxide Piperonyl sulfoxide [ C18 H28 O3 S, overall=29.93, db=29.93, CAS ID=120-62-7, KEGG ID=C19147, METLIN ID=72888 ] 120-62-7 Piperonyl sulfoxide + 341.2051 2.415 29.93 C19147 (342.2123, 1814.09)(343.2178, 818.61) FindByMolecularFeature C18 H28 O3 S 1 Piracetam Piracetam [ C6 H10 N2 O2, overall=69.67, db=69.67, CAS ID=7491-74-9, KEGG ID=D01914, METLIN ID=44173 ] 7491-74-9 Piracetam + 142.0731 5.55 69.67 D01914 (143.0804, 7750.9)(144.0813, 818.19) FindByMolecularFeature C6 H10 N2 O2 1 Piracetam +4.735 Piracetam [ C6 H10 N2 O2, overall=28.86, db=28.86, CAS ID=7491-74-9, KEGG ID=D01914, METLIN ID=44173 ] 7491-74-9 Piracetam +4.735 + 142.0733 4.735 28.86 D01914 (143.0806, 3545.13)(144.0753, 778.1) FindByMolecularFeature C6 H10 N2 O2 1 Pirenperone Pirenperone [ C23 H24 F N3 O2, overall=65.56, db=65.56, CAS ID=75444-65-4, METLIN ID=44422 ] 75444-65-4 Pirenperone + 415.169 2.12 65.56 (416.1763, 2184.91)(417.1761, 743.35) FindByMolecularFeature C23 H24 F N3 O2 1 Plastoquinol-9 Plastoquinol-9 [ C53 H82 O2, overall=64.66, db=64.66, KEGG ID=C16695, METLIN ID=71288 ] Plastoquinol-9 + 767.6607 1.023 64.66 C16695 (768.668, 6150.66)(769.6737, 2214.98)(770.6747, 888.08) FindByMolecularFeature C53 H82 O2 1 p-menthane skeleton p-menthane skeleton [ C10 H20, overall=60.06, db=60.06, METLIN ID=53308 ] p-menthane skeleton + 157.1823 4.266 60.06 (158.1896, 3256.14)(159.1931, 874.34) FindByMolecularFeature C10 H20 1 Polygonolide Polygonolide [ C12 H12 O4, overall=81.54, db=81.54, CAS ID=100560-66-5, KEGG ID=C09963, METLIN ID=68050 ] 100560-66-5 Polygonolide + 237.1003 7.209 81.54 C09963 (238.1076, 5946.93)(239.1105, 1071.24) FindByMolecularFeature C12 H12 O4 1 Porphobilinogen Porphobilinogen [ C10 H14 N2 O4, overall=59.28, db=59.28, CAS ID=487-90-1, KEGG ID=C00931, METLIN ID=76, HMP ID=HMDB00245 ] 487-90-1 Porphobilinogen + 226.0955 2.011 59.28 C00931 (227.1028, 4273.25)(228.1073, 1128.72) FindByMolecularFeature C10 H14 N2 O4 1 HMDB00245 Presqualene diphosphate Presqualene diphosphate [ C30 H52 O7 P2, overall=46.80, db=46.80, CAS ID=29849-75-0, KEGG ID=C03428, METLIN ID=6132, HMP ID=HMDB01278 ] 29849-75-0 Presqualene diphosphate + 586.3206 4.589 46.8 C03428 (609.3105, 1296.53)(587.3268, 1476.96) FindByMolecularFeature C30 H52 O7 P2 1 HMDB01278 Pro Gly Phe Pro Gly Phe [ C16 H21 N3 O4, overall=50.31, db=50.31, METLIN ID=18651 ] Pro Gly Phe + 341.1332 2.845 50.31 (342.1405, 2446.42)(343.1493, 1141.17) FindByMolecularFeature C16 H21 N3 O4 1 Pro Lys Ala Pro Lys Ala [ C14 H26 N4 O4, overall=65.15, db=65.15, METLIN ID=15644 ] Pro Lys Ala + 336.1767 2.159 65.15 (337.1839, 3132.62)(338.1885, 886.03) FindByMolecularFeature C14 H26 N4 O4 1 Pro Lys Ala +2.412 Pro Lys Ala [ C14 H26 N4 O4, overall=61.29, db=61.29, METLIN ID=15644 ] Pro Lys Ala +2.412 + 336.1776 2.412 61.29 (337.1849, 2871.57)(338.1871, 1007.32) FindByMolecularFeature C14 H26 N4 O4 1 Pro Lys Gln +2.158 Pro Lys Gln [ C16 H29 N5 O5, overall=78.46, db=78.46, METLIN ID=22577 ] Pro Lys Gln +2.158 + 371.2163 2.158 78.46 (372.2236, 3377.07)(373.227, 837.91) FindByMolecularFeature C16 H29 N5 O5 1 Pro Val Asn Pro Val Asn [ C14 H24 N4 O5, overall=64.08, db=64.08, METLIN ID=22067 ] Pro Val Asn + 328.1743 6.764 64.08 (329.1816, 4329.15)(330.1858, 1300.92) FindByMolecularFeature C14 H24 N4 O5 1 Procaterol +7.166 Procaterol [ C16 H22 N2 O3, overall=49.11, db=49.11, CAS ID=59828-07-8, METLIN ID=44346 ] 59828-07-8 Procaterol +7.166 + 290.1635 7.166 49.11 (291.1708, 1748.19)(292.1674, 601.05) FindByMolecularFeature C16 H22 N2 O3 1 Promacyl +1.308 Promacyl [ C16 H23 N O3, overall=77.33, db=77.33, CAS ID=34264-24-9, KEGG ID=C18955, METLIN ID=72715 ] 34264-24-9 Promacyl +1.308 + 277.1679 1.308 77.33 C18955 (278.1752, 7863.05)(279.1763, 1717.94) FindByMolecularFeature C16 H23 N O3 1 Propoxur +1.261 Propoxur [ C11 H15 N O3, overall=45.77, db=45.77, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +1.261 + 209.1058 1.261 45.77 C14334 (210.1131, 153831.19)(419.2182, 3896.29) FindByMolecularFeature C11 H15 N O3 1 Propoxur +6.72 Propoxur [ C11 H15 N O3, overall=50.91, db=50.91, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +6.72 + 209.1064 6.72 50.91 C14334 (210.1137, 2243.26)(211.1131, 759.29) FindByMolecularFeature C11 H15 N O3 1 Propoxur +7.089 Propoxur [ C11 H15 N O3, overall=52.73, db=52.73, CAS ID=114-26-1, KEGG ID=C14334, METLIN ID=44243 ] 114-26-1 Propoxur +7.089 + 209.1057 7.089 52.73 C14334 (210.113, 2802.02)(211.1203, 645.43) FindByMolecularFeature C11 H15 N O3 1 Propylthiouracil Propylthiouracil [ C7 H10 N2 O S, overall=52.25, db=52.25, CAS ID=51-52-5, KEGG ID=C07569, METLIN ID=2177 ] 51-52-5 Propylthiouracil + 187.0789 3.127 52.25 C07569 (188.0862, 2831.22)(189.0855, 709.07) FindByMolecularFeature C7 H10 N2 O S 1 Prostaglandin D2-biotin +4.314 Prostaglandin D2-biotin [ C36 H60 N4 O6 S, overall=61.15, db=61.15, METLIN ID=44944 ] Prostaglandin D2-biotin +4.314 + 693.4509 4.314 61.15 (694.4582, 1969.23)(695.4619, 902.05) FindByMolecularFeature C36 H60 N4 O6 S 1 PS(18:0/0:0) PS(18:0/0:0) [ C24 H48 N O9 P, overall=71.89, db=71.89, Lipid ID=LMGP03050006, METLIN ID=78834 ] PS(18:0/0:0) + 542.3324 3.657 71.89 (543.3396, 2999.59)(544.3449, 988.91) FindByMolecularFeature C24 H48 N O9 P 1 LMGP03050006 PS(18:0/0:0) +3.804 PS(18:0/0:0) [ C24 H48 N O9 P, overall=77.03, db=77.03, Lipid ID=LMGP03050006, METLIN ID=78834 ] PS(18:0/0:0) +3.804 + 542.3335 3.804 77.03 (543.3408, 7799.9)(544.3437, 1657.02) FindByMolecularFeature C24 H48 N O9 P 1 LMGP03050006 PS(19:0/0:0) +1.196 PS(19:0/0:0) [ C25 H50 N O9 P, overall=63.89, db=63.89, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +1.196 + 539.3247 1.196 63.89 (540.332, 2746.59)(541.333, 932.73)(542.3371, 744.0) FindByMolecularFeature C25 H50 N O9 P 1 LMGP03050028 PS(19:0/0:0) +6.774 PS(19:0/0:0) [ C25 H50 N O9 P, overall=64.50, db=64.50, Lipid ID=LMGP03050028, METLIN ID=78855 ] PS(19:0/0:0) +6.774 + 539.3233 6.774 64.5 (540.3306, 2689.66)(541.3343, 1077.96) FindByMolecularFeature C25 H50 N O9 P 1 LMGP03050028 PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) [ C44 H76 N O10 P, overall=43.27, db=43.27, Lipid ID=LMGP03010631, METLIN ID=78295 ] PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) + 831.4977 3.205 43.27 (832.505, 3575.47)(833.5085, 1987.78) FindByMolecularFeature C44 H76 N O10 P 1 LMGP03010631 PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C26 H42 N O9 P, overall=59.50, db=59.50, Lipid ID=LMGP03050027, METLIN ID=78854 ] PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0) + 543.26 1.335 59.5 (544.2673, 1650.14)(545.2691, 824.02) FindByMolecularFeature C26 H42 N O9 P 1 LMGP03050027 PS(22:2(13Z,16Z)/0:0) PS(22:2(13Z,16Z)/0:0) [ C28 H52 N O9 P, overall=77.18, db=77.18, Lipid ID=LMGP03050024, METLIN ID=78851 ] PS(22:2(13Z,16Z)/0:0) + 594.365 3.551 77.18 (595.3723, 4627.26)(596.3758, 1451.62) FindByMolecularFeature C28 H52 N O9 P 1 LMGP03050024 PS(P-16:0/0:0) PS(P-16:0/0:0) [ C22 H44 N O8 P, overall=77.61, db=77.61, Lipid ID=LMGP03070003, METLIN ID=78866 ] PS(P-16:0/0:0) + 498.3071 3.112 77.61 (499.3144, 3296.36)(500.3163, 941.39) FindByMolecularFeature C22 H44 N O8 P 1 LMGP03070003 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.925 PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C44 H74 N O9 P, overall=88.21, db=88.21, Lipid ID=LMGP03030092, METLIN ID=78832 ] PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.925 + 406.7466 5.925 88.21 (407.7546, 4762.44)(814.5001, 9031.82)(815.5029, 3301.48)(816.5061, 1104.75) FindByMolecularFeature C44 H74 N O9 P 1 LMGP03030092 Pseudoephedrine Pseudoephedrine [ C10 H15 N O, overall=70.35, db=70.35, CAS ID=90-82-4, KEGG ID=C02765, METLIN ID=2189, HMP ID=HMDB01943 ] 90-82-4 Pseudoephedrine + 165.1155 5.904 70.35 C02765 (166.1228, 5882.53)(167.1247, 1158.33) FindByMolecularFeature C10 H15 N O 1 HMDB01943 Psicofuranine Psicofuranine [ C11 H15 N5 O5, overall=45.26, db=45.26, CAS ID=1874-54-0, KEGG ID=C05342, METLIN ID=66308 ] 1874-54-0 Psicofuranine + 297.1042 1.39 45.26 C05342 (298.1115, 3717.4)(299.1132, 850.32) FindByMolecularFeature C11 H15 N5 O5 1 PSN632408 PSN632408 [ C18 H24 N4 O4, overall=39.65, db=39.65, CAS ID=857652-30-3, METLIN ID=64655 ] 857652-30-3 PSN632408 + 360.1818 1.703 39.65 (361.1897, 1224.06)(378.2153, 1469.0) FindByMolecularFeature C18 H24 N4 O4 1 Purine Purine [ C5 H4 N4, overall=63.28, db=63.28, CAS ID=120-73-0, KEGG ID=C15587, METLIN ID=6193, HMP ID=HMDB01366 ] 120-73-0 Purine + 142.0255 4.404 63.28 C15587 (143.0327, 6262.58)(144.0355, 1323.5)(145.0334, 1034.69) FindByMolecularFeature C5 H4 N4 1 HMDB01366 Pyocyanine Pyocyanine [ C13 H12 N2 O, overall=86.28, db=86.28, CAS ID=85-66-5, KEGG ID=C01748, METLIN ID=65644 ] 85-66-5 Pyocyanine + 229.1217 4.494 86.28 C01748 (230.129, 6126.79)(231.1326, 911.52) FindByMolecularFeature C13 H12 N2 O 1 Pyriculol Pyriculol [ C14 H16 O4, overall=63.68, db=63.68, CAS ID=24868-59-5, KEGG ID=C16788, METLIN ID=71342 ] 24868-59-5 Pyriculol + 270.0858 6.367 63.68 C16788 (271.0931, 3704.3)(272.097, 1022.85) FindByMolecularFeature C14 H16 O4 1 Pyrimidine Pyrimidine [ C4 H4 N2, overall=47.22, db=47.22, CAS ID=25247-63-6, KEGG ID=C00396, METLIN ID=58148, HMP ID=HMDB03361 ] 25247-63-6 Pyrimidine + 80.0367 4.286 47.22 C00396 (81.0445, 1901.3)(98.0703, 1273.85) FindByMolecularFeature C4 H4 N2 1 HMDB03361 Quinagolide +2.93 Quinagolide [ C20 H33 N3 O3 S, overall=60.34, db=60.34, CAS ID=87056-78-8, METLIN ID=2207 ] 87056-78-8 Quinagolide +2.93 + 417.205 2.93 60.34 (418.2123, 2875.84)(419.2151, 1013.52) FindByMolecularFeature C20 H33 N3 O3 S 1 Quinapril Quinapril [ C25 H30 N2 O5, overall=62.92, db=62.92, CAS ID=85441-61-8, KEGG ID=C07398, METLIN ID=2216 ] 85441-61-8 Quinapril + 455.2411 1.717 62.92 C07398 (456.2484, 1877.91)(457.2548, 739.92) FindByMolecularFeature C25 H30 N2 O5 1 R-beta-methylphenylethylamine R-beta-methylphenylethylamine [ C9 H13 N, overall=41.64, db=41.64, METLIN ID=84981 ] R-beta-methylphenylethylamine + 135.1046 4.768 41.64 (136.1119, 9284.67)(137.1088, 2373.41) FindByMolecularFeature C9 H13 N 1 R-beta-methylphenylethylamine +4.814 R-beta-methylphenylethylamine [ C9 H13 N, overall=52.64, db=52.64, METLIN ID=84981 ] R-beta-methylphenylethylamine +4.814 + 135.1046 4.814 52.64 (136.1119, 4133.25)(137.112, 967.14) FindByMolecularFeature C9 H13 N 1 Retronecine +1.619 Retronecine [ C8 H13 N O2, overall=46.68, db=46.68, CAS ID=480-85-3, KEGG ID=C06177, METLIN ID=64442 ] 480-85-3 Retronecine +1.619 + 155.095 1.619 46.68 C06177 (156.1023, 3045.62)(157.0998, 877.48) FindByMolecularFeature C8 H13 N O2 1 Retusoquinone Retusoquinone [ C11 H12 O, overall=84.08, db=84.08, CAS ID=, METLIN ID=43959 ] Retusoquinone + 182.0701 2.931 84.08 (183.0774, 2957.94)(184.0818, 331.63) FindByMolecularFeature C11 H12 O 1 Rinderine Rinderine [ C15 H25 N O5, overall=39.73, db=39.73, CAS ID=6029-84-1, KEGG ID=C10378, METLIN ID=68290 ] 6029-84-1 Rinderine + 316.2001 6.662 39.73 C10378 (317.2073, 2630.65)(318.2034, 1090.78) FindByMolecularFeature C15 H25 N O5 1 Ripazepam Ripazepam [ C15 H16 N4 O, overall=69.10, db=69.10, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ] 26308-28-1 Ripazepam + 268.1314 2.116 69.1 C19518 (269.1386, 2186.26)(270.1436, 560.75) FindByMolecularFeature C15 H16 N4 O 1 Rivastigmine +6.087 Rivastigmine [ C14 H22 N2 O2, overall=59.01, db=59.01, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine +6.087 + 250.1694 6.087 59.01 C11766 (251.1766, 4820.24)(252.1739, 1334.34) FindByMolecularFeature C14 H22 N2 O2 1 Rivastigmine +9.18 Rivastigmine [ C14 H22 N2 O2, overall=69.02, db=69.02, CAS ID=123441-03-2, KEGG ID=C11766, METLIN ID=69205 ] 123441-03-2 Rivastigmine +9.18 + 250.1693 9.18 69.02 C11766 (251.1766, 4748.0)(252.1781, 1131.01) FindByMolecularFeature C14 H22 N2 O2 1 Rosaniline Rosaniline [ C20 H19 N3, overall=66.22, db=66.22, CAS ID=632-99-5, KEGG ID=C19252, METLIN ID=72972 ] 632-99-5 Rosaniline + 318.1827 0.816 66.22 C19252 (319.19, 2616.46)(320.1969, 798.4) FindByMolecularFeature C20 H19 N3 1 RU-0211 RU-0211 [ C20 H32 F2 O5, overall=76.86, db=76.86, CAS ID=136790-76-6, KEGG ID=C13707, METLIN ID=69649 ] 136790-76-6 RU-0211 + 407.2485 5.934 76.86 C13707 (408.2557, 5444.83)(409.2586, 842.64) FindByMolecularFeature C20 H32 F2 O5 1 S-(2,4-Dinitrophenyl)glutathione S-(2,4-Dinitrophenyl)glutathione [ C16 H19 N5 O10 S, overall=39.89, db=39.89, CAS ID=26289-39-4, KEGG ID=C11175, METLIN ID=68892 ] 26289-39-4 S-(2,4-Dinitrophenyl)glutathione + 495.071 2.923 39.89 C11175 (496.0783, 1393.48)(497.0777, 698.52) FindByMolecularFeature C16 H19 N5 O10 S 1 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide S-[(E)-Prop-1-enyl]-L-cysteine S-oxide [ C6 H11 N O3 S, overall=46.51, db=46.51, CAS ID=23315-20-0, KEGG ID=C08295, METLIN ID=66892 ] 23315-20-0 S-[(E)-Prop-1-enyl]-L-cysteine S-oxide + 177.0465 1.857 46.51 C08295 (178.0537, 3258.29)(195.0806, 618.25) FindByMolecularFeature C6 H11 N O3 S 1 Saquinavir Saquinavir [ C38 H50 N6 O5, overall=77.79, db=77.79, CAS ID=127779-20-8, KEGG ID=C07243, METLIN ID=2394 ] 127779-20-8 Saquinavir + 687.4131 1.225 77.79 C07243 (688.4204, 5854.56)(689.4245, 2520.25)(690.4304, 958.77) FindByMolecularFeature C38 H50 N6 O5 1 Sarracine Sarracine [ C18 H27 N O5, overall=53.44, db=53.44, CAS ID=2492-09-3, KEGG ID=C10383, METLIN ID=68293 ] 9/3/2492 Sarracine + 337.1892 1.621 53.44 C10383 (338.1965, 2176.18)(339.1957, 782.82) FindByMolecularFeature C18 H27 N O5 1 SB 218655 SB 218655 [ C17 H16 F N5, overall=71.95, db=71.95, CAS ID=165806-51-9, KEGG ID=C14316, METLIN ID=69961 ] 165806-51-9 SB 218655 + 309.1407 1.703 71.95 C14316 (310.148, 8026.39)(311.1507, 1234.37)(312.1489, 671.81) FindByMolecularFeature C17 H16 F N5 1 Schizandrin Schizandrin [ C24 H32 O7, overall=54.59, db=54.59, CAS ID=7432-28-2, KEGG ID=C17064, METLIN ID=71534 ] 7432-28-2 Schizandrin + 454.1968 2.777 54.59 C17064 (455.2041, 1844.17)(456.2098, 954.3) FindByMolecularFeature C24 H32 O7 1 Secbumeton +1.562 Secbumeton [ C10 H19 N5 O, overall=58.31, db=58.31, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ] 26259-45-0 Secbumeton +1.562 + 225.1595 1.562 58.31 C19106 (226.1668, 3927.18)(227.1692, 2475.36) FindByMolecularFeature C10 H19 N5 O 1 Secbumeton +7.403 Secbumeton [ C10 H19 N5 O, overall=61.05, db=61.05, CAS ID=26259-45-0, KEGG ID=C19106, METLIN ID=72848 ] 26259-45-0 Secbumeton +7.403 + 247.1426 7.403 61.05 C19106 (248.1499, 3169.42)(249.1533, 646.1) FindByMolecularFeature C10 H19 N5 O 1 Secogalioside Secogalioside [ C17 H24 O12, overall=49.30, db=49.30, CAS ID=61774-57-0, KEGG ID=C11674, METLIN ID=69151 ] 61774-57-0 Secogalioside + 442.1084 2.876 49.3 C11674 (443.1157, 1516.63)(444.1161, 836.84) FindByMolecularFeature C17 H24 O12 1 Ser Tyr Glu Ser Tyr Glu [ C17 H23 N3 O8, overall=66.86, db=66.86, METLIN ID=23432 ] Ser Tyr Glu + 414.1769 5.786 66.86 (415.1841, 2850.49)(416.1865, 800.53) FindByMolecularFeature C17 H23 N3 O8 1 Serratine +5.478 Serratine [ C16 H25 N O3, overall=76.72, db=76.72, CAS ID=15252-93-4, KEGG ID=C09901, METLIN ID=67996 ] 15252-93-4 Serratine +5.478 + 279.1833 5.478 76.72 C09901 (280.1906, 5883.72)(281.1937, 1470.99) FindByMolecularFeature C16 H25 N O3 1 Sibutramine Sibutramine [ C17 H26 Cl N, overall=41.69, db=41.69, CAS ID=84485-00-7, KEGG ID=C07247, METLIN ID=44427 ] 84485-00-7 Sibutramine + 279.1737 1.351 41.69 C07247 (302.1633, 4354.8)(280.1795, 809.15) FindByMolecularFeature C17 H26 Cl N 1 Songorine +2.121 Songorine [ C22 H31 N O3, overall=49.50, db=49.50, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ] 509-24-0 Songorine +2.121 + 357.2329 2.121 49.5 C08707 (358.2401, 1351.08)(359.2421, 589.56) FindByMolecularFeature C22 H31 N O3 1 Songorine +2.774 Songorine [ C22 H31 N O3, overall=66.59, db=66.59, CAS ID=509-24-0, KEGG ID=C08707, METLIN ID=67141 ] 509-24-0 Songorine +2.774 + 379.2144 2.774 66.59 C08707 (380.2217, 2010.29)(381.2184, 624.15) FindByMolecularFeature C22 H31 N O3 1 stigmast-25-en-3?-ol stigmast-25-en-3?-ol [ C29 H50 O, overall=56.98, db=56.98, METLIN ID=41780 ] stigmast-25-en-3?-ol + 436.3668 1.289 56.98 (437.374, 3861.74)(438.3759, 1739.2) FindByMolecularFeature C29 H50 O 1 Stovaine +4.037 Stovaine [ C14 H21 N O2, overall=76.08, db=76.08, CAS ID=644-26-8, KEGG ID=C14169, METLIN ID=69848 ] 644-26-8 Stovaine +4.037 + 257.1381 4.037 76.08 C14169 (258.1454, 5080.3)(259.1484, 1055.5) FindByMolecularFeature C14 H21 N O2 1 Streptobiosamine Streptobiosamine [ C13 H23 N O9, overall=63.70, db=63.70, CAS ID=126-05-6, KEGG ID=C07655, METLIN ID=66705 ] 126-05-6 Streptobiosamine + 337.137 6.071 63.7 C07655 (338.1443, 3725.33)(339.1494, 987.51) FindByMolecularFeature C13 H23 N O9 1 Styrene +1.152 Styrene [ C8 H8, overall=64.08, db=64.08, CAS ID=100-42-5, KEGG ID=C07083, METLIN ID=66571 ] 100-42-5 Styrene +1.152 + 104.0626 1.152 64.08 C07083 (105.0699, 4034.73)(106.0798, 591.96) FindByMolecularFeature C8 H8 1 SU 5416 +3.052 SU 5416 [ C15 H14 N2 O, overall=36.33, db=36.33, CAS ID=204005-46-9, METLIN ID=45544 ] 204005-46-9 SU 5416 +3.052 + 238.1081 3.052 36.33 (261.0981, 1786.27)(239.1144, 736.59)(256.1406, 752.18) FindByMolecularFeature C15 H14 N2 O 1 Succinylmonocholine Succinylmonocholine [ C9 H18 N O4, overall=50.02, db=50.02, CAS ID=5518-77-4, METLIN ID=2522 ] 5518-77-4 Succinylmonocholine + 186.0908 1.225 50.02 (187.0978, 1121.22)(204.1248, 2052.5)(205.1223, 892.87) FindByMolecularFeature C9 H18 N O4 1 Sulfaphenazole Sulfaphenazole [ C15 H14 N4 O2 S, overall=43.52, db=43.52, CAS ID=526-08-9, KEGG ID=D01954, METLIN ID=4101 ] 526-08-9 Sulfaphenazole + 314.0852 1.064 43.52 D01954 (315.0928, 1110.55)(332.1187, 2033.54) FindByMolecularFeature C15 H14 N4 O2 S 1 Sunitinib Sunitinib [ C22 H27 F N4 O2, overall=54.69, db=54.69, CAS ID=341031-54-7, KEGG ID=D06402, METLIN ID=45411 ] 341031-54-7 Sunitinib + 415.2418 2.011 54.69 D06402 (416.2491, 3947.81)(417.2522, 1242.82) FindByMolecularFeature C22 H27 F N4 O2 1 Swietenidin B Swietenidin B [ C11 H11 N O3, overall=41.86, db=41.86, CAS ID=2721-56-4, KEGG ID=C10741, METLIN ID=68541 ] 2721-56-4 Swietenidin B + 205.075 1.324 41.86 C10741 (206.0823, 3130.03)(428.1839, 570.4) FindByMolecularFeature C11 H11 N O3 1 Tabernamine Tabernamine [ C40 H48 N4 O2, overall=72.02, db=72.02, CAS ID=59626-92-5, KEGG ID=C09242, METLIN ID=67547 ] 59626-92-5 Tabernamine + 616.3782 3.777 72.02 C09242 (617.3854, 3784.59)(618.3882, 1575.81) FindByMolecularFeature C40 H48 N4 O2 1 Tacrolimus Tacrolimus [ C44 H69 N O12, overall=97.89, db=97.89, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus + 803.4815 1.865 97.89 C01375 (804.4888, 6890.76)(805.4921, 3181.73)(806.4951, 945.76) FindByMolecularFeature C44 H69 N O12 1 LMPK04000003 Tacrolimus +2.012 Tacrolimus [ C44 H69 N O12, overall=97.36, db=97.36, Lipid ID=LMPK04000003, CAS ID=104987-11-3, KEGG ID=C01375, METLIN ID=2631 ] 104987-11-3 Tacrolimus +2.012 + 803.4816 2.012 97.36 C01375 (804.4889, 8923.03)(805.4922, 4496.65)(806.4947, 1365.36) FindByMolecularFeature C44 H69 N O12 1 LMPK04000003 Tauroursocholic acid +3.234 Tauroursocholic acid [ C26 H45 N O7 S, overall=55.68, db=55.68, Lipid ID=LMST05040014, METLIN ID=57999 ] Tauroursocholic acid +3.234 + 515.2945 3.234 55.68 (516.3017, 2461.15)(517.3047, 805.35) FindByMolecularFeature C26 H45 N O7 S 1 LMST05040014 Tetradecanoylcarnitine Tetradecanoylcarnitine [ C21 H42 N O4, overall=46.81, db=46.81, CAS ID=25597-07-3, METLIN ID=58293, HMP ID=HMDB05066 ] 25597-07-3 Tetradecanoylcarnitine + 371.304 1.102 46.81 (372.3103, 1671.16)(760.646, 1257.0) FindByMolecularFeature C21 H42 N O4 1 HMDB05066 Tetrahexosylceramide (d18:1/9Z-18:1) Tetrahexosylceramide (d18:1/9Z-18:1) [ C62 H112 N2 O23, overall=36.07, db=36.07, CAS ID=11034-93-8, KEGG ID=C03272, METLIN ID=7212, HMP ID=HMDB04959 ] 11034-93-8 Tetrahexosylceramide (d18:1/9Z-18:1) + 1252.7625 5.704 36.07 C03272 (1253.7697, 1449.87)(1254.7642, 588.29) FindByMolecularFeature C62 H112 N2 O23 1 HMDB04959 Tetralin Tetralin [ C10 H12, overall=32.74, db=32.74, CAS ID=119-64-2, KEGG ID=C14114, METLIN ID=69808 ] 119-64-2 Tetralin + 132.0922 1.261 32.74 C14114 (133.0984, 810.96)(265.1934, 1115.29) FindByMolecularFeature C10 H12 1 Tetranor-PGF1alpha +1.213 Tetranor-PGF1alpha [ C16 H28 O5, overall=76.38, db=76.38, Lipid ID=LMFA03010213, METLIN ID=74978 ] Tetranor-PGF1alpha +1.213 + 322.1764 1.213 76.38 (323.1837, 4024.44)(324.1862, 942.42) FindByMolecularFeature C16 H28 O5 1 LMFA03010213 TG(14:0/14:0/14:0) TG(14:0/14:0/14:0) [ C45 H86 O6, overall=60.61, db=60.61, Lipid ID=LMGL03012616, METLIN ID=75581 ] TG(14:0/14:0/14:0) + 739.6683 1.05 60.61 (740.6756, 1971.38)(741.6769, 1060.2) FindByMolecularFeature C45 H86 O6 1 LMGL03012616 TG(15:0/18:2(9Z,12Z)/16:0)[iso6] TG(15:0/18:2(9Z,12Z)/16:0)[iso6] [ C52 H96 O6, overall=61.22, db=61.22, METLIN ID=62444, HMP ID=HMDB11710 ] TG(15:0/18:2(9Z,12Z)/16:0)[iso6] + 833.7463 1.102 61.22 (834.7535, 4158.06)(835.7573, 2518.84)(836.7682, 3167.0) FindByMolecularFeature C52 H96 O6 1 HMDB11710 TG(15:0/20:1(11Z)/14:0)[iso6] TG(15:0/20:1(11Z)/14:0)[iso6] [ C52 H98 O6, overall=77.05, db=77.05, METLIN ID=62447, HMP ID=HMDB11713 ] TG(15:0/20:1(11Z)/14:0)[iso6] + 835.7622 1.163 77.05 (836.7695, 4274.17)(837.7737, 2220.01)(838.7803, 1304.93) FindByMolecularFeature C52 H98 O6 1 HMDB11713 TG(16:0/14:0/16:0)[iso3] TG(16:0/14:0/16:0)[iso3] [ C49 H94 O6, overall=86.74, db=86.74, METLIN ID=61719, HMP ID=HMDB10411 ] TG(16:0/14:0/16:0)[iso3] + 795.7302 1.116 86.74 (796.7374, 4733.2)(797.7417, 2208.19)(798.7419, 945.16) FindByMolecularFeature C49 H94 O6 1 HMDB10411 TG(16:0/14:0/16:1(9Z))[iso6] TG(16:0/14:0/16:1(9Z))[iso6] [ C49 H92 O6, overall=61.57, db=61.57, METLIN ID=61720, HMP ID=HMDB10412 ] TG(16:0/14:0/16:1(9Z))[iso6] + 793.7156 1.083 61.57 (794.7228, 6113.01)(795.7264, 3216.28)(796.7373, 3055.8) FindByMolecularFeature C49 H92 O6 1 HMDB10412 TG(16:0/14:0/18:0)[iso6] TG(16:0/14:0/18:0)[iso6] [ C51 H98 O6, overall=59.68, db=59.68, METLIN ID=61721, HMP ID=HMDB10413 ] TG(16:0/14:0/18:0)[iso6] + 823.7611 1.171 59.68 (824.7684, 2469.24)(825.7726, 891.37) FindByMolecularFeature C51 H98 O6 1 HMDB10413 TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] [ C55 H100 O6, overall=64.69, db=64.69, Lipid ID=LMGL03010135, CAS ID=, METLIN ID=4832 ] TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6] + 873.7775 1.118 64.69 (874.7848, 1660.03)(875.7892, 1057.02)(876.7982, 940.06) FindByMolecularFeature C55 H100 O6 1 LMGL03010135 TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6] TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6] [ C57 H104 O6, overall=60.03, db=60.03, Lipid ID=LMGL03010262, CAS ID=, METLIN ID=4959 ] TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6] + 901.8091 1.19 60.03 (902.8164, 2256.47)(903.82, 1595.58) FindByMolecularFeature C57 H104 O6 1 LMGL03010262 TG(16:1(9Z)/14:0/18:1(9Z))[iso6] TG(16:1(9Z)/14:0/18:1(9Z))[iso6] [ C51 H94 O6, overall=61.95, db=61.95, METLIN ID=61727, HMP ID=HMDB10421 ] TG(16:1(9Z)/14:0/18:1(9Z))[iso6] + 819.7308 1.082 61.95 (820.7381, 4556.56)(821.7424, 2726.25) FindByMolecularFeature C51 H94 O6 1 HMDB10421 TG(16:1(9Z)/18:0/18:1(9Z))[iso6] +1.207 TG(16:1(9Z)/18:0/18:1(9Z))[iso6] [ C55 H102 O6, overall=61.57, db=61.57, Lipid ID=LMGL03010101, CAS ID=, METLIN ID=4799 ] TG(16:1(9Z)/18:0/18:1(9Z))[iso6] +1.207 + 875.7935 1.207 61.57 (876.8008, 2067.95)(877.8055, 1276.01)(878.8158, 1052.27) FindByMolecularFeature C55 H102 O6 1 LMGL03010101 TG(17:0/17:0/17:2(9Z,12Z))[iso3] TG(17:0/17:0/17:2(9Z,12Z))[iso3] [ C54 H100 O6, overall=62.38, db=62.38, Lipid ID=LMGL03010048, CAS ID=, METLIN ID=4747 ] TG(17:0/17:0/17:2(9Z,12Z))[iso3] + 861.7776 1.144 62.38 (862.7848, 2312.84)(863.789, 1212.17) FindByMolecularFeature C54 H100 O6 1 LMGL03010048 TG(18:0/16:0/18:1(11Z))[iso6] TG(18:0/16:0/18:1(11Z))[iso6] [ C55 H104 O6, overall=58.22, db=58.22, METLIN ID=61737, HMP ID=HMDB10431 ] TG(18:0/16:0/18:1(11Z))[iso6] + 877.8099 1.348 58.22 (878.8172, 1612.1)(879.8224, 1190.44) FindByMolecularFeature C55 H104 O6 1 HMDB10431 TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] [ C57 H102 O6, overall=59.71, db=59.71, Lipid ID=LMGL03010291, CAS ID=, METLIN ID=5013 ] TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6] + 899.793 1.112 59.71 (900.8002, 1368.03)(901.8039, 891.74) FindByMolecularFeature C57 H102 O6 1 LMGL03010291 TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] [ C53 H96 O6, overall=62.97, db=62.97, METLIN ID=61755, HMP ID=HMDB10449 ] TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6] + 845.7465 1.085 62.97 (846.7537, 2009.82)(847.7578, 1053.13) FindByMolecularFeature C53 H96 O6 1 HMDB10449 THA +1.096 THA [ C24 H36 O2, overall=44.18, db=44.18, Lipid ID=LMFA01030822, METLIN ID=74358 ] THA +1.096 + 178.136 1.096 44.18 (179.1422, 875.16)(357.2799, 1432.37) FindByMolecularFeature C24 H36 O2 1 LMFA01030822 Thalsimine +1.717 Thalsimine [ C38 H40 N2 O7, overall=49.15, db=49.15, CAS ID=5525-36-0, KEGG ID=C09661, METLIN ID=67869 ] 5525-36-0 Thalsimine +1.717 + 636.2798 1.717 49.15 C09661 (637.287, 4528.68)(638.2895, 2067.7) FindByMolecularFeature C38 H40 N2 O7 1 Thapsigargin +3.667 Thapsigargin [ C34 H50 O12, overall=40.60, db=40.60, KEGG ID=C09561, METLIN ID=41196 ] Thapsigargin +3.667 + 650.3312 3.667 40.6 C09561 (651.3385, 1276.28)(652.3415, 928.03)(653.354, 1350.13) FindByMolecularFeature C34 H50 O12 1 Thr Ala Thr Thr Ala Thr [ C11 H21 N3 O6, overall=73.76, db=73.76, METLIN ID=23238 ] Thr Ala Thr + 291.1432 6.246 73.76 (292.1504, 5958.08)(293.1545, 1213.91) FindByMolecularFeature C11 H21 N3 O6 1 Todralazine Todralazine [ C11 H12 N4 O2, overall=59.84, db=59.84, CAS ID=14679-73-3, METLIN ID=43492 ] 14679-73-3 Todralazine + 249.1221 7.123 59.84 (250.1294, 2015.41)(251.1312, 613.39) FindByMolecularFeature C11 H12 N4 O2 1 Tolbutamide Tolbutamide [ C12 H18 N2 O3 S, overall=66.63, db=66.63, CAS ID=64-77-7, KEGG ID=C07148, METLIN ID=2868 ] 64-77-7 Tolbutamide + 287.1294 4.186 66.63 C07148 (288.1366, 2324.13)(289.1407, 1050.2)(290.1368, 822.19) FindByMolecularFeature C12 H18 N2 O3 S 1 Tolperisone Tolperisone [ C16 H23 N O, overall=74.30, db=74.30, CAS ID=3644-61-9, METLIN ID=43502 ] 3644-61-9 Tolperisone + 267.1593 3.251 74.3 (268.1666, 3798.49)(269.1689, 931.43) FindByMolecularFeature C16 H23 N O 1 Trandolapril glucuronide Trandolapril glucuronide [ C30 H42 N2 O11, overall=52.84, db=52.84, CAS ID=, METLIN ID=2891 ] Trandolapril glucuronide + 623.303 3.909 52.84 (624.3103, 1929.71)(625.3188, 1036.07) FindByMolecularFeature C30 H42 N2 O11 1 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene [ C20 H18 O2, overall=74.80, db=74.80, CAS ID=68162-13-0, KEGG ID=C19490, METLIN ID=73184 ] 68162-13-0 trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene + 290.1305 1.767 74.8 C19490 (291.1377, 1918.75)(292.1419, 565.57) FindByMolecularFeature C20 H18 O2 1 Triangularine Triangularine [ C18 H25 N O5, overall=55.95, db=55.95, CAS ID=87340-27-0, KEGG ID=C10410, METLIN ID=68314 ] 87340-27-0 Triangularine + 335.1737 1.467 55.95 C10410 (336.181, 2634.67)(337.1859, 1058.57) FindByMolecularFeature C18 H25 N O5 1 TRIBOA TRIBOA [ C8 H7 N O5, overall=67.90, db=67.90, KEGG ID=C15771, METLIN ID=71098 ] TRIBOA + 197.0337 0.921 67.9 C15771 (198.041, 5262.93)(199.0439, 858.12) FindByMolecularFeature C8 H7 N O5 1 Tricaine +3.332 Tricaine [ C9 H11 N O2, overall=41.91, db=41.91, CAS ID=582-33-2, KEGG ID=C18090, METLIN ID=72021 ] 582-33-2 Tricaine +3.332 + 165.0797 3.332 41.91 C18090 (166.0869, 5353.01)(167.0968, 1165.29) FindByMolecularFeature C9 H11 N O2 1 Trichostatin A +1.651 Trichostatin A [ C17 H22 N2 O3, overall=79.36, db=79.36, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +1.651 + 302.1631 1.651 79.36 (303.1703, 7599.14)(304.1741, 1878.65) FindByMolecularFeature C17 H22 N2 O3 1 LMPK01000055 Trichostatin A +6.204 Trichostatin A [ C17 H22 N2 O3, overall=51.92, db=51.92, Lipid ID=LMPK01000055, CAS ID=58880-19-6, METLIN ID=46755 ] 58880-19-6 Trichostatin A +6.204 + 319.1894 6.204 51.92 (320.1967, 3387.72)(321.1955, 1142.71) FindByMolecularFeature C17 H22 N2 O3 1 LMPK01000055 Trichothecin +2.454 Trichothecin [ C19 H24 O5, overall=59.96, db=59.96, CAS ID=6379-69-7, KEGG ID=C09742, METLIN ID=67917 ] 6379-69-7 Trichothecin +2.454 + 332.163 2.454 59.96 C09742 (333.1702, 2789.97)(334.1743, 1087.01) FindByMolecularFeature C19 H24 O5 1 Tricin 7-neohesperidoside Tricin 7-neohesperidoside [ C29 H34 O16, overall=50.57, db=50.57, Lipid ID=LMPK12110862, METLIN ID=49290 ] Tricin 7-neohesperidoside + 655.2064 1.027 50.57 (656.2136, 3415.25)(657.22, 1834.91)(658.2228, 1592.95) FindByMolecularFeature C29 H34 O16 1 LMPK12110862 Tris(2-methyl-1-aziridinyl)phosphine oxide Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=43.77, db=43.77, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide + 215.1199 6.244 43.77 C19556 (238.1089, 1958.08)(216.1278, 837.03) FindByMolecularFeature C9 H18 N3 O P 1 Tris(2-methyl-1-aziridinyl)phosphine oxide +6.058 Tris(2-methyl-1-aziridinyl)phosphine oxide [ C9 H18 N3 O P, overall=47.28, db=47.28, CAS ID=57-39-6, KEGG ID=C19556, METLIN ID=73227 ] 57-39-6 Tris(2-methyl-1-aziridinyl)phosphine oxide +6.058 + 215.1184 6.058 47.28 C19556 (238.1077, 1736.51)(216.1255, 804.83) FindByMolecularFeature C9 H18 N3 O P 1 Trp Ile Arg Trp Ile Arg [ C23 H35 N7 O4, overall=75.29, db=75.29, METLIN ID=17280 ] Trp Ile Arg + 490.3023 3.977 75.29 (491.3096, 5568.04)(492.3137, 1231.89) FindByMolecularFeature C23 H35 N7 O4 1 Trp Pro Trp Pro [ C16 H19 N3 O3, overall=46.30, db=46.30, METLIN ID=23980 ] Trp Pro + 301.1413 8.384 46.3 (302.1493, 1731.15)(603.2866, 885.0) FindByMolecularFeature C16 H19 N3 O3 1 Trp Ser Trp Ser [ C14 H17 N3 O4, overall=74.28, db=74.28, METLIN ID=23683 ] Trp Ser + 308.15 8.558 74.28 (309.1572, 16780.37)(310.1573, 2397.24) FindByMolecularFeature C14 H17 N3 O4 1 Trp Thr Trp Trp Thr Trp [ C26 H29 N5 O5, overall=61.34, db=61.34, METLIN ID=22414 ] Trp Thr Trp + 491.2198 6.056 61.34 (492.227, 3878.66)(493.2301, 876.93) FindByMolecularFeature C26 H29 N5 O5 1 Tumonoic Acid A Tumonoic Acid A [ C19 H33 N O4, overall=39.17, db=39.17, METLIN ID=65396 ] Tumonoic Acid A + 339.2412 1.111 39.17 (340.2485, 2934.16)(341.242, 1098.99) FindByMolecularFeature C19 H33 N O4 1 Tussilagine +6.789 Tussilagine [ C10 H17 N O3, overall=62.16, db=62.16, CAS ID=80151-77-5, KEGG ID=C10411, METLIN ID=68315 ] 80151-77-5 Tussilagine +6.789 + 199.1212 6.789 62.16 C10411 (200.1285, 2689.86)(201.132, 708.04) FindByMolecularFeature C10 H17 N O3 1 Tylosin Tylosin [ C46 H77 N O17, overall=50.54, db=50.54, Lipid ID=LMPK04000004, CAS ID=1401-69-0, KEGG ID=C01457, METLIN ID=40964 ] 1401-69-0 Tylosin + 915.5149 1.838 50.54 C01457 (916.5222, 1999.84)(917.5283, 1149.44) FindByMolecularFeature C46 H77 N O17 1 LMPK04000004 Tyr Leu +8.699 Tyr Leu [ C15 H22 N2 O4, overall=73.76, db=73.76, METLIN ID=24037 ] Tyr Leu +8.699 + 294.158 8.699 73.76 (295.1652, 4486.51)(296.168, 1149.69) FindByMolecularFeature C15 H22 N2 O4 1 Tyr Met Glu Tyr Met Glu [ C19 H27 N3 O7 S, overall=64.20, db=64.20, METLIN ID=17013 ] Tyr Met Glu + 458.1825 6.508 64.2 (459.1897, 2507.55)(460.1948, 714.79) FindByMolecularFeature C19 H27 N3 O7 S 1 Tyr Phe Tyr Phe [ C18 H20 N2 O4, overall=50.76, db=50.76, METLIN ID=23970 ] Tyr Phe + 328.1405 2.926 50.76 (329.1477, 2536.11)(330.1501, 926.61)(346.1749, 860.21) FindByMolecularFeature C18 H20 N2 O4 1 Tyr Tyr +3.579 Tyr Tyr [ C18 H20 N2 O5, overall=64.64, db=64.64, METLIN ID=23766 ] Tyr Tyr +3.579 + 344.1346 3.579 64.64 (345.1419, 3403.51)(346.147, 831.43) FindByMolecularFeature C18 H20 N2 O5 1 Tyr Tyr Pro Tyr Tyr Pro [ C23 H27 N3 O6, overall=44.38, db=44.38, METLIN ID=23115 ] Tyr Tyr Pro + 463.1753 1.423 44.38 (464.1825, 2146.11)(465.1844, 973.04) FindByMolecularFeature C23 H27 N3 O6 1 TyrMe-Nap-OH +1.041 TyrMe-Nap-OH [ C29 H26 N2 O7, overall=43.80, db=43.80, METLIN ID=65340 ] TyrMe-Nap-OH +1.041 + 531.2038 1.041 43.8 (532.2111, 2103.16)(533.2146, 1088.09) FindByMolecularFeature C29 H26 N2 O7 1 Ursiniolide A Ursiniolide A [ C22 H28 O7, overall=72.68, db=72.68, CAS ID=52677-96-0, KEGG ID=C09572, METLIN ID=67814 ] 52677-96-0 Ursiniolide A + 421.2103 4.56 72.68 C09572 (422.2176, 2276.64)(423.2236, 639.11) FindByMolecularFeature C22 H28 O7 1 Val Arg Pro Val Arg Pro [ C16 H30 N6 O4, overall=36.70, db=36.70, METLIN ID=23376 ] Val Arg Pro + 370.2314 1.049 36.7 (371.2398, 1365.07)(388.2646, 2893.91) FindByMolecularFeature C16 H30 N6 O4 1 Val Arg Tyr Val Arg Tyr [ C20 H32 N6 O5, overall=38.04, db=38.04, METLIN ID=21645 ] Val Arg Tyr + 436.2459 1.35 38.04 (437.2528, 1292.53)(454.2805, 1093.78)(455.2937, 452.76) FindByMolecularFeature C20 H32 N6 O5 1 Val Arg Val +1.394 Val Arg Val [ C16 H32 N6 O4, overall=48.76, db=48.76, METLIN ID=20255 ] Val Arg Val +1.394 + 389.2775 1.394 48.76 (390.2847, 4194.01)(391.2845, 2314.31) FindByMolecularFeature C16 H32 N6 O4 1 Val Asp Trp Val Asp Trp [ C20 H26 N4 O6, overall=38.66, db=38.66, METLIN ID=23096 ] Val Asp Trp + 435.2155 5.668 38.66 (436.2228, 2318.65)(437.2252, 972.93) FindByMolecularFeature C20 H26 N4 O6 1 Val Ile +7.318 Val Ile [ C11 H22 N2 O3, overall=48.16, db=48.16, METLIN ID=23923 ] Val Ile +7.318 + 230.1632 7.318 48.16 (231.1705, 1911.87)(232.1695, 651.06) FindByMolecularFeature C11 H22 N2 O3 1 Val Leu +6.825 Val Leu [ C11 H22 N2 O3, overall=51.41, db=51.41, METLIN ID=23950 ] Val Leu +6.825 + 252.1451 6.825 51.41 (253.1524, 1529.94)(254.1528, 588.43) FindByMolecularFeature C11 H22 N2 O3 1 Val Tyr Phe Val Tyr Phe [ C23 H29 N3 O5, overall=43.43, db=43.43, METLIN ID=21013 ] Val Tyr Phe + 449.1966 1.067 43.43 (450.2039, 1661.41)(451.2103, 703.26)(452.2016, 888.75) FindByMolecularFeature C23 H29 N3 O5 1 Val Val +8.186 Val Val [ C10 H20 N2 O3, overall=57.47, db=57.47, METLIN ID=23988 ] Val Val +8.186 + 216.1475 8.186 57.47 (217.1548, 4746.66)(218.1589, 614.96)(219.1479, 722.6) FindByMolecularFeature C10 H20 N2 O3 1 Valdecoxib Valdecoxib [ C16 H14 N2 O3 S, overall=63.27, db=63.27, CAS ID=181695-72-7, METLIN ID=43886 ] 181695-72-7 Valdecoxib + 331.0997 1.966 63.27 (332.107, 2142.82)(333.1092, 655.66) FindByMolecularFeature C16 H14 N2 O3 S 1 Valeroidine Valeroidine [ C13 H23 N O3, overall=72.59, db=72.59, CAS ID=490-96-0, KEGG ID=C10869, METLIN ID=68643 ] 490-96-0 Valeroidine + 241.1679 6.377 72.59 C10869 (242.1752, 2724.45)(243.1802, 583.56) FindByMolecularFeature C13 H23 N O3 1 Valproic acid glucuronide Valproic acid glucuronide [ C14 H24 O8, overall=46.62, db=46.62, CAS ID=60113-83-9, KEGG ID=C03033, METLIN ID=2991, HMP ID=HMDB00901 ] 60113-83-9 Valproic acid glucuronide + 320.1494 3.225 46.62 C03033 (321.1567, 2225.12)(322.1575, 872.9) FindByMolecularFeature C14 H24 O8 1 HMDB00901 Vinyl-L-NIO Vinyl-L-NIO [ C9 H17 N3 O2, overall=34.48, db=34.48, CAS ID=728944-69-2, METLIN ID=62972 ] 728944-69-2 Vinyl-L-NIO + 199.1302 3.644 34.48 (200.1375, 2458.64)(201.1382, 744.08) FindByMolecularFeature C9 H17 N3 O2 1 VPGPR Enterostatin +7.764 VPGPR Enterostatin [ C23 H40 N8 O6, overall=54.82, db=54.82, CAS ID=144964-56-7, METLIN ID=58161, HMP ID=HMDB03577 ] 144964-56-7 VPGPR Enterostatin +7.764 + 541.3302 7.764 54.82 (542.3375, 7440.73)(543.3414, 1413.95) FindByMolecularFeature C23 H40 N8 O6 1 HMDB03577 V-PYRRO/NO +4.102 V-PYRRO/NO [ C6 H11 N3 O2, overall=83.31, db=83.31, CAS ID=179344-98-0, METLIN ID=62984 ] 179344-98-0 V-PYRRO/NO +4.102 + 157.0853 4.102 83.31 (158.0925, 18923.52)(159.0949, 2174.62) FindByMolecularFeature C6 H11 N3 O2 1 Xestoaminol C +4.357 Xestoaminol C [ C14 H31 N O, overall=80.49, db=80.49, Lipid ID=LMSP01080033, METLIN ID=53933 ] Xestoaminol C +4.357 + 229.2407 4.357 80.49 (230.248, 5108.98)(231.252, 1056.01) FindByMolecularFeature C14 H31 N O 1 LMSP01080033 Zalcitabine +1.729 Zalcitabine [ C9 H13 N3 O3, overall=52.92, db=52.92, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +1.729 + 211.0965 1.729 52.92 C07207 (212.1038, 4512.06)(213.1028, 1246.92) FindByMolecularFeature C9 H13 N3 O3 1 Zalcitabine +3.995 Zalcitabine [ C9 H13 N3 O3, overall=56.72, db=56.72, CAS ID=7481-89-2, KEGG ID=C07207, METLIN ID=3061 ] 7481-89-2 Zalcitabine +3.995 + 211.0966 3.995 56.72 C07207 (212.1038, 2737.43)(213.1064, 1255.74) FindByMolecularFeature C9 H13 N3 O3 1 Zaprinast Zaprinast [ C13 H13 N5 O2, overall=60.80, db=60.80, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast + 271.1064 1.92 60.8 (272.1137, 3633.97)(273.1223, 926.07) FindByMolecularFeature C13 H13 N5 O2 1 Zaprinast +6.875 Zaprinast [ C13 H13 N5 O2, overall=70.34, db=70.34, CAS ID=37762-06-4, METLIN ID=44292 ] 37762-06-4 Zaprinast +6.875 + 271.1061 6.875 70.34 (272.1134, 3588.49)(273.1171, 894.96) FindByMolecularFeature C13 H13 N5 O2 1 Z-Gly-Pro-Leu-Gly-Pro Z-Gly-Pro-Leu-Gly-Pro [ C28 H39 N5 O8, overall=58.02, db=58.02, CAS ID=2646-61-9, KEGG ID=C03183, METLIN ID=65925 ] 2646-61-9 Z-Gly-Pro-Leu-Gly-Pro + 590.3038 2.772 58.02 C03183 (591.311, 1895.8)(592.3157, 827.25) FindByMolecularFeature C28 H39 N5 O8 1 Zinnolide Zinnolide [ C15 H18 O5, overall=53.47, db=53.47, CAS ID=99257-12-2, KEGG ID=C09983, METLIN ID=68063 ] 99257-12-2 Zinnolide + 295.143 1.53 53.47 C09983 (296.1503, 2160.11)(297.1492, 733.13) FindByMolecularFeature C15 H18 O5 1 Zizyphine A Zizyphine A [ C33 H49 N5 O6, overall=69.56, db=69.56, CAS ID=51059-42-8, KEGG ID=C10015, METLIN ID=68094 ] 51059-42-8 Zizyphine A + 611.3673 1.838 69.56 C10015 (612.3746, 1704.89)(613.3774, 728.56) FindByMolecularFeature C33 H49 N5 O6 1 Zolpidem Metabolite I Zolpidem Metabolite I [ C19 H19 N3 O3, overall=71.97, db=71.97, CAS ID=109461-65-6, METLIN ID=3072 ] 109461-65-6 Zolpidem Metabolite I + 359.1264 6.06 71.97 (360.1337, 2456.59)(361.1325, 598.5) FindByMolecularFeature C19 H19 N3 O3 1 METABOLITES_END #END